SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
10 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _AAUUCCCUGGCCUUCCCUUGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: AAUUCCCUGGCCUUCCCUUGU
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: 17, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 62, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 61, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 51, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 50, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 49, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 48, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 47, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 46, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 45, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 44, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 43, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 42, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 41, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 40, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 39, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 38, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 37, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 36, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 35, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 34, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 33, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 32, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 31, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _AAUUCCCUGGCCUUCCCUUGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: AAUUCCCUGGCCUUCCCUUGU
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: 17, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 62, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 61, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 51, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 50, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 49, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 48, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 47, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 46, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 45, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 44, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 43, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 42, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 41, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 40, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 39, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 38, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 37, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 36, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 35, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 34, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 33, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 32, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 31, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _AAUUCCCUGGCCUUCCCUUGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: AAUUCCCUGGCCUUCCCUUGU
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: 17, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 62, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 61, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 51, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 50, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 49, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 48, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 47, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 46, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 45, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 44, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 43, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 42, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 41, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 40, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 39, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 38, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 37, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 36, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 35, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 34, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 33, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 32, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 31, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _AAUUCCCUGGCCUUCCCUUGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: AAUUCCCUGGCCUUCCCUUGU
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: 17, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 62, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 61, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 51, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 50, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 49, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 48, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 47, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 46, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 45, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 44, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 43, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 42, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 41, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 40, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 39, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 38, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 37, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 36, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 35, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 34, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 33, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 32, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 31, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _AAUUCCCUGGCCUUCCCUUGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: AAUUCCCUGGCCUUCCCUUGU
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: 17, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 62, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 61, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 51, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 50, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 49, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 48, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 47, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 46, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 45, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 44, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 43, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 42, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 41, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 40, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 39, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 38, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 37, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 36, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 35, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 34, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 33, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 32, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 31, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _AAUUCCCUGGCCUUCCCUUGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: AAUUCCCUGGCCUUCCCUUGU
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: 17, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 62, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 61, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 51, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 50, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 49, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 48, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 47, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 46, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 45, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 44, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 43, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 42, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 41, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 40, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 39, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 38, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 37, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 36, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 35, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 34, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 33, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 32, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 31, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _AAUUCCCUGGCCUUCCCUUGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: AAUUCCCUGGCCUUCCCUUGU
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: 17, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 62, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 61, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 51, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 50, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 49, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 48, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 47, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 46, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 45, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 44, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 43, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 42, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 41, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 40, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 39, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 38, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 37, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 36, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 35, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 34, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 33, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 32, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 31, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _AAUUCCCUGGCCUUCCCUUGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: AAUUCCCUGGCCUUCCCUUGU
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: 17, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 62, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 61, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 51, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 50, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 49, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 48, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 47, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 46, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 45, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 44, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 43, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 42, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 41, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 40, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 39, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 38, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 37, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 36, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 35, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 34, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 33, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 32, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 31, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _AAUUCCCUGGCCUUCCCUUGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: AAUUCCCUGGCCUUCCCUUGU
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: 17, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 62, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 61, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 51, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 50, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 49, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 48, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 47, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 46, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 45, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 44, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 43, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 42, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 41, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 40, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 39, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 38, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 37, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 36, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 35, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 34, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 33, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 32, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 31, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA21-e30d845d/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _AAUUCCCUGGCCUUCCCUUGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: AAUUCCCUGGCCUUCCCUUGU
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: 17, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 62, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 61, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 51, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 50, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 49, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 48, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 47, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 46, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 45, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 44, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 43, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 42, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 41, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 40, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 39, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 38, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 37, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 36, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 35, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 34, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 33, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 32, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 31, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 2720.408997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2720.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.450955 (E_RNA)
where:
Base-Base interactions energy: -8.219
where: short stacking energy: -8.219
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: 3141.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 2720.408997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2720.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.450955 (E_RNA)
where:
Base-Base interactions energy: -8.219
where: short stacking energy: -8.219
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: 3141.860 (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: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 2720.408997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2720.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.450955 (E_RNA)
where:
Base-Base interactions energy: -8.219
where: short stacking energy: -8.219
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: 3141.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 2720.408997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2720.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.450955 (E_RNA)
where:
Base-Base interactions energy: -8.219
where: short stacking energy: -8.219
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: 3141.860 (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: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 2720.408997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2720.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.450955 (E_RNA)
where:
Base-Base interactions energy: -8.219
where: short stacking energy: -8.219
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: 3141.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 2720.408997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2720.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.450955 (E_RNA)
where:
Base-Base interactions energy: -8.219
where: short stacking energy: -8.219
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: 3141.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 2720.408997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2720.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.450955 (E_RNA)
where:
Base-Base interactions energy: -8.219
where: short stacking energy: -8.219
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: 3141.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 2720.408997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2720.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.450955 (E_RNA)
where:
Base-Base interactions energy: -8.219
where: short stacking energy: -8.219
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: 3141.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 2720.408997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2720.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.450955 (E_RNA)
where:
Base-Base interactions energy: -8.219
where: short stacking energy: -8.219
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: 3141.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 2720.408997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2720.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.450955 (E_RNA)
where:
Base-Base interactions energy: -8.219
where: short stacking energy: -8.219
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: 3141.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -762.113574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.113574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.964033 (E_RNA)
where:
Base-Base interactions energy: -501.652
where: short stacking energy: -184.272
Base-Backbone interact. energy: -0.947
local terms energy: -273.364769
where:
bonds (distance) C4'-P energy: -58.477
bonds (distance) P-C4' energy: -70.970
flat angles C4'-P-C4' energy: -60.354
flat angles P-C4'-P energy: -40.495
tors. eta vs tors. theta energy: -43.069
Dist. restrs. and SS energy: 13.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -698.181643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.181643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.629325 (E_RNA)
where:
Base-Base interactions energy: -453.607
where: short stacking energy: -201.475
Base-Backbone interact. energy: -0.394
local terms energy: -259.628628
where:
bonds (distance) C4'-P energy: -69.303
bonds (distance) P-C4' energy: -60.950
flat angles C4'-P-C4' energy: -54.190
flat angles P-C4'-P energy: -37.936
tors. eta vs tors. theta energy: -37.250
Dist. restrs. and SS energy: 15.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -786.628177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.628177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.618999 (E_RNA)
where:
Base-Base interactions energy: -501.745
where: short stacking energy: -228.925
Base-Backbone interact. energy: 0.577
local terms energy: -301.015076
where:
bonds (distance) C4'-P energy: -63.924
bonds (distance) P-C4' energy: -70.941
flat angles C4'-P-C4' energy: -69.491
flat angles P-C4'-P energy: -33.807
tors. eta vs tors. theta energy: -62.852
Dist. restrs. and SS energy: 14.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -700.933236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.933236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.947127 (E_RNA)
where:
Base-Base interactions energy: -463.936
where: short stacking energy: -194.463
Base-Backbone interact. energy: -1.295
local terms energy: -251.904818
where:
bonds (distance) C4'-P energy: -59.026
bonds (distance) P-C4' energy: -58.411
flat angles C4'-P-C4' energy: -58.672
flat angles P-C4'-P energy: -35.650
tors. eta vs tors. theta energy: -40.146
Dist. restrs. and SS energy: 16.014 (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: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -709.696917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.696917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.233915 (E_RNA)
where:
Base-Base interactions energy: -453.638
where: short stacking energy: -188.004
Base-Backbone interact. energy: -0.726
local terms energy: -267.612366
where:
bonds (distance) C4'-P energy: -64.245
bonds (distance) P-C4' energy: -69.753
flat angles C4'-P-C4' energy: -54.863
flat angles P-C4'-P energy: -33.885
tors. eta vs tors. theta energy: -44.866
Dist. restrs. and SS energy: 11.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -660.534213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.534213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.049094 (E_RNA)
where:
Base-Base interactions energy: -445.833
where: short stacking energy: -172.691
Base-Backbone interact. energy: -0.207
local terms energy: -226.008839
where:
bonds (distance) C4'-P energy: -50.771
bonds (distance) P-C4' energy: -61.256
flat angles C4'-P-C4' energy: -42.131
flat angles P-C4'-P energy: -37.161
tors. eta vs tors. theta energy: -34.691
Dist. restrs. and SS energy: 11.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -641.388114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.388114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.244408 (E_RNA)
where:
Base-Base interactions energy: -422.941
where: short stacking energy: -179.865
Base-Backbone interact. energy: 0.598
local terms energy: -227.901440
where:
bonds (distance) C4'-P energy: -56.614
bonds (distance) P-C4' energy: -52.552
flat angles C4'-P-C4' energy: -60.038
flat angles P-C4'-P energy: -32.428
tors. eta vs tors. theta energy: -26.270
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: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -635.045424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.045424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.061607 (E_RNA)
where:
Base-Base interactions energy: -424.666
where: short stacking energy: -165.853
Base-Backbone interact. energy: -0.380
local terms energy: -221.016110
where:
bonds (distance) C4'-P energy: -45.329
bonds (distance) P-C4' energy: -57.547
flat angles C4'-P-C4' energy: -52.466
flat angles P-C4'-P energy: -33.873
tors. eta vs tors. theta energy: -31.801
Dist. restrs. and SS energy: 11.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -567.047376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.047376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.625074 (E_RNA)
where:
Base-Base interactions energy: -389.614
where: short stacking energy: -148.164
Base-Backbone interact. energy: 9.028
local terms energy: -208.038956
where:
bonds (distance) C4'-P energy: -54.396
bonds (distance) P-C4' energy: -58.278
flat angles C4'-P-C4' energy: -42.943
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -30.641
Dist. restrs. and SS energy: 21.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -495.968294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.968294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.287860 (E_RNA)
where:
Base-Base interactions energy: -310.968
where: short stacking energy: -124.862
Base-Backbone interact. energy: 4.773
local terms energy: -212.092232
where:
bonds (distance) C4'-P energy: -39.366
bonds (distance) P-C4' energy: -63.499
flat angles C4'-P-C4' energy: -53.809
flat angles P-C4'-P energy: -45.908
tors. eta vs tors. theta energy: -9.509
Dist. restrs. and SS energy: 22.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -839.166280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.166280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.064488 (E_RNA)
where:
Base-Base interactions energy: -561.773
where: short stacking energy: -225.602
Base-Backbone interact. energy: -1.154
local terms energy: -297.137872
where:
bonds (distance) C4'-P energy: -68.087
bonds (distance) P-C4' energy: -76.907
flat angles C4'-P-C4' energy: -60.894
flat angles P-C4'-P energy: -37.652
tors. eta vs tors. theta energy: -53.597
Dist. restrs. and SS energy: 20.898 (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: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -853.313258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.313258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.230907 (E_RNA)
where:
Base-Base interactions energy: -572.165
where: short stacking energy: -213.317
Base-Backbone interact. energy: -0.134
local terms energy: -288.932019
where:
bonds (distance) C4'-P energy: -63.947
bonds (distance) P-C4' energy: -72.582
flat angles C4'-P-C4' energy: -68.673
flat angles P-C4'-P energy: -41.501
tors. eta vs tors. theta energy: -42.228
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: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -732.814223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.814223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.535729 (E_RNA)
where:
Base-Base interactions energy: -500.416
where: short stacking energy: -184.598
Base-Backbone interact. energy: -0.582
local terms energy: -242.538143
where:
bonds (distance) C4'-P energy: -59.515
bonds (distance) P-C4' energy: -60.575
flat angles C4'-P-C4' energy: -57.941
flat angles P-C4'-P energy: -36.421
tors. eta vs tors. theta energy: -28.087
Dist. restrs. and SS energy: 10.722 (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: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -784.113131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.113131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.292512 (E_RNA)
where:
Base-Base interactions energy: -526.156
where: short stacking energy: -205.876
Base-Backbone interact. energy: -1.276
local terms energy: -263.860939
where:
bonds (distance) C4'-P energy: -68.382
bonds (distance) P-C4' energy: -72.511
flat angles C4'-P-C4' energy: -59.905
flat angles P-C4'-P energy: -26.170
tors. eta vs tors. theta energy: -36.892
Dist. restrs. and SS energy: 7.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -714.435999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.435999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.470998 (E_RNA)
where:
Base-Base interactions energy: -462.325
where: short stacking energy: -200.971
Base-Backbone interact. energy: -2.211
local terms energy: -263.934588
where:
bonds (distance) C4'-P energy: -61.587
bonds (distance) P-C4' energy: -66.715
flat angles C4'-P-C4' energy: -46.832
flat angles P-C4'-P energy: -39.614
tors. eta vs tors. theta energy: -49.186
Dist. restrs. and SS energy: 14.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -691.307817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.307817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.728997 (E_RNA)
where:
Base-Base interactions energy: -484.724
where: short stacking energy: -193.361
Base-Backbone interact. energy: 1.866
local terms energy: -222.870196
where:
bonds (distance) C4'-P energy: -58.970
bonds (distance) P-C4' energy: -55.539
flat angles C4'-P-C4' energy: -52.033
flat angles P-C4'-P energy: -23.682
tors. eta vs tors. theta energy: -32.646
Dist. restrs. and SS energy: 14.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -698.914893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.914893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.793518 (E_RNA)
where:
Base-Base interactions energy: -483.311
where: short stacking energy: -180.921
Base-Backbone interact. energy: -0.680
local terms energy: -223.801676
where:
bonds (distance) C4'-P energy: -46.105
bonds (distance) P-C4' energy: -60.820
flat angles C4'-P-C4' energy: -47.542
flat angles P-C4'-P energy: -36.885
tors. eta vs tors. theta energy: -32.449
Dist. restrs. and SS energy: 8.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -695.917770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.917770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.714588 (E_RNA)
where:
Base-Base interactions energy: -479.620
where: short stacking energy: -203.353
Base-Backbone interact. energy: 1.109
local terms energy: -232.238351
where:
bonds (distance) C4'-P energy: -54.245
bonds (distance) P-C4' energy: -59.658
flat angles C4'-P-C4' energy: -53.913
flat angles P-C4'-P energy: -31.191
tors. eta vs tors. theta energy: -33.231
Dist. restrs. and SS energy: 14.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -629.015981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.015981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.613737 (E_RNA)
where:
Base-Base interactions energy: -416.463
where: short stacking energy: -156.185
Base-Backbone interact. energy: -1.461
local terms energy: -227.689532
where:
bonds (distance) C4'-P energy: -56.656
bonds (distance) P-C4' energy: -54.404
flat angles C4'-P-C4' energy: -56.656
flat angles P-C4'-P energy: -32.249
tors. eta vs tors. theta energy: -27.724
Dist. restrs. and SS energy: 16.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -577.853757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.853757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.319650 (E_RNA)
where:
Base-Base interactions energy: -398.796
where: short stacking energy: -157.823
Base-Backbone interact. energy: -1.179
local terms energy: -190.344003
where:
bonds (distance) C4'-P energy: -49.556
bonds (distance) P-C4' energy: -51.547
flat angles C4'-P-C4' energy: -52.390
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -16.505
Dist. restrs. and SS energy: 12.466 (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: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -929.764716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.764716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.820870 (E_RNA)
where:
Base-Base interactions energy: -649.781
where: short stacking energy: -233.712
Base-Backbone interact. energy: -1.381
local terms energy: -284.659160
where:
bonds (distance) C4'-P energy: -63.716
bonds (distance) P-C4' energy: -64.880
flat angles C4'-P-C4' energy: -60.501
flat angles P-C4'-P energy: -39.805
tors. eta vs tors. theta energy: -55.757
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: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -840.198640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.198640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.218358 (E_RNA)
where:
Base-Base interactions energy: -568.402
where: short stacking energy: -231.830
Base-Backbone interact. energy: 0.365
local terms energy: -290.181856
where:
bonds (distance) C4'-P energy: -59.716
bonds (distance) P-C4' energy: -64.288
flat angles C4'-P-C4' energy: -65.964
flat angles P-C4'-P energy: -48.922
tors. eta vs tors. theta energy: -51.291
Dist. restrs. and SS energy: 18.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -833.105320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.105320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.185764 (E_RNA)
where:
Base-Base interactions energy: -551.659
where: short stacking energy: -237.347
Base-Backbone interact. energy: -1.184
local terms energy: -291.342810
where:
bonds (distance) C4'-P energy: -72.046
bonds (distance) P-C4' energy: -58.969
flat angles C4'-P-C4' energy: -64.366
flat angles P-C4'-P energy: -30.151
tors. eta vs tors. theta energy: -65.810
Dist. restrs. and SS energy: 11.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -708.701436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.701436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.259320 (E_RNA)
where:
Base-Base interactions energy: -456.952
where: short stacking energy: -188.734
Base-Backbone interact. energy: -0.760
local terms energy: -261.547335
where:
bonds (distance) C4'-P energy: -75.356
bonds (distance) P-C4' energy: -50.483
flat angles C4'-P-C4' energy: -59.046
flat angles P-C4'-P energy: -40.778
tors. eta vs tors. theta energy: -35.885
Dist. restrs. and SS energy: 10.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -743.204345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.204345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.857845 (E_RNA)
where:
Base-Base interactions energy: -501.122
where: short stacking energy: -214.553
Base-Backbone interact. energy: -1.332
local terms energy: -257.163722
where:
bonds (distance) C4'-P energy: -69.356
bonds (distance) P-C4' energy: -64.696
flat angles C4'-P-C4' energy: -44.348
flat angles P-C4'-P energy: -39.036
tors. eta vs tors. theta energy: -39.727
Dist. restrs. and SS energy: 14.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -697.641261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.641261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.756150 (E_RNA)
where:
Base-Base interactions energy: -453.943
where: short stacking energy: -199.415
Base-Backbone interact. energy: -1.017
local terms energy: -256.967404
where:
bonds (distance) C4'-P energy: -47.843
bonds (distance) P-C4' energy: -57.571
flat angles C4'-P-C4' energy: -67.107
flat angles P-C4'-P energy: -45.456
tors. eta vs tors. theta energy: -38.990
Dist. restrs. and SS energy: 14.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -756.389505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.389505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.697325 (E_RNA)
where:
Base-Base interactions energy: -529.195
where: short stacking energy: -223.199
Base-Backbone interact. energy: 0.078
local terms energy: -233.580880
where:
bonds (distance) C4'-P energy: -49.863
bonds (distance) P-C4' energy: -50.691
flat angles C4'-P-C4' energy: -51.928
flat angles P-C4'-P energy: -33.186
tors. eta vs tors. theta energy: -47.913
Dist. restrs. and SS energy: 6.308 (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: 4
Temperature: 1.250000
Total energy: -782.369769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.369769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.622318 (E_RNA)
where:
Base-Base interactions energy: -524.461
where: short stacking energy: -201.934
Base-Backbone interact. energy: -1.098
local terms energy: -262.062743
where:
bonds (distance) C4'-P energy: -61.045
bonds (distance) P-C4' energy: -56.225
flat angles C4'-P-C4' energy: -55.939
flat angles P-C4'-P energy: -37.842
tors. eta vs tors. theta energy: -51.012
Dist. restrs. and SS energy: 5.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -668.713715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.713715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.132604 (E_RNA)
where:
Base-Base interactions energy: -480.457
where: short stacking energy: -168.055
Base-Backbone interact. energy: 1.727
local terms energy: -204.402030
where:
bonds (distance) C4'-P energy: -42.991
bonds (distance) P-C4' energy: -48.141
flat angles C4'-P-C4' energy: -40.851
flat angles P-C4'-P energy: -36.957
tors. eta vs tors. theta energy: -35.462
Dist. restrs. and SS energy: 14.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -669.946807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.946807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.662065 (E_RNA)
where:
Base-Base interactions energy: -433.623
where: short stacking energy: -173.633
Base-Backbone interact. energy: -0.593
local terms energy: -244.446027
where:
bonds (distance) C4'-P energy: -50.515
bonds (distance) P-C4' energy: -54.861
flat angles C4'-P-C4' energy: -58.148
flat angles P-C4'-P energy: -35.938
tors. eta vs tors. theta energy: -44.985
Dist. restrs. and SS energy: 8.715 (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: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -929.145230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.145230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.323812 (E_RNA)
where:
Base-Base interactions energy: -634.975
where: short stacking energy: -268.118
Base-Backbone interact. energy: -1.035
local terms energy: -304.313350
where:
bonds (distance) C4'-P energy: -63.209
bonds (distance) P-C4' energy: -73.959
flat angles C4'-P-C4' energy: -69.387
flat angles P-C4'-P energy: -36.828
tors. eta vs tors. theta energy: -60.930
Dist. restrs. and SS energy: 11.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -844.985401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.985401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.937981 (E_RNA)
where:
Base-Base interactions energy: -567.818
where: short stacking energy: -263.570
Base-Backbone interact. energy: -0.143
local terms energy: -296.883652
where:
bonds (distance) C4'-P energy: -58.957
bonds (distance) P-C4' energy: -65.616
flat angles C4'-P-C4' energy: -68.707
flat angles P-C4'-P energy: -47.221
tors. eta vs tors. theta energy: -56.382
Dist. restrs. and SS energy: 18.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -885.534829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.534829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.336807 (E_RNA)
where:
Base-Base interactions energy: -617.817
where: short stacking energy: -242.187
Base-Backbone interact. energy: -0.811
local terms energy: -272.708662
where:
bonds (distance) C4'-P energy: -62.480
bonds (distance) P-C4' energy: -61.496
flat angles C4'-P-C4' energy: -58.142
flat angles P-C4'-P energy: -33.172
tors. eta vs tors. theta energy: -57.418
Dist. restrs. and SS energy: 5.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -898.985996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.985996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.287998 (E_RNA)
where:
Base-Base interactions energy: -626.756
where: short stacking energy: -253.518
Base-Backbone interact. energy: -0.757
local terms energy: -279.775225
where:
bonds (distance) C4'-P energy: -51.559
bonds (distance) P-C4' energy: -62.797
flat angles C4'-P-C4' energy: -52.439
flat angles P-C4'-P energy: -51.936
tors. eta vs tors. theta energy: -61.043
Dist. restrs. and SS energy: 8.302 (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: 5
Temperature: 1.100000
Total energy: -705.522784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.522784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.265817 (E_RNA)
where:
Base-Base interactions energy: -467.654
where: short stacking energy: -183.891
Base-Backbone interact. energy: -1.805
local terms energy: -252.806154
where:
bonds (distance) C4'-P energy: -65.590
bonds (distance) P-C4' energy: -67.343
flat angles C4'-P-C4' energy: -53.830
flat angles P-C4'-P energy: -31.994
tors. eta vs tors. theta energy: -34.049
Dist. restrs. and SS energy: 16.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -823.106244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.106244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.753963 (E_RNA)
where:
Base-Base interactions energy: -569.991
where: short stacking energy: -236.401
Base-Backbone interact. energy: 0.285
local terms energy: -259.717961
where:
bonds (distance) C4'-P energy: -49.622
bonds (distance) P-C4' energy: -54.966
flat angles C4'-P-C4' energy: -59.176
flat angles P-C4'-P energy: -35.298
tors. eta vs tors. theta energy: -60.656
Dist. restrs. and SS energy: 5.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -652.192578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.192578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.835546 (E_RNA)
where:
Base-Base interactions energy: -436.450
where: short stacking energy: -191.889
Base-Backbone interact. energy: -0.433
local terms energy: -233.307729
where:
bonds (distance) C4'-P energy: -43.300
bonds (distance) P-C4' energy: -59.683
flat angles C4'-P-C4' energy: -56.329
flat angles P-C4'-P energy: -31.655
tors. eta vs tors. theta energy: -42.341
Dist. restrs. and SS energy: 17.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -758.829420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.829420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.842473 (E_RNA)
where:
Base-Base interactions energy: -514.292
where: short stacking energy: -195.103
Base-Backbone interact. energy: -0.445
local terms energy: -255.105278
where:
bonds (distance) C4'-P energy: -49.067
bonds (distance) P-C4' energy: -64.875
flat angles C4'-P-C4' energy: -57.828
flat angles P-C4'-P energy: -39.780
tors. eta vs tors. theta energy: -43.555
Dist. restrs. and SS energy: 11.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -729.640947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.640947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.066819 (E_RNA)
where:
Base-Base interactions energy: -491.863
where: short stacking energy: -186.308
Base-Backbone interact. energy: -1.483
local terms energy: -251.720477
where:
bonds (distance) C4'-P energy: -51.475
bonds (distance) P-C4' energy: -52.432
flat angles C4'-P-C4' energy: -62.324
flat angles P-C4'-P energy: -51.672
tors. eta vs tors. theta energy: -33.817
Dist. restrs. and SS energy: 15.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -673.073583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.073583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.456018 (E_RNA)
where:
Base-Base interactions energy: -490.238
where: short stacking energy: -194.301
Base-Backbone interact. energy: 0.398
local terms energy: -188.699651
where:
bonds (distance) C4'-P energy: -48.631
bonds (distance) P-C4' energy: -31.608
flat angles C4'-P-C4' energy: -52.132
flat angles P-C4'-P energy: -16.524
tors. eta vs tors. theta energy: -39.806
Dist. restrs. and SS energy: 5.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -961.923773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.923773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.090412 (E_RNA)
where:
Base-Base interactions energy: -668.986
where: short stacking energy: -276.023
Base-Backbone interact. energy: -1.380
local terms energy: -298.724419
where:
bonds (distance) C4'-P energy: -65.780
bonds (distance) P-C4' energy: -56.497
flat angles C4'-P-C4' energy: -67.099
flat angles P-C4'-P energy: -40.668
tors. eta vs tors. theta energy: -68.681
Dist. restrs. and SS energy: 7.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -836.120505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.120505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.144064 (E_RNA)
where:
Base-Base interactions energy: -576.284
where: short stacking energy: -222.801
Base-Backbone interact. energy: -0.188
local terms energy: -273.672481
where:
bonds (distance) C4'-P energy: -70.764
bonds (distance) P-C4' energy: -56.981
flat angles C4'-P-C4' energy: -53.515
flat angles P-C4'-P energy: -42.742
tors. eta vs tors. theta energy: -49.670
Dist. restrs. and SS energy: 14.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -901.727832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.727832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.124822 (E_RNA)
where:
Base-Base interactions energy: -601.408
where: short stacking energy: -244.414
Base-Backbone interact. energy: -0.091
local terms energy: -306.810231
where:
bonds (distance) C4'-P energy: -72.056
bonds (distance) P-C4' energy: -63.738
flat angles C4'-P-C4' energy: -63.968
flat angles P-C4'-P energy: -43.870
tors. eta vs tors. theta energy: -63.178
Dist. restrs. and SS energy: 6.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -864.482377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.482377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.306895 (E_RNA)
where:
Base-Base interactions energy: -580.372
where: short stacking energy: -239.400
Base-Backbone interact. energy: -0.667
local terms energy: -291.267828
where:
bonds (distance) C4'-P energy: -70.298
bonds (distance) P-C4' energy: -67.721
flat angles C4'-P-C4' energy: -61.867
flat angles P-C4'-P energy: -37.413
tors. eta vs tors. theta energy: -53.968
Dist. restrs. and SS energy: 7.825 (S_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: 6
Temperature: 1.100000
Total energy: -849.363149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.363149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.199158 (E_RNA)
where:
Base-Base interactions energy: -573.242
where: short stacking energy: -271.417
Base-Backbone interact. energy: -1.200
local terms energy: -285.757488
where:
bonds (distance) C4'-P energy: -52.764
bonds (distance) P-C4' energy: -58.952
flat angles C4'-P-C4' energy: -60.629
flat angles P-C4'-P energy: -45.197
tors. eta vs tors. theta energy: -68.216
Dist. restrs. and SS energy: 10.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -674.485622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.485622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.907378 (E_RNA)
where:
Base-Base interactions energy: -465.152
where: short stacking energy: -187.793
Base-Backbone interact. energy: 0.561
local terms energy: -218.315440
where:
bonds (distance) C4'-P energy: -47.366
bonds (distance) P-C4' energy: -49.395
flat angles C4'-P-C4' energy: -55.993
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -39.286
Dist. restrs. and SS energy: 8.422 (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: 8
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -818.540727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.540727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.850151 (E_RNA)
where:
Base-Base interactions energy: -571.042
where: short stacking energy: -225.219
Base-Backbone interact. energy: 0.660
local terms energy: -253.467780
where:
bonds (distance) C4'-P energy: -54.252
bonds (distance) P-C4' energy: -66.520
flat angles C4'-P-C4' energy: -49.515
flat angles P-C4'-P energy: -38.061
tors. eta vs tors. theta energy: -45.120
Dist. restrs. and SS energy: 5.309 (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: 5
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -643.331526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.331526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.366970 (E_RNA)
where:
Base-Base interactions energy: -434.799
where: short stacking energy: -180.056
Base-Backbone interact. energy: -1.652
local terms energy: -219.916043
where:
bonds (distance) C4'-P energy: -50.611
bonds (distance) P-C4' energy: -51.609
flat angles C4'-P-C4' energy: -47.360
flat angles P-C4'-P energy: -35.869
tors. eta vs tors. theta energy: -34.467
Dist. restrs. and SS energy: 13.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -772.673157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.673157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.794658 (E_RNA)
where:
Base-Base interactions energy: -540.508
where: short stacking energy: -216.530
Base-Backbone interact. energy: -1.510
local terms energy: -235.776332
where:
bonds (distance) C4'-P energy: -56.839
bonds (distance) P-C4' energy: -46.806
flat angles C4'-P-C4' energy: -51.485
flat angles P-C4'-P energy: -37.397
tors. eta vs tors. theta energy: -43.250
Dist. restrs. and SS energy: 5.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -719.312578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.312578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.594262 (E_RNA)
where:
Base-Base interactions energy: -475.279
where: short stacking energy: -189.375
Base-Backbone interact. energy: -1.193
local terms energy: -252.122443
where:
bonds (distance) C4'-P energy: -54.503
bonds (distance) P-C4' energy: -56.683
flat angles C4'-P-C4' energy: -55.181
flat angles P-C4'-P energy: -35.028
tors. eta vs tors. theta energy: -50.728
Dist. restrs. and SS energy: 9.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -979.751297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.751297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.515127 (E_RNA)
where:
Base-Base interactions energy: -674.700
where: short stacking energy: -277.503
Base-Backbone interact. energy: -0.426
local terms energy: -311.388979
where:
bonds (distance) C4'-P energy: -62.497
bonds (distance) P-C4' energy: -69.504
flat angles C4'-P-C4' energy: -70.651
flat angles P-C4'-P energy: -36.610
tors. eta vs tors. theta energy: -72.128
Dist. restrs. and SS energy: 6.764 (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: 7
Temperature: 0.950000
Total energy: -931.226145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.226145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.263394 (E_RNA)
where:
Base-Base interactions energy: -622.705
where: short stacking energy: -252.110
Base-Backbone interact. energy: -1.081
local terms energy: -311.476998
where:
bonds (distance) C4'-P energy: -65.259
bonds (distance) P-C4' energy: -73.958
flat angles C4'-P-C4' energy: -68.500
flat angles P-C4'-P energy: -46.718
tors. eta vs tors. theta energy: -57.041
Dist. restrs. and SS energy: 4.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -807.159840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.159840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.117494 (E_RNA)
where:
Base-Base interactions energy: -538.277
where: short stacking energy: -213.341
Base-Backbone interact. energy: 0.080
local terms energy: -280.919699
where:
bonds (distance) C4'-P energy: -67.117
bonds (distance) P-C4' energy: -67.433
flat angles C4'-P-C4' energy: -55.382
flat angles P-C4'-P energy: -41.979
tors. eta vs tors. theta energy: -49.008
Dist. restrs. and SS energy: 11.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -862.949228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.949228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.751868 (E_RNA)
where:
Base-Base interactions energy: -582.590
where: short stacking energy: -243.533
Base-Backbone interact. energy: -0.370
local terms energy: -288.791457
where:
bonds (distance) C4'-P energy: -62.931
bonds (distance) P-C4' energy: -73.352
flat angles C4'-P-C4' energy: -52.983
flat angles P-C4'-P energy: -31.288
tors. eta vs tors. theta energy: -68.238
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: 7
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -908.844570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.844570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.218878 (E_RNA)
where:
Base-Base interactions energy: -608.631
where: short stacking energy: -268.334
Base-Backbone interact. energy: -0.506
local terms energy: -305.082075
where:
bonds (distance) C4'-P energy: -60.052
bonds (distance) P-C4' energy: -66.008
flat angles C4'-P-C4' energy: -69.405
flat angles P-C4'-P energy: -40.363
tors. eta vs tors. theta energy: -69.253
Dist. restrs. and SS energy: 5.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -863.211073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.211073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.924548 (E_RNA)
where:
Base-Base interactions energy: -588.143
where: short stacking energy: -237.399
Base-Backbone interact. energy: -0.561
local terms energy: -278.486259
where:
bonds (distance) C4'-P energy: -60.853
bonds (distance) P-C4' energy: -65.091
flat angles C4'-P-C4' energy: -62.193
flat angles P-C4'-P energy: -38.670
tors. eta vs tors. theta energy: -51.678
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -666.234002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.234002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.377275 (E_RNA)
where:
Base-Base interactions energy: -433.354
where: short stacking energy: -160.147
Base-Backbone interact. energy: -1.247
local terms energy: -247.776731
where:
bonds (distance) C4'-P energy: -50.732
bonds (distance) P-C4' energy: -65.984
flat angles C4'-P-C4' energy: -55.945
flat angles P-C4'-P energy: -39.424
tors. eta vs tors. theta energy: -35.693
Dist. restrs. and SS energy: 16.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -809.170236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.170236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.520028 (E_RNA)
where:
Base-Base interactions energy: -559.883
where: short stacking energy: -224.905
Base-Backbone interact. energy: 2.003
local terms energy: -256.639964
where:
bonds (distance) C4'-P energy: -51.167
bonds (distance) P-C4' energy: -58.228
flat angles C4'-P-C4' energy: -38.069
flat angles P-C4'-P energy: -48.342
tors. eta vs tors. theta energy: -60.834
Dist. restrs. and SS energy: 5.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -658.018669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.018669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.908113 (E_RNA)
where:
Base-Base interactions energy: -435.151
where: short stacking energy: -179.029
Base-Backbone interact. energy: 1.716
local terms energy: -233.473424
where:
bonds (distance) C4'-P energy: -62.818
bonds (distance) P-C4' energy: -63.674
flat angles C4'-P-C4' energy: -44.675
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -37.634
Dist. restrs. and SS energy: 8.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -741.946992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.946992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.415317 (E_RNA)
where:
Base-Base interactions energy: -494.619
where: short stacking energy: -213.411
Base-Backbone interact. energy: -0.877
local terms energy: -257.919570
where:
bonds (distance) C4'-P energy: -50.202
bonds (distance) P-C4' energy: -59.814
flat angles C4'-P-C4' energy: -54.216
flat angles P-C4'-P energy: -41.960
tors. eta vs tors. theta energy: -51.727
Dist. restrs. and SS energy: 11.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1000.278115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.278115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.149726 (E_RNA)
where:
Base-Base interactions energy: -681.245
where: short stacking energy: -287.092
Base-Backbone interact. energy: -0.867
local terms energy: -324.038519
where:
bonds (distance) C4'-P energy: -69.494
bonds (distance) P-C4' energy: -73.746
flat angles C4'-P-C4' energy: -68.447
flat angles P-C4'-P energy: -45.748
tors. eta vs tors. theta energy: -66.603
Dist. restrs. and SS energy: 5.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -957.665164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.665164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.657954 (E_RNA)
where:
Base-Base interactions energy: -651.916
where: short stacking energy: -250.131
Base-Backbone interact. energy: 0.096
local terms energy: -309.838262
where:
bonds (distance) C4'-P energy: -68.579
bonds (distance) P-C4' energy: -65.247
flat angles C4'-P-C4' energy: -74.255
flat angles P-C4'-P energy: -32.131
tors. eta vs tors. theta energy: -69.626
Dist. restrs. and SS energy: 3.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -896.449821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.449821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.521077 (E_RNA)
where:
Base-Base interactions energy: -608.059
where: short stacking energy: -262.262
Base-Backbone interact. energy: -1.302
local terms energy: -296.159820
where:
bonds (distance) C4'-P energy: -58.257
bonds (distance) P-C4' energy: -58.901
flat angles C4'-P-C4' energy: -61.643
flat angles P-C4'-P energy: -47.056
tors. eta vs tors. theta energy: -70.303
Dist. restrs. and SS energy: 9.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -789.505534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.505534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.498010 (E_RNA)
where:
Base-Base interactions energy: -526.370
where: short stacking energy: -208.375
Base-Backbone interact. energy: -1.861
local terms energy: -275.266629
where:
bonds (distance) C4'-P energy: -60.153
bonds (distance) P-C4' energy: -57.629
flat angles C4'-P-C4' energy: -68.985
flat angles P-C4'-P energy: -31.213
tors. eta vs tors. theta energy: -57.287
Dist. restrs. and SS energy: 13.992 (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: 7
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -949.194576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.194576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.911249 (E_RNA)
where:
Base-Base interactions energy: -641.003
where: short stacking energy: -273.747
Base-Backbone interact. energy: 0.499
local terms energy: -309.407076
where:
bonds (distance) C4'-P energy: -49.676
bonds (distance) P-C4' energy: -66.244
flat angles C4'-P-C4' energy: -70.048
flat angles P-C4'-P energy: -48.715
tors. eta vs tors. theta energy: -74.724
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -857.753062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.753062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.908097 (E_RNA)
where:
Base-Base interactions energy: -609.226
where: short stacking energy: -272.048
Base-Backbone interact. energy: 1.452
local terms energy: -261.134186
where:
bonds (distance) C4'-P energy: -55.937
bonds (distance) P-C4' energy: -47.896
flat angles C4'-P-C4' energy: -56.194
flat angles P-C4'-P energy: -37.572
tors. eta vs tors. theta energy: -63.535
Dist. restrs. and SS energy: 11.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -835.538033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.538033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.438032 (E_RNA)
where:
Base-Base interactions energy: -565.978
where: short stacking energy: -235.256
Base-Backbone interact. energy: 3.150
local terms energy: -279.610775
where:
bonds (distance) C4'-P energy: -64.240
bonds (distance) P-C4' energy: -48.613
flat angles C4'-P-C4' energy: -64.182
flat angles P-C4'-P energy: -39.851
tors. eta vs tors. theta energy: -62.725
Dist. restrs. and SS energy: 6.900 (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: 2
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -662.529938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.529938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.475172 (E_RNA)
where:
Base-Base interactions energy: -450.519
where: short stacking energy: -173.327
Base-Backbone interact. energy: -0.678
local terms energy: -221.278127
where:
bonds (distance) C4'-P energy: -43.864
bonds (distance) P-C4' energy: -63.213
flat angles C4'-P-C4' energy: -51.551
flat angles P-C4'-P energy: -25.467
tors. eta vs tors. theta energy: -37.183
Dist. restrs. and SS energy: 9.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -785.261509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.261509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.284705 (E_RNA)
where:
Base-Base interactions energy: -532.619
where: short stacking energy: -216.598
Base-Backbone interact. energy: -1.040
local terms energy: -260.625951
where:
bonds (distance) C4'-P energy: -56.478
bonds (distance) P-C4' energy: -64.493
flat angles C4'-P-C4' energy: -47.286
flat angles P-C4'-P energy: -33.310
tors. eta vs tors. theta energy: -59.058
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: 10, replica: 5
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -659.670755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.670755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.025458 (E_RNA)
where:
Base-Base interactions energy: -443.409
where: short stacking energy: -186.880
Base-Backbone interact. energy: -0.323
local terms energy: -230.293218
where:
bonds (distance) C4'-P energy: -45.071
bonds (distance) P-C4' energy: -58.589
flat angles C4'-P-C4' energy: -51.350
flat angles P-C4'-P energy: -29.245
tors. eta vs tors. theta energy: -46.039
Dist. restrs. and SS energy: 14.355 (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: 3
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1018.124220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.124220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.327414 (E_RNA)
where:
Base-Base interactions energy: -704.073
where: short stacking energy: -269.775
Base-Backbone interact. energy: -0.155
local terms energy: -316.099788
where:
bonds (distance) C4'-P energy: -67.313
bonds (distance) P-C4' energy: -65.234
flat angles C4'-P-C4' energy: -70.596
flat angles P-C4'-P energy: -39.748
tors. eta vs tors. theta energy: -73.209
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: 2, replica: 4
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -983.181226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.181226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.295679 (E_RNA)
where:
Base-Base interactions energy: -665.593
where: short stacking energy: -280.307
Base-Backbone interact. energy: 0.006
local terms energy: -321.709246
where:
bonds (distance) C4'-P energy: -65.347
bonds (distance) P-C4' energy: -64.556
flat angles C4'-P-C4' energy: -74.466
flat angles P-C4'-P energy: -41.317
tors. eta vs tors. theta energy: -76.023
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -943.686430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.686430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.959538 (E_RNA)
where:
Base-Base interactions energy: -644.556
where: short stacking energy: -275.749
Base-Backbone interact. energy: -0.621
local terms energy: -304.782547
where:
bonds (distance) C4'-P energy: -61.220
bonds (distance) P-C4' energy: -61.902
flat angles C4'-P-C4' energy: -59.530
flat angles P-C4'-P energy: -54.294
tors. eta vs tors. theta energy: -67.837
Dist. restrs. and SS energy: 6.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -1012.630530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.630530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.860456 (E_RNA)
where:
Base-Base interactions energy: -721.544
where: short stacking energy: -309.177
Base-Backbone interact. energy: 1.213
local terms energy: -293.530386
where:
bonds (distance) C4'-P energy: -54.769
bonds (distance) P-C4' energy: -58.347
flat angles C4'-P-C4' energy: -57.041
flat angles P-C4'-P energy: -43.361
tors. eta vs tors. theta energy: -80.013
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -795.551181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.551181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.491166 (E_RNA)
where:
Base-Base interactions energy: -547.936
where: short stacking energy: -222.302
Base-Backbone interact. energy: -2.868
local terms energy: -259.686812
where:
bonds (distance) C4'-P energy: -59.951
bonds (distance) P-C4' energy: -64.716
flat angles C4'-P-C4' energy: -57.908
flat angles P-C4'-P energy: -27.268
tors. eta vs tors. theta energy: -49.843
Dist. restrs. and SS energy: 14.940 (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: 8
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -904.230007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.230007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.424179 (E_RNA)
where:
Base-Base interactions energy: -636.326
where: short stacking energy: -250.626
Base-Backbone interact. energy: -1.224
local terms energy: -268.873799
where:
bonds (distance) C4'-P energy: -49.161
bonds (distance) P-C4' energy: -51.247
flat angles C4'-P-C4' energy: -56.928
flat angles P-C4'-P energy: -38.779
tors. eta vs tors. theta energy: -72.760
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: 7, replica: 9
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -855.217831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.217831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.720281 (E_RNA)
where:
Base-Base interactions energy: -576.503
where: short stacking energy: -246.491
Base-Backbone interact. energy: 2.043
local terms energy: -283.260395
where:
bonds (distance) C4'-P energy: -61.419
bonds (distance) P-C4' energy: -60.534
flat angles C4'-P-C4' energy: -57.692
flat angles P-C4'-P energy: -35.482
tors. eta vs tors. theta energy: -68.134
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: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -817.560531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.560531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.405744 (E_RNA)
where:
Base-Base interactions energy: -539.240
where: short stacking energy: -218.406
Base-Backbone interact. energy: -1.881
local terms energy: -286.284994
where:
bonds (distance) C4'-P energy: -44.123
bonds (distance) P-C4' energy: -72.681
flat angles C4'-P-C4' energy: -65.928
flat angles P-C4'-P energy: -45.635
tors. eta vs tors. theta energy: -57.918
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: 9, replica: 2
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -646.710294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.710294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.607170 (E_RNA)
where:
Base-Base interactions energy: -424.819
where: short stacking energy: -186.778
Base-Backbone interact. energy: 0.699
local terms energy: -243.487129
where:
bonds (distance) C4'-P energy: -55.082
bonds (distance) P-C4' energy: -44.433
flat angles C4'-P-C4' energy: -51.866
flat angles P-C4'-P energy: -43.593
tors. eta vs tors. theta energy: -48.513
Dist. restrs. and SS energy: 20.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -687.434720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.434720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.111718 (E_RNA)
where:
Base-Base interactions energy: -467.453
where: short stacking energy: -179.680
Base-Backbone interact. energy: 0.433
local terms energy: -229.091777
where:
bonds (distance) C4'-P energy: -57.549
bonds (distance) P-C4' energy: -57.874
flat angles C4'-P-C4' energy: -43.205
flat angles P-C4'-P energy: -29.767
tors. eta vs tors. theta energy: -40.696
Dist. restrs. and SS energy: 8.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1026.457785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.457785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.950017 (E_RNA)
where:
Base-Base interactions energy: -702.854
where: short stacking energy: -295.324
Base-Backbone interact. energy: 3.066
local terms energy: -329.162036
where:
bonds (distance) C4'-P energy: -60.071
bonds (distance) P-C4' energy: -68.002
flat angles C4'-P-C4' energy: -72.659
flat angles P-C4'-P energy: -51.391
tors. eta vs tors. theta energy: -77.040
Dist. restrs. and SS energy: 2.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -1008.491178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.491178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.242107 (E_RNA)
where:
Base-Base interactions energy: -676.711
where: short stacking energy: -283.835
Base-Backbone interact. energy: 0.666
local terms energy: -337.196632
where:
bonds (distance) C4'-P energy: -69.419
bonds (distance) P-C4' energy: -65.407
flat angles C4'-P-C4' energy: -67.810
flat angles P-C4'-P energy: -53.753
tors. eta vs tors. theta energy: -80.808
Dist. restrs. and SS energy: 4.751 (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: 7
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -1017.540486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.540486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.558248 (E_RNA)
where:
Base-Base interactions energy: -686.560
where: short stacking energy: -312.322
Base-Backbone interact. energy: 1.153
local terms energy: -333.236782
where:
bonds (distance) C4'-P energy: -60.233
bonds (distance) P-C4' energy: -73.125
flat angles C4'-P-C4' energy: -78.385
flat angles P-C4'-P energy: -40.779
tors. eta vs tors. theta energy: -80.714
Dist. restrs. and SS energy: 1.018 (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: 6
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -910.977365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.977365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.958220 (E_RNA)
where:
Base-Base interactions energy: -622.754
where: short stacking energy: -244.894
Base-Backbone interact. energy: -1.279
local terms energy: -293.924969
where:
bonds (distance) C4'-P energy: -59.912
bonds (distance) P-C4' energy: -61.648
flat angles C4'-P-C4' energy: -59.516
flat angles P-C4'-P energy: -44.049
tors. eta vs tors. theta energy: -68.800
Dist. restrs. and SS energy: 6.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -933.932138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.932138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.017970 (E_RNA)
where:
Base-Base interactions energy: -655.516
where: short stacking energy: -268.599
Base-Backbone interact. energy: -0.191
local terms energy: -283.511265
where:
bonds (distance) C4'-P energy: -51.442
bonds (distance) P-C4' energy: -58.097
flat angles C4'-P-C4' energy: -74.179
flat angles P-C4'-P energy: -33.604
tors. eta vs tors. theta energy: -66.189
Dist. restrs. and SS energy: 4.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -768.579447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.579447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.530881 (E_RNA)
where:
Base-Base interactions energy: -526.134
where: short stacking energy: -210.302
Base-Backbone interact. energy: -1.474
local terms energy: -250.923394
where:
bonds (distance) C4'-P energy: -54.840
bonds (distance) P-C4' energy: -65.488
flat angles C4'-P-C4' energy: -53.878
flat angles P-C4'-P energy: -36.996
tors. eta vs tors. theta energy: -39.722
Dist. restrs. and SS energy: 9.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -884.804188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.804188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.506652 (E_RNA)
where:
Base-Base interactions energy: -628.771
where: short stacking energy: -256.517
Base-Backbone interact. energy: -0.274
local terms energy: -260.461763
where:
bonds (distance) C4'-P energy: -51.159
bonds (distance) P-C4' energy: -56.452
flat angles C4'-P-C4' energy: -54.867
flat angles P-C4'-P energy: -32.345
tors. eta vs tors. theta energy: -65.640
Dist. restrs. and SS energy: 4.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -822.730295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.730295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.730783 (E_RNA)
where:
Base-Base interactions energy: -575.795
where: short stacking energy: -239.495
Base-Backbone interact. energy: -1.396
local terms energy: -247.539824
where:
bonds (distance) C4'-P energy: -57.082
bonds (distance) P-C4' energy: -57.527
flat angles C4'-P-C4' energy: -58.219
flat angles P-C4'-P energy: -10.625
tors. eta vs tors. theta energy: -64.088
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: 9, replica: 5
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -747.475015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.475015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.328612 (E_RNA)
where:
Base-Base interactions energy: -505.867
where: short stacking energy: -186.521
Base-Backbone interact. energy: 0.383
local terms energy: -254.843942
where:
bonds (distance) C4'-P energy: -62.970
bonds (distance) P-C4' energy: -62.931
flat angles C4'-P-C4' energy: -58.041
flat angles P-C4'-P energy: -30.733
tors. eta vs tors. theta energy: -40.168
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: 10, replica: 2
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -633.871472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.871472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.005112 (E_RNA)
where:
Base-Base interactions energy: -424.161
where: short stacking energy: -178.464
Base-Backbone interact. energy: -1.560
local terms energy: -231.360393
where:
bonds (distance) C4'-P energy: -60.846
bonds (distance) P-C4' energy: -50.726
flat angles C4'-P-C4' energy: -50.915
flat angles P-C4'-P energy: -32.035
tors. eta vs tors. theta energy: -36.839
Dist. restrs. and SS energy: 23.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -1036.143225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.143225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.310915 (E_RNA)
where:
Base-Base interactions energy: -727.333
where: short stacking energy: -292.777
Base-Backbone interact. energy: -1.371
local terms energy: -309.606507
where:
bonds (distance) C4'-P energy: -68.061
bonds (distance) P-C4' energy: -60.297
flat angles C4'-P-C4' energy: -74.176
flat angles P-C4'-P energy: -35.317
tors. eta vs tors. theta energy: -71.756
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: 2, replica: 7
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1073.086956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.086956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.918002 (E_RNA)
where:
Base-Base interactions energy: -743.273
where: short stacking energy: -316.947
Base-Backbone interact. energy: -0.188
local terms energy: -330.456864
where:
bonds (distance) C4'-P energy: -56.776
bonds (distance) P-C4' energy: -68.050
flat angles C4'-P-C4' energy: -70.921
flat angles P-C4'-P energy: -58.734
tors. eta vs tors. theta energy: -75.976
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -994.864576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.864576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.186908 (E_RNA)
where:
Base-Base interactions energy: -670.479
where: short stacking energy: -308.735
Base-Backbone interact. energy: 1.042
local terms energy: -327.749606
where:
bonds (distance) C4'-P energy: -55.822
bonds (distance) P-C4' energy: -68.851
flat angles C4'-P-C4' energy: -75.333
flat angles P-C4'-P energy: -50.356
tors. eta vs tors. theta energy: -77.388
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: 4, replica: 8
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -946.702053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.702053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.502676 (E_RNA)
where:
Base-Base interactions energy: -650.596
where: short stacking energy: -272.106
Base-Backbone interact. energy: -1.495
local terms energy: -295.411631
where:
bonds (distance) C4'-P energy: -54.203
bonds (distance) P-C4' energy: -70.958
flat angles C4'-P-C4' energy: -57.534
flat angles P-C4'-P energy: -48.025
tors. eta vs tors. theta energy: -64.692
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -882.592404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.592404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.695531 (E_RNA)
where:
Base-Base interactions energy: -606.138
where: short stacking energy: -232.601
Base-Backbone interact. energy: -1.136
local terms energy: -279.421160
where:
bonds (distance) C4'-P energy: -51.052
bonds (distance) P-C4' energy: -70.301
flat angles C4'-P-C4' energy: -61.510
flat angles P-C4'-P energy: -46.279
tors. eta vs tors. theta energy: -50.278
Dist. restrs. and SS energy: 4.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -937.989049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.989049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.113055 (E_RNA)
where:
Base-Base interactions energy: -645.543
where: short stacking energy: -267.250
Base-Backbone interact. energy: -0.474
local terms energy: -295.096514
where:
bonds (distance) C4'-P energy: -59.578
bonds (distance) P-C4' energy: -69.957
flat angles C4'-P-C4' energy: -57.834
flat angles P-C4'-P energy: -44.963
tors. eta vs tors. theta energy: -62.765
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: 1
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -705.060511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.060511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.860332 (E_RNA)
where:
Base-Base interactions energy: -481.551
where: short stacking energy: -203.686
Base-Backbone interact. energy: 0.168
local terms energy: -245.477146
where:
bonds (distance) C4'-P energy: -45.928
bonds (distance) P-C4' energy: -61.102
flat angles C4'-P-C4' energy: -60.888
flat angles P-C4'-P energy: -39.173
tors. eta vs tors. theta energy: -38.386
Dist. restrs. and SS energy: 21.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -826.731061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.731061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.575781 (E_RNA)
where:
Base-Base interactions energy: -558.343
where: short stacking energy: -247.218
Base-Backbone interact. energy: 0.282
local terms energy: -272.514992
where:
bonds (distance) C4'-P energy: -61.301
bonds (distance) P-C4' energy: -48.756
flat angles C4'-P-C4' energy: -60.762
flat angles P-C4'-P energy: -33.142
tors. eta vs tors. theta energy: -68.553
Dist. restrs. and SS energy: 3.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -727.841915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.841915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.156764 (E_RNA)
where:
Base-Base interactions energy: -484.880
where: short stacking energy: -211.027
Base-Backbone interact. energy: 0.561
local terms energy: -250.057250
where:
bonds (distance) C4'-P energy: -51.665
bonds (distance) P-C4' energy: -55.169
flat angles C4'-P-C4' energy: -63.499
flat angles P-C4'-P energy: -28.855
tors. eta vs tors. theta energy: -50.870
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -658.658898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.658898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.117963 (E_RNA)
where:
Base-Base interactions energy: -427.139
where: short stacking energy: -180.509
Base-Backbone interact. energy: -1.640
local terms energy: -255.274830
where:
bonds (distance) C4'-P energy: -59.790
bonds (distance) P-C4' energy: -61.707
flat angles C4'-P-C4' energy: -59.220
flat angles P-C4'-P energy: -40.107
tors. eta vs tors. theta energy: -34.450
Dist. restrs. and SS energy: 22.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.935 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1098.697271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.697271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.083847 (E_RNA)
where:
Base-Base interactions energy: -742.356
where: short stacking energy: -314.120
Base-Backbone interact. energy: -0.802
local terms energy: -356.926158
where:
bonds (distance) C4'-P energy: -67.058
bonds (distance) P-C4' energy: -76.873
flat angles C4'-P-C4' energy: -78.378
flat angles P-C4'-P energy: -51.809
tors. eta vs tors. theta energy: -82.808
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1011.076390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.076390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.056256 (E_RNA)
where:
Base-Base interactions energy: -701.304
where: short stacking energy: -271.963
Base-Backbone interact. energy: -0.476
local terms energy: -311.275645
where:
bonds (distance) C4'-P energy: -72.596
bonds (distance) P-C4' energy: -62.788
flat angles C4'-P-C4' energy: -67.576
flat angles P-C4'-P energy: -42.041
tors. eta vs tors. theta energy: -66.273
Dist. restrs. and SS energy: 1.980 (S_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: 12
Temperature: 1.000000
Total energy: -1021.358850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.358850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.024449 (E_RNA)
where:
Base-Base interactions energy: -699.354
where: short stacking energy: -306.903
Base-Backbone interact. energy: -1.080
local terms energy: -321.591258
where:
bonds (distance) C4'-P energy: -58.702
bonds (distance) P-C4' energy: -68.527
flat angles C4'-P-C4' energy: -66.294
flat angles P-C4'-P energy: -45.238
tors. eta vs tors. theta energy: -82.830
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -960.309126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.309126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.267674 (E_RNA)
where:
Base-Base interactions energy: -660.769
where: short stacking energy: -264.208
Base-Backbone interact. energy: -0.662
local terms energy: -300.835907
where:
bonds (distance) C4'-P energy: -47.789
bonds (distance) P-C4' energy: -69.947
flat angles C4'-P-C4' energy: -70.168
flat angles P-C4'-P energy: -43.955
tors. eta vs tors. theta energy: -68.977
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: 5, replica: 9
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -958.427853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.427853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.683766 (E_RNA)
where:
Base-Base interactions energy: -649.268
where: short stacking energy: -277.373
Base-Backbone interact. energy: 0.313
local terms energy: -310.729299
where:
bonds (distance) C4'-P energy: -63.852
bonds (distance) P-C4' energy: -56.521
flat angles C4'-P-C4' energy: -66.025
flat angles P-C4'-P energy: -51.635
tors. eta vs tors. theta energy: -72.697
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: 6, replica: 6
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -850.771845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.771845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.511655 (E_RNA)
where:
Base-Base interactions energy: -588.214
where: short stacking energy: -225.110
Base-Backbone interact. energy: -1.789
local terms energy: -274.508538
where:
bonds (distance) C4'-P energy: -61.533
bonds (distance) P-C4' energy: -63.465
flat angles C4'-P-C4' energy: -55.815
flat angles P-C4'-P energy: -31.383
tors. eta vs tors. theta energy: -62.313
Dist. restrs. and SS energy: 13.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -866.631621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.631621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.418357 (E_RNA)
where:
Base-Base interactions energy: -578.479
where: short stacking energy: -259.954
Base-Backbone interact. energy: -0.927
local terms energy: -289.012528
where:
bonds (distance) C4'-P energy: -65.336
bonds (distance) P-C4' energy: -62.293
flat angles C4'-P-C4' energy: -64.397
flat angles P-C4'-P energy: -27.984
tors. eta vs tors. theta energy: -69.003
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: 8, replica: 1
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -752.452656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.452656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.836022 (E_RNA)
where:
Base-Base interactions energy: -519.219
where: short stacking energy: -208.339
Base-Backbone interact. energy: 2.765
local terms energy: -247.382694
where:
bonds (distance) C4'-P energy: -53.039
bonds (distance) P-C4' energy: -52.485
flat angles C4'-P-C4' energy: -63.997
flat angles P-C4'-P energy: -27.987
tors. eta vs tors. theta energy: -49.875
Dist. restrs. and SS energy: 11.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -739.457210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.457210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.499489 (E_RNA)
where:
Base-Base interactions energy: -514.395
where: short stacking energy: -200.376
Base-Backbone interact. energy: 1.053
local terms energy: -231.156752
where:
bonds (distance) C4'-P energy: -61.487
bonds (distance) P-C4' energy: -43.736
flat angles C4'-P-C4' energy: -56.886
flat angles P-C4'-P energy: -31.309
tors. eta vs tors. theta energy: -37.739
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: 10, replica: 2
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -702.144256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.144256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.611574 (E_RNA)
where:
Base-Base interactions energy: -495.888
where: short stacking energy: -200.650
Base-Backbone interact. energy: 1.541
local terms energy: -220.264985
where:
bonds (distance) C4'-P energy: -44.278
bonds (distance) P-C4' energy: -59.018
flat angles C4'-P-C4' energy: -47.271
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -44.954
Dist. restrs. and SS energy: 12.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -1135.658829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.658829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.016042 (E_RNA)
where:
Base-Base interactions energy: -778.206
where: short stacking energy: -335.878
Base-Backbone interact. energy: 1.337
local terms energy: -359.147408
where:
bonds (distance) C4'-P energy: -70.414
bonds (distance) P-C4' energy: -61.626
flat angles C4'-P-C4' energy: -78.302
flat angles P-C4'-P energy: -55.048
tors. eta vs tors. theta energy: -93.758
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1017.767185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.767185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.121476 (E_RNA)
where:
Base-Base interactions energy: -704.895
where: short stacking energy: -293.223
Base-Backbone interact. energy: 2.540
local terms energy: -317.766440
where:
bonds (distance) C4'-P energy: -65.356
bonds (distance) P-C4' energy: -63.957
flat angles C4'-P-C4' energy: -65.721
flat angles P-C4'-P energy: -51.657
tors. eta vs tors. theta energy: -71.076
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -1033.030869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.030869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.712575 (E_RNA)
where:
Base-Base interactions energy: -701.414
where: short stacking energy: -295.912
Base-Backbone interact. energy: 0.578
local terms energy: -332.876414
where:
bonds (distance) C4'-P energy: -67.665
bonds (distance) P-C4' energy: -67.280
flat angles C4'-P-C4' energy: -69.520
flat angles P-C4'-P energy: -49.538
tors. eta vs tors. theta energy: -78.872
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -1049.593416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.593416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.216392 (E_RNA)
where:
Base-Base interactions energy: -722.312
where: short stacking energy: -302.768
Base-Backbone interact. energy: -0.977
local terms energy: -326.927375
where:
bonds (distance) C4'-P energy: -57.404
bonds (distance) P-C4' energy: -69.785
flat angles C4'-P-C4' energy: -66.737
flat angles P-C4'-P energy: -45.709
tors. eta vs tors. theta energy: -87.292
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -935.553352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.553352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.751000 (E_RNA)
where:
Base-Base interactions energy: -649.832
where: short stacking energy: -276.251
Base-Backbone interact. energy: -0.204
local terms energy: -287.715326
where:
bonds (distance) C4'-P energy: -46.247
bonds (distance) P-C4' energy: -69.430
flat angles C4'-P-C4' energy: -64.904
flat angles P-C4'-P energy: -41.553
tors. eta vs tors. theta energy: -65.582
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: 10
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -891.168976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.168976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.991230 (E_RNA)
where:
Base-Base interactions energy: -614.202
where: short stacking energy: -254.725
Base-Backbone interact. energy: 1.812
local terms energy: -280.601764
where:
bonds (distance) C4'-P energy: -60.765
bonds (distance) P-C4' energy: -59.542
flat angles C4'-P-C4' energy: -52.437
flat angles P-C4'-P energy: -44.821
tors. eta vs tors. theta energy: -63.036
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: 7, replica: 6
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -785.700925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.700925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.390453 (E_RNA)
where:
Base-Base interactions energy: -548.749
where: short stacking energy: -204.325
Base-Backbone interact. energy: -0.817
local terms energy: -244.823878
where:
bonds (distance) C4'-P energy: -36.775
bonds (distance) P-C4' energy: -60.945
flat angles C4'-P-C4' energy: -56.794
flat angles P-C4'-P energy: -41.035
tors. eta vs tors. theta energy: -49.275
Dist. restrs. and SS energy: 8.690 (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: 1
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -804.204976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.204976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.754461 (E_RNA)
where:
Base-Base interactions energy: -528.794
where: short stacking energy: -226.665
Base-Backbone interact. energy: -0.701
local terms energy: -291.259468
where:
bonds (distance) C4'-P energy: -61.808
bonds (distance) P-C4' energy: -61.314
flat angles C4'-P-C4' energy: -61.206
flat angles P-C4'-P energy: -45.756
tors. eta vs tors. theta energy: -61.175
Dist. restrs. and SS energy: 16.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -746.865159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.865159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.537983 (E_RNA)
where:
Base-Base interactions energy: -496.186
where: short stacking energy: -195.388
Base-Backbone interact. energy: 1.420
local terms energy: -258.772246
where:
bonds (distance) C4'-P energy: -57.054
bonds (distance) P-C4' energy: -59.540
flat angles C4'-P-C4' energy: -50.919
flat angles P-C4'-P energy: -37.587
tors. eta vs tors. theta energy: -53.672
Dist. restrs. and SS energy: 6.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -781.015358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.015358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.160880 (E_RNA)
where:
Base-Base interactions energy: -552.329
where: short stacking energy: -223.604
Base-Backbone interact. energy: -1.831
local terms energy: -238.000844
where:
bonds (distance) C4'-P energy: -51.832
bonds (distance) P-C4' energy: -47.564
flat angles C4'-P-C4' energy: -56.288
flat angles P-C4'-P energy: -38.147
tors. eta vs tors. theta energy: -44.170
Dist. restrs. and SS energy: 11.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1117.418323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.418323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.661609 (E_RNA)
where:
Base-Base interactions energy: -765.991
where: short stacking energy: -317.340
Base-Backbone interact. energy: -1.243
local terms energy: -350.427540
where:
bonds (distance) C4'-P energy: -62.365
bonds (distance) P-C4' energy: -68.872
flat angles C4'-P-C4' energy: -74.173
flat angles P-C4'-P energy: -52.039
tors. eta vs tors. theta energy: -92.978
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1043.348829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.348829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.435236 (E_RNA)
where:
Base-Base interactions energy: -725.402
where: short stacking energy: -292.008
Base-Backbone interact. energy: -1.830
local terms energy: -321.203342
where:
bonds (distance) C4'-P energy: -63.858
bonds (distance) P-C4' energy: -65.671
flat angles C4'-P-C4' energy: -69.994
flat angles P-C4'-P energy: -44.136
tors. eta vs tors. theta energy: -77.545
Dist. restrs. and SS energy: 5.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1019.167265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.167265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.163480 (E_RNA)
where:
Base-Base interactions energy: -682.064
where: short stacking energy: -280.321
Base-Backbone interact. energy: -2.562
local terms energy: -335.537214
where:
bonds (distance) C4'-P energy: -62.266
bonds (distance) P-C4' energy: -75.599
flat angles C4'-P-C4' energy: -70.219
flat angles P-C4'-P energy: -46.794
tors. eta vs tors. theta energy: -80.660
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -1014.909348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.909348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.991372 (E_RNA)
where:
Base-Base interactions energy: -700.761
where: short stacking energy: -294.804
Base-Backbone interact. energy: -1.991
local terms energy: -314.239486
where:
bonds (distance) C4'-P energy: -62.908
bonds (distance) P-C4' energy: -64.567
flat angles C4'-P-C4' energy: -65.075
flat angles P-C4'-P energy: -41.591
tors. eta vs tors. theta energy: -80.099
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: 5, replica: 4
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -923.711138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.711138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.675038 (E_RNA)
where:
Base-Base interactions energy: -658.079
where: short stacking energy: -276.214
Base-Backbone interact. energy: 0.634
local terms energy: -270.230045
where:
bonds (distance) C4'-P energy: -56.464
bonds (distance) P-C4' energy: -51.593
flat angles C4'-P-C4' energy: -54.612
flat angles P-C4'-P energy: -46.717
tors. eta vs tors. theta energy: -60.844
Dist. restrs. and SS energy: 3.964 (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: 10
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -912.863119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.863119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.997784 (E_RNA)
where:
Base-Base interactions energy: -629.310
where: short stacking energy: -268.636
Base-Backbone interact. energy: -0.085
local terms energy: -285.602634
where:
bonds (distance) C4'-P energy: -58.130
bonds (distance) P-C4' energy: -51.880
flat angles C4'-P-C4' energy: -62.238
flat angles P-C4'-P energy: -42.381
tors. eta vs tors. theta energy: -70.974
Dist. restrs. and SS energy: 2.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -781.818082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.818082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.593072 (E_RNA)
where:
Base-Base interactions energy: -544.830
where: short stacking energy: -214.936
Base-Backbone interact. energy: 1.660
local terms energy: -243.423265
where:
bonds (distance) C4'-P energy: -59.757
bonds (distance) P-C4' energy: -53.388
flat angles C4'-P-C4' energy: -57.392
flat angles P-C4'-P energy: -31.055
tors. eta vs tors. theta energy: -41.832
Dist. restrs. and SS energy: 4.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -830.219231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.219231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.366554 (E_RNA)
where:
Base-Base interactions energy: -566.408
where: short stacking energy: -235.881
Base-Backbone interact. energy: 0.910
local terms energy: -271.868693
where:
bonds (distance) C4'-P energy: -54.209
bonds (distance) P-C4' energy: -62.129
flat angles C4'-P-C4' energy: -60.295
flat angles P-C4'-P energy: -34.589
tors. eta vs tors. theta energy: -60.647
Dist. restrs. and SS energy: 7.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -785.080311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.080311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.922543 (E_RNA)
where:
Base-Base interactions energy: -548.323
where: short stacking energy: -239.354
Base-Backbone interact. energy: 0.179
local terms energy: -244.434483
where:
bonds (distance) C4'-P energy: -54.022
bonds (distance) P-C4' energy: -53.710
flat angles C4'-P-C4' energy: -55.799
flat angles P-C4'-P energy: -30.537
tors. eta vs tors. theta energy: -50.367
Dist. restrs. and SS energy: 6.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -716.961149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.961149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.880053 (E_RNA)
where:
Base-Base interactions energy: -501.363
where: short stacking energy: -190.052
Base-Backbone interact. energy: 3.147
local terms energy: -224.812792
where:
bonds (distance) C4'-P energy: -54.072
bonds (distance) P-C4' energy: -49.800
flat angles C4'-P-C4' energy: -52.564
flat angles P-C4'-P energy: -25.525
tors. eta vs tors. theta energy: -42.852
Dist. restrs. and SS energy: 5.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1172.173029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.173029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.045358 (E_RNA)
where:
Base-Base interactions energy: -796.848
where: short stacking energy: -364.989
Base-Backbone interact. energy: -0.839
local terms energy: -375.358253
where:
bonds (distance) C4'-P energy: -79.010
bonds (distance) P-C4' energy: -64.206
flat angles C4'-P-C4' energy: -78.375
flat angles P-C4'-P energy: -59.749
tors. eta vs tors. theta energy: -94.018
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1076.281455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.281455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.882176 (E_RNA)
where:
Base-Base interactions energy: -718.551
where: short stacking energy: -312.517
Base-Backbone interact. energy: 0.500
local terms energy: -358.831659
where:
bonds (distance) C4'-P energy: -67.475
bonds (distance) P-C4' energy: -76.002
flat angles C4'-P-C4' energy: -78.600
flat angles P-C4'-P energy: -54.345
tors. eta vs tors. theta energy: -82.409
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -1008.768066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.768066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.688994 (E_RNA)
where:
Base-Base interactions energy: -696.448
where: short stacking energy: -286.152
Base-Backbone interact. energy: -0.077
local terms energy: -316.163925
where:
bonds (distance) C4'-P energy: -61.630
bonds (distance) P-C4' energy: -72.063
flat angles C4'-P-C4' energy: -69.577
flat angles P-C4'-P energy: -38.763
tors. eta vs tors. theta energy: -74.130
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: 4, replica: 8
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -1005.178409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.178409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.711818 (E_RNA)
where:
Base-Base interactions energy: -705.537
where: short stacking energy: -292.199
Base-Backbone interact. energy: -0.962
local terms energy: -300.212854
where:
bonds (distance) C4'-P energy: -59.066
bonds (distance) P-C4' energy: -69.073
flat angles C4'-P-C4' energy: -56.803
flat angles P-C4'-P energy: -39.444
tors. eta vs tors. theta energy: -75.828
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: 5, replica: 4
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -954.252634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.252634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.698555 (E_RNA)
where:
Base-Base interactions energy: -649.457
where: short stacking energy: -274.361
Base-Backbone interact. energy: 0.373
local terms energy: -308.029614
where:
bonds (distance) C4'-P energy: -58.812
bonds (distance) P-C4' energy: -65.023
flat angles C4'-P-C4' energy: -68.200
flat angles P-C4'-P energy: -41.629
tors. eta vs tors. theta energy: -74.365
Dist. restrs. and SS energy: 2.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -895.100244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.100244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.485275 (E_RNA)
where:
Base-Base interactions energy: -615.859
where: short stacking energy: -266.195
Base-Backbone interact. energy: -1.132
local terms energy: -288.493661
where:
bonds (distance) C4'-P energy: -58.442
bonds (distance) P-C4' energy: -52.221
flat angles C4'-P-C4' energy: -64.198
flat angles P-C4'-P energy: -40.072
tors. eta vs tors. theta energy: -73.561
Dist. restrs. and SS energy: 10.385 (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: 15
Temperature: 1.200000
Total energy: -801.567936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.567936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.651559 (E_RNA)
where:
Base-Base interactions energy: -547.324
where: short stacking energy: -214.324
Base-Backbone interact. energy: -0.421
local terms energy: -258.906669
where:
bonds (distance) C4'-P energy: -53.257
bonds (distance) P-C4' energy: -66.298
flat angles C4'-P-C4' energy: -55.562
flat angles P-C4'-P energy: -32.501
tors. eta vs tors. theta energy: -51.290
Dist. restrs. and SS energy: 5.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -804.358196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.358196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.801930 (E_RNA)
where:
Base-Base interactions energy: -563.413
where: short stacking energy: -234.020
Base-Backbone interact. energy: 4.747
local terms energy: -256.135475
where:
bonds (distance) C4'-P energy: -44.767
bonds (distance) P-C4' energy: -42.222
flat angles C4'-P-C4' energy: -70.944
flat angles P-C4'-P energy: -40.893
tors. eta vs tors. theta energy: -57.309
Dist. restrs. and SS energy: 10.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -790.294532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.294532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.194137 (E_RNA)
where:
Base-Base interactions energy: -551.260
where: short stacking energy: -218.947
Base-Backbone interact. energy: 1.661
local terms energy: -248.614889
where:
bonds (distance) C4'-P energy: -56.155
bonds (distance) P-C4' energy: -52.425
flat angles C4'-P-C4' energy: -61.749
flat angles P-C4'-P energy: -28.049
tors. eta vs tors. theta energy: -50.237
Dist. restrs. and SS energy: 7.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -710.540038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.540038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.057518 (E_RNA)
where:
Base-Base interactions energy: -488.963
where: short stacking energy: -218.152
Base-Backbone interact. energy: 1.403
local terms energy: -231.497288
where:
bonds (distance) C4'-P energy: -40.663
bonds (distance) P-C4' energy: -54.973
flat angles C4'-P-C4' energy: -52.192
flat angles P-C4'-P energy: -32.438
tors. eta vs tors. theta energy: -51.232
Dist. restrs. and SS energy: 8.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1172.353441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.353441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.875264 (E_RNA)
where:
Base-Base interactions energy: -801.082
where: short stacking energy: -340.002
Base-Backbone interact. energy: -0.394
local terms energy: -371.398655
where:
bonds (distance) C4'-P energy: -64.810
bonds (distance) P-C4' energy: -65.794
flat angles C4'-P-C4' energy: -87.454
flat angles P-C4'-P energy: -62.207
tors. eta vs tors. theta energy: -91.134
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1090.517784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.517784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.987402 (E_RNA)
where:
Base-Base interactions energy: -749.338
where: short stacking energy: -318.241
Base-Backbone interact. energy: -1.691
local terms energy: -339.958782
where:
bonds (distance) C4'-P energy: -61.889
bonds (distance) P-C4' energy: -70.529
flat angles C4'-P-C4' energy: -81.336
flat angles P-C4'-P energy: -45.973
tors. eta vs tors. theta energy: -80.231
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1005.358767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.358767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.127324 (E_RNA)
where:
Base-Base interactions energy: -705.206
where: short stacking energy: -300.897
Base-Backbone interact. energy: -0.805
local terms energy: -306.116906
where:
bonds (distance) C4'-P energy: -63.094
bonds (distance) P-C4' energy: -59.689
flat angles C4'-P-C4' energy: -61.876
flat angles P-C4'-P energy: -47.338
tors. eta vs tors. theta energy: -74.119
Dist. restrs. and SS energy: 6.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -968.183524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.183524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.557667 (E_RNA)
where:
Base-Base interactions energy: -693.428
where: short stacking energy: -278.614
Base-Backbone interact. energy: 0.600
local terms energy: -276.729588
where:
bonds (distance) C4'-P energy: -54.463
bonds (distance) P-C4' energy: -60.275
flat angles C4'-P-C4' energy: -67.661
flat angles P-C4'-P energy: -28.260
tors. eta vs tors. theta energy: -66.071
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: 5, replica: 10
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -946.807406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.807406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.326238 (E_RNA)
where:
Base-Base interactions energy: -647.456
where: short stacking energy: -282.600
Base-Backbone interact. energy: -1.433
local terms energy: -302.436996
where:
bonds (distance) C4'-P energy: -66.518
bonds (distance) P-C4' energy: -54.370
flat angles C4'-P-C4' energy: -60.173
flat angles P-C4'-P energy: -47.367
tors. eta vs tors. theta energy: -74.009
Dist. restrs. and SS energy: 4.519 (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: 4
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -928.695447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.695447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.210671 (E_RNA)
where:
Base-Base interactions energy: -636.705
where: short stacking energy: -260.584
Base-Backbone interact. energy: -1.161
local terms energy: -297.343982
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -64.067
flat angles C4'-P-C4' energy: -68.041
flat angles P-C4'-P energy: -40.402
tors. eta vs tors. theta energy: -62.787
Dist. restrs. and SS energy: 6.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -898.060972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.060972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.507550 (E_RNA)
where:
Base-Base interactions energy: -630.918
where: short stacking energy: -261.157
Base-Backbone interact. energy: -0.122
local terms energy: -271.468430
where:
bonds (distance) C4'-P energy: -43.298
bonds (distance) P-C4' energy: -60.223
flat angles C4'-P-C4' energy: -65.708
flat angles P-C4'-P energy: -38.436
tors. eta vs tors. theta energy: -63.803
Dist. restrs. and SS energy: 4.447 (S_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: 16
Temperature: 1.250000
Total energy: -771.901510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.901510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.054238 (E_RNA)
where:
Base-Base interactions energy: -530.219
where: short stacking energy: -210.525
Base-Backbone interact. energy: 0.111
local terms energy: -248.946347
where:
bonds (distance) C4'-P energy: -50.992
bonds (distance) P-C4' energy: -60.919
flat angles C4'-P-C4' energy: -56.739
flat angles P-C4'-P energy: -33.296
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 7.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -776.264741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.264741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.932938 (E_RNA)
where:
Base-Base interactions energy: -554.166
where: short stacking energy: -215.998
Base-Backbone interact. energy: -0.654
local terms energy: -232.186221
where:
bonds (distance) C4'-P energy: -44.659
bonds (distance) P-C4' energy: -65.492
flat angles C4'-P-C4' energy: -48.939
flat angles P-C4'-P energy: -30.588
tors. eta vs tors. theta energy: -42.507
Dist. restrs. and SS energy: 10.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -709.706013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.706013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.904184 (E_RNA)
where:
Base-Base interactions energy: -473.332
where: short stacking energy: -190.617
Base-Backbone interact. energy: -0.741
local terms energy: -242.831729
where:
bonds (distance) C4'-P energy: -56.050
bonds (distance) P-C4' energy: -49.588
flat angles C4'-P-C4' energy: -54.832
flat angles P-C4'-P energy: -42.929
tors. eta vs tors. theta energy: -39.433
Dist. restrs. and SS energy: 7.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1193.926948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.926948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.295851 (E_RNA)
where:
Base-Base interactions energy: -822.900
where: short stacking energy: -367.221
Base-Backbone interact. energy: -1.396
local terms energy: -369.999365
where:
bonds (distance) C4'-P energy: -69.903
bonds (distance) P-C4' energy: -63.929
flat angles C4'-P-C4' energy: -79.054
flat angles P-C4'-P energy: -50.075
tors. eta vs tors. theta energy: -107.038
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1101.954158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.954158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.956131 (E_RNA)
where:
Base-Base interactions energy: -762.510
where: short stacking energy: -331.347
Base-Backbone interact. energy: -0.254
local terms energy: -340.192655
where:
bonds (distance) C4'-P energy: -63.468
bonds (distance) P-C4' energy: -63.791
flat angles C4'-P-C4' energy: -71.291
flat angles P-C4'-P energy: -52.540
tors. eta vs tors. theta energy: -89.102
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: 3, replica: 3
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1008.975816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.975816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.522829 (E_RNA)
where:
Base-Base interactions energy: -702.884
where: short stacking energy: -291.989
Base-Backbone interact. energy: -0.699
local terms energy: -313.939965
where:
bonds (distance) C4'-P energy: -51.311
bonds (distance) P-C4' energy: -69.087
flat angles C4'-P-C4' energy: -66.352
flat angles P-C4'-P energy: -48.975
tors. eta vs tors. theta energy: -78.215
Dist. restrs. and SS energy: 8.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -994.646688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.646688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.526347 (E_RNA)
where:
Base-Base interactions energy: -695.669
where: short stacking energy: -275.712
Base-Backbone interact. energy: -0.097
local terms energy: -299.760750
where:
bonds (distance) C4'-P energy: -59.428
bonds (distance) P-C4' energy: -61.098
flat angles C4'-P-C4' energy: -68.122
flat angles P-C4'-P energy: -42.783
tors. eta vs tors. theta energy: -68.330
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -948.400232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.400232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.218828 (E_RNA)
where:
Base-Base interactions energy: -658.841
where: short stacking energy: -288.373
Base-Backbone interact. energy: -0.313
local terms energy: -291.064972
where:
bonds (distance) C4'-P energy: -60.626
bonds (distance) P-C4' energy: -54.147
flat angles C4'-P-C4' energy: -67.132
flat angles P-C4'-P energy: -35.405
tors. eta vs tors. theta energy: -73.754
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: 1
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -944.552906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.552906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.694130 (E_RNA)
where:
Base-Base interactions energy: -671.109
where: short stacking energy: -268.197
Base-Backbone interact. energy: -0.497
local terms energy: -274.088520
where:
bonds (distance) C4'-P energy: -53.285
bonds (distance) P-C4' energy: -65.000
flat angles C4'-P-C4' energy: -56.136
flat angles P-C4'-P energy: -35.153
tors. eta vs tors. theta energy: -64.515
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -869.418694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.418694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.870299 (E_RNA)
where:
Base-Base interactions energy: -593.438
where: short stacking energy: -242.849
Base-Backbone interact. energy: -1.864
local terms energy: -276.568286
where:
bonds (distance) C4'-P energy: -48.529
bonds (distance) P-C4' energy: -57.757
flat angles C4'-P-C4' energy: -55.939
flat angles P-C4'-P energy: -49.001
tors. eta vs tors. theta energy: -65.342
Dist. restrs. and SS energy: 2.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -858.695732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.695732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.300736 (E_RNA)
where:
Base-Base interactions energy: -590.815
where: short stacking energy: -234.520
Base-Backbone interact. energy: -1.748
local terms energy: -269.737868
where:
bonds (distance) C4'-P energy: -52.812
bonds (distance) P-C4' energy: -70.728
flat angles C4'-P-C4' energy: -55.749
flat angles P-C4'-P energy: -35.135
tors. eta vs tors. theta energy: -55.314
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -729.075213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.075213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.254830 (E_RNA)
where:
Base-Base interactions energy: -506.788
where: short stacking energy: -205.709
Base-Backbone interact. energy: -0.590
local terms energy: -237.877130
where:
bonds (distance) C4'-P energy: -46.892
bonds (distance) P-C4' energy: -47.241
flat angles C4'-P-C4' energy: -57.037
flat angles P-C4'-P energy: -35.803
tors. eta vs tors. theta energy: -50.904
Dist. restrs. and SS energy: 16.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -712.318623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.318623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.525671 (E_RNA)
where:
Base-Base interactions energy: -482.427
where: short stacking energy: -184.957
Base-Backbone interact. energy: 0.801
local terms energy: -234.899547
where:
bonds (distance) C4'-P energy: -51.649
bonds (distance) P-C4' energy: -51.916
flat angles C4'-P-C4' energy: -64.033
flat angles P-C4'-P energy: -32.350
tors. eta vs tors. theta energy: -34.952
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1185.466776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.466776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.120241 (E_RNA)
where:
Base-Base interactions energy: -817.112
where: short stacking energy: -354.836
Base-Backbone interact. energy: -1.776
local terms energy: -367.232772
where:
bonds (distance) C4'-P energy: -69.370
bonds (distance) P-C4' energy: -61.801
flat angles C4'-P-C4' energy: -82.021
flat angles P-C4'-P energy: -53.381
tors. eta vs tors. theta energy: -100.660
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: 2, replica: 9
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1111.169022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.169022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.333218 (E_RNA)
where:
Base-Base interactions energy: -754.919
where: short stacking energy: -337.269
Base-Backbone interact. energy: -0.733
local terms energy: -356.681161
where:
bonds (distance) C4'-P energy: -68.892
bonds (distance) P-C4' energy: -65.393
flat angles C4'-P-C4' energy: -73.725
flat angles P-C4'-P energy: -46.124
tors. eta vs tors. theta energy: -102.547
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1033.619641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.619641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.462811 (E_RNA)
where:
Base-Base interactions energy: -723.006
where: short stacking energy: -292.920
Base-Backbone interact. energy: -1.215
local terms energy: -316.242183
where:
bonds (distance) C4'-P energy: -51.109
bonds (distance) P-C4' energy: -73.655
flat angles C4'-P-C4' energy: -68.938
flat angles P-C4'-P energy: -45.037
tors. eta vs tors. theta energy: -77.504
Dist. restrs. and SS energy: 6.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1003.485462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.485462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.516687 (E_RNA)
where:
Base-Base interactions energy: -713.730
where: short stacking energy: -287.511
Base-Backbone interact. energy: -1.284
local terms energy: -289.927038
where:
bonds (distance) C4'-P energy: -54.175
bonds (distance) P-C4' energy: -66.859
flat angles C4'-P-C4' energy: -62.503
flat angles P-C4'-P energy: -35.221
tors. eta vs tors. theta energy: -71.170
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -973.549371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.549371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.476155 (E_RNA)
where:
Base-Base interactions energy: -668.925
where: short stacking energy: -281.504
Base-Backbone interact. energy: -0.509
local terms energy: -305.042548
where:
bonds (distance) C4'-P energy: -58.114
bonds (distance) P-C4' energy: -62.230
flat angles C4'-P-C4' energy: -60.929
flat angles P-C4'-P energy: -54.127
tors. eta vs tors. theta energy: -69.642
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -938.766153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.766153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.456324 (E_RNA)
where:
Base-Base interactions energy: -651.739
where: short stacking energy: -258.600
Base-Backbone interact. energy: -0.904
local terms energy: -288.813492
where:
bonds (distance) C4'-P energy: -68.279
bonds (distance) P-C4' energy: -56.304
flat angles C4'-P-C4' energy: -57.024
flat angles P-C4'-P energy: -37.460
tors. eta vs tors. theta energy: -69.746
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: 7, replica: 4
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -925.795928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.795928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.937295 (E_RNA)
where:
Base-Base interactions energy: -627.090
where: short stacking energy: -262.081
Base-Backbone interact. energy: -1.385
local terms energy: -304.462523
where:
bonds (distance) C4'-P energy: -56.741
bonds (distance) P-C4' energy: -71.217
flat angles C4'-P-C4' energy: -54.188
flat angles P-C4'-P energy: -52.822
tors. eta vs tors. theta energy: -69.495
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: 8, replica: 2
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -838.733107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.733107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.012596 (E_RNA)
where:
Base-Base interactions energy: -570.432
where: short stacking energy: -250.344
Base-Backbone interact. energy: -1.097
local terms energy: -273.483433
where:
bonds (distance) C4'-P energy: -48.870
bonds (distance) P-C4' energy: -61.306
flat angles C4'-P-C4' energy: -59.747
flat angles P-C4'-P energy: -48.864
tors. eta vs tors. theta energy: -54.697
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: 9, replica: 5
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -774.246003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.246003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.013439 (E_RNA)
where:
Base-Base interactions energy: -521.445
where: short stacking energy: -218.695
Base-Backbone interact. energy: 0.254
local terms energy: -259.821951
where:
bonds (distance) C4'-P energy: -51.856
bonds (distance) P-C4' energy: -66.120
flat angles C4'-P-C4' energy: -58.641
flat angles P-C4'-P energy: -33.685
tors. eta vs tors. theta energy: -49.520
Dist. restrs. and SS energy: 6.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -684.951298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.951298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.831690 (E_RNA)
where:
Base-Base interactions energy: -508.890
where: short stacking energy: -198.508
Base-Backbone interact. energy: 7.516
local terms energy: -198.457136
where:
bonds (distance) C4'-P energy: -38.444
bonds (distance) P-C4' energy: -52.889
flat angles C4'-P-C4' energy: -40.942
flat angles P-C4'-P energy: -29.655
tors. eta vs tors. theta energy: -36.528
Dist. restrs. and SS energy: 14.880 (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: 19
Temperature: 0.900000
Total energy: -1182.456110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.456110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.705859 (E_RNA)
where:
Base-Base interactions energy: -840.158
where: short stacking energy: -347.753
Base-Backbone interact. energy: -2.105
local terms energy: -340.442820
where:
bonds (distance) C4'-P energy: -60.664
bonds (distance) P-C4' energy: -67.863
flat angles C4'-P-C4' energy: -77.602
flat angles P-C4'-P energy: -39.164
tors. eta vs tors. theta energy: -95.150
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1102.506739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.506739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.761745 (E_RNA)
where:
Base-Base interactions energy: -745.172
where: short stacking energy: -338.429
Base-Backbone interact. energy: -0.015
local terms energy: -358.574988
where:
bonds (distance) C4'-P energy: -59.472
bonds (distance) P-C4' energy: -68.658
flat angles C4'-P-C4' energy: -81.262
flat angles P-C4'-P energy: -52.090
tors. eta vs tors. theta energy: -97.093
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1047.300274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.300274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.148614 (E_RNA)
where:
Base-Base interactions energy: -732.550
where: short stacking energy: -286.035
Base-Backbone interact. energy: -1.519
local terms energy: -317.079852
where:
bonds (distance) C4'-P energy: -67.439
bonds (distance) P-C4' energy: -61.852
flat angles C4'-P-C4' energy: -70.962
flat angles P-C4'-P energy: -39.841
tors. eta vs tors. theta energy: -76.986
Dist. restrs. and SS energy: 3.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1012.332823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.332823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.417026 (E_RNA)
where:
Base-Base interactions energy: -698.477
where: short stacking energy: -294.247
Base-Backbone interact. energy: 0.069
local terms energy: -316.008713
where:
bonds (distance) C4'-P energy: -60.614
bonds (distance) P-C4' energy: -63.907
flat angles C4'-P-C4' energy: -65.852
flat angles P-C4'-P energy: -36.338
tors. eta vs tors. theta energy: -89.299
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: 5, replica: 8
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -970.145603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.145603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.748983 (E_RNA)
where:
Base-Base interactions energy: -689.695
where: short stacking energy: -285.674
Base-Backbone interact. energy: 2.262
local terms energy: -283.316807
where:
bonds (distance) C4'-P energy: -58.197
bonds (distance) P-C4' energy: -50.196
flat angles C4'-P-C4' energy: -64.442
flat angles P-C4'-P energy: -35.265
tors. eta vs tors. theta energy: -75.217
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -936.062217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.062217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.667099 (E_RNA)
where:
Base-Base interactions energy: -641.765
where: short stacking energy: -259.469
Base-Backbone interact. energy: -0.234
local terms energy: -302.667892
where:
bonds (distance) C4'-P energy: -67.531
bonds (distance) P-C4' energy: -55.934
flat angles C4'-P-C4' energy: -71.035
flat angles P-C4'-P energy: -44.199
tors. eta vs tors. theta energy: -63.968
Dist. restrs. and SS energy: 8.605 (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: 10
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -905.860409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.860409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.778219 (E_RNA)
where:
Base-Base interactions energy: -627.308
where: short stacking energy: -261.176
Base-Backbone interact. energy: 1.742
local terms energy: -281.211840
where:
bonds (distance) C4'-P energy: -53.679
bonds (distance) P-C4' energy: -54.511
flat angles C4'-P-C4' energy: -63.664
flat angles P-C4'-P energy: -45.440
tors. eta vs tors. theta energy: -63.918
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -819.104731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.104731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.250332 (E_RNA)
where:
Base-Base interactions energy: -551.940
where: short stacking energy: -232.637
Base-Backbone interact. energy: -0.832
local terms energy: -273.478254
where:
bonds (distance) C4'-P energy: -56.324
bonds (distance) P-C4' energy: -73.110
flat angles C4'-P-C4' energy: -47.981
flat angles P-C4'-P energy: -37.834
tors. eta vs tors. theta energy: -58.230
Dist. restrs. and SS energy: 7.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -761.874485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.874485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.328850 (E_RNA)
where:
Base-Base interactions energy: -506.030
where: short stacking energy: -210.794
Base-Backbone interact. energy: 0.327
local terms energy: -260.625878
where:
bonds (distance) C4'-P energy: -62.265
bonds (distance) P-C4' energy: -53.468
flat angles C4'-P-C4' energy: -55.193
flat angles P-C4'-P energy: -34.973
tors. eta vs tors. theta energy: -54.726
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: 10, replica: 6
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -674.348156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.348156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.047274 (E_RNA)
where:
Base-Base interactions energy: -447.819
where: short stacking energy: -176.671
Base-Backbone interact. energy: 6.640
local terms energy: -245.868822
where:
bonds (distance) C4'-P energy: -65.663
bonds (distance) P-C4' energy: -55.083
flat angles C4'-P-C4' energy: -50.025
flat angles P-C4'-P energy: -38.098
tors. eta vs tors. theta energy: -37.000
Dist. restrs. and SS energy: 12.699 (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: 7
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1192.300605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.300605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.497108 (E_RNA)
where:
Base-Base interactions energy: -839.380
where: short stacking energy: -344.366
Base-Backbone interact. energy: -2.152
local terms energy: -350.965564
where:
bonds (distance) C4'-P energy: -56.900
bonds (distance) P-C4' energy: -70.176
flat angles C4'-P-C4' energy: -73.818
flat angles P-C4'-P energy: -47.823
tors. eta vs tors. theta energy: -102.248
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1134.380828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.380828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.751282 (E_RNA)
where:
Base-Base interactions energy: -776.101
where: short stacking energy: -340.782
Base-Backbone interact. energy: 1.561
local terms energy: -360.211214
where:
bonds (distance) C4'-P energy: -67.667
bonds (distance) P-C4' energy: -66.024
flat angles C4'-P-C4' energy: -81.199
flat angles P-C4'-P energy: -43.311
tors. eta vs tors. theta energy: -102.011
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1072.115212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.115212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.873759 (E_RNA)
where:
Base-Base interactions energy: -746.963
where: short stacking energy: -319.694
Base-Backbone interact. energy: 1.689
local terms energy: -328.598901
where:
bonds (distance) C4'-P energy: -61.798
bonds (distance) P-C4' energy: -62.353
flat angles C4'-P-C4' energy: -68.737
flat angles P-C4'-P energy: -51.247
tors. eta vs tors. theta energy: -84.464
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1070.492377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.492377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.908693 (E_RNA)
where:
Base-Base interactions energy: -757.392
where: short stacking energy: -309.221
Base-Backbone interact. energy: -3.854
local terms energy: -314.662955
where:
bonds (distance) C4'-P energy: -51.939
bonds (distance) P-C4' energy: -69.985
flat angles C4'-P-C4' energy: -71.856
flat angles P-C4'-P energy: -38.285
tors. eta vs tors. theta energy: -82.597
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -1005.840314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.840314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.465201 (E_RNA)
where:
Base-Base interactions energy: -718.984
where: short stacking energy: -281.740
Base-Backbone interact. energy: 1.747
local terms energy: -290.228060
where:
bonds (distance) C4'-P energy: -55.979
bonds (distance) P-C4' energy: -58.411
flat angles C4'-P-C4' energy: -54.097
flat angles P-C4'-P energy: -49.571
tors. eta vs tors. theta energy: -72.169
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -957.421101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.421101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.288158 (E_RNA)
where:
Base-Base interactions energy: -662.285
where: short stacking energy: -283.100
Base-Backbone interact. energy: -1.422
local terms energy: -294.580643
where:
bonds (distance) C4'-P energy: -47.001
bonds (distance) P-C4' energy: -61.724
flat angles C4'-P-C4' energy: -65.008
flat angles P-C4'-P energy: -43.608
tors. eta vs tors. theta energy: -77.239
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -903.316513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.316513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.012325 (E_RNA)
where:
Base-Base interactions energy: -624.938
where: short stacking energy: -262.676
Base-Backbone interact. energy: 1.540
local terms energy: -280.614057
where:
bonds (distance) C4'-P energy: -57.201
bonds (distance) P-C4' energy: -60.002
flat angles C4'-P-C4' energy: -57.502
flat angles P-C4'-P energy: -40.333
tors. eta vs tors. theta energy: -65.577
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -849.996307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.996307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.126393 (E_RNA)
where:
Base-Base interactions energy: -575.371
where: short stacking energy: -223.659
Base-Backbone interact. energy: 1.314
local terms energy: -278.256991
where:
bonds (distance) C4'-P energy: -59.553
bonds (distance) P-C4' energy: -70.406
flat angles C4'-P-C4' energy: -56.106
flat angles P-C4'-P energy: -38.022
tors. eta vs tors. theta energy: -54.170
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -752.422428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.422428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.766371 (E_RNA)
where:
Base-Base interactions energy: -519.867
where: short stacking energy: -201.400
Base-Backbone interact. energy: -0.864
local terms energy: -237.035379
where:
bonds (distance) C4'-P energy: -46.160
bonds (distance) P-C4' energy: -55.941
flat angles C4'-P-C4' energy: -53.050
flat angles P-C4'-P energy: -34.632
tors. eta vs tors. theta energy: -47.252
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: 10, replica: 6
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -671.822721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.822721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.531426 (E_RNA)
where:
Base-Base interactions energy: -445.650
where: short stacking energy: -172.504
Base-Backbone interact. energy: -1.618
local terms energy: -236.262944
where:
bonds (distance) C4'-P energy: -49.998
bonds (distance) P-C4' energy: -54.044
flat angles C4'-P-C4' energy: -57.100
flat angles P-C4'-P energy: -37.224
tors. eta vs tors. theta energy: -37.897
Dist. restrs. and SS energy: 11.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1177.544900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.544900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.092967 (E_RNA)
where:
Base-Base interactions energy: -812.037
where: short stacking energy: -354.896
Base-Backbone interact. energy: 0.042
local terms energy: -366.098403
where:
bonds (distance) C4'-P energy: -66.346
bonds (distance) P-C4' energy: -66.001
flat angles C4'-P-C4' energy: -78.067
flat angles P-C4'-P energy: -55.703
tors. eta vs tors. theta energy: -99.982
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1114.553225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.553225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.185963 (E_RNA)
where:
Base-Base interactions energy: -764.720
where: short stacking energy: -308.516
Base-Backbone interact. energy: -0.127
local terms energy: -350.339021
where:
bonds (distance) C4'-P energy: -68.978
bonds (distance) P-C4' energy: -72.700
flat angles C4'-P-C4' energy: -74.438
flat angles P-C4'-P energy: -44.830
tors. eta vs tors. theta energy: -89.393
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1080.119766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.119766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.041086 (E_RNA)
where:
Base-Base interactions energy: -728.854
where: short stacking energy: -320.361
Base-Backbone interact. energy: -1.838
local terms energy: -350.349275
where:
bonds (distance) C4'-P energy: -60.191
bonds (distance) P-C4' energy: -70.563
flat angles C4'-P-C4' energy: -73.034
flat angles P-C4'-P energy: -53.478
tors. eta vs tors. theta energy: -93.083
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1050.227150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.227150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.527265 (E_RNA)
where:
Base-Base interactions energy: -714.131
where: short stacking energy: -279.990
Base-Backbone interact. energy: -1.447
local terms energy: -337.949461
where:
bonds (distance) C4'-P energy: -66.756
bonds (distance) P-C4' energy: -68.643
flat angles C4'-P-C4' energy: -66.937
flat angles P-C4'-P energy: -53.928
tors. eta vs tors. theta energy: -81.686
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: 5, replica: 4
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -1012.596277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.596277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.938254 (E_RNA)
where:
Base-Base interactions energy: -692.532
where: short stacking energy: -290.615
Base-Backbone interact. energy: -0.107
local terms energy: -323.746409
where:
bonds (distance) C4'-P energy: -62.124
bonds (distance) P-C4' energy: -71.347
flat angles C4'-P-C4' energy: -74.350
flat angles P-C4'-P energy: -35.401
tors. eta vs tors. theta energy: -80.523
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -944.876390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.876390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.386144 (E_RNA)
where:
Base-Base interactions energy: -660.526
where: short stacking energy: -264.408
Base-Backbone interact. energy: -0.173
local terms energy: -284.687008
where:
bonds (distance) C4'-P energy: -46.879
bonds (distance) P-C4' energy: -62.924
flat angles C4'-P-C4' energy: -66.893
flat angles P-C4'-P energy: -44.453
tors. eta vs tors. theta energy: -63.538
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -938.021570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.021570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.044140 (E_RNA)
where:
Base-Base interactions energy: -653.667
where: short stacking energy: -262.508
Base-Backbone interact. energy: -1.533
local terms energy: -283.844517
where:
bonds (distance) C4'-P energy: -62.525
bonds (distance) P-C4' energy: -70.181
flat angles C4'-P-C4' energy: -49.187
flat angles P-C4'-P energy: -38.410
tors. eta vs tors. theta energy: -63.542
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -856.374765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.374765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.857574 (E_RNA)
where:
Base-Base interactions energy: -589.235
where: short stacking energy: -244.711
Base-Backbone interact. energy: -0.752
local terms energy: -268.870681
where:
bonds (distance) C4'-P energy: -57.096
bonds (distance) P-C4' energy: -59.320
flat angles C4'-P-C4' energy: -55.441
flat angles P-C4'-P energy: -42.260
tors. eta vs tors. theta energy: -54.754
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: 9, replica: 5
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -746.713551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.713551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.342454 (E_RNA)
where:
Base-Base interactions energy: -516.451
where: short stacking energy: -202.842
Base-Backbone interact. energy: 4.883
local terms energy: -241.774690
where:
bonds (distance) C4'-P energy: -56.077
bonds (distance) P-C4' energy: -55.747
flat angles C4'-P-C4' energy: -61.841
flat angles P-C4'-P energy: -27.628
tors. eta vs tors. theta energy: -40.481
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: 10, replica: 6
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -724.990380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.990380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.826117 (E_RNA)
where:
Base-Base interactions energy: -484.844
where: short stacking energy: -177.448
Base-Backbone interact. energy: -0.865
local terms energy: -243.116909
where:
bonds (distance) C4'-P energy: -48.815
bonds (distance) P-C4' energy: -67.100
flat angles C4'-P-C4' energy: -52.622
flat angles P-C4'-P energy: -35.606
tors. eta vs tors. theta energy: -38.974
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1191.875635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.875635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.149425 (E_RNA)
where:
Base-Base interactions energy: -827.508
where: short stacking energy: -361.680
Base-Backbone interact. energy: -2.342
local terms energy: -362.445766
where:
bonds (distance) C4'-P energy: -67.089
bonds (distance) P-C4' energy: -62.048
flat angles C4'-P-C4' energy: -82.931
flat angles P-C4'-P energy: -49.855
tors. eta vs tors. theta energy: -100.524
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1134.059648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.059648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.553210 (E_RNA)
where:
Base-Base interactions energy: -796.416
where: short stacking energy: -330.858
Base-Backbone interact. energy: -1.715
local terms energy: -336.421677
where:
bonds (distance) C4'-P energy: -66.346
bonds (distance) P-C4' energy: -66.656
flat angles C4'-P-C4' energy: -71.638
flat angles P-C4'-P energy: -48.898
tors. eta vs tors. theta energy: -82.883
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1083.509182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.509182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.036131 (E_RNA)
where:
Base-Base interactions energy: -770.856
where: short stacking energy: -294.929
Base-Backbone interact. energy: 0.939
local terms energy: -315.119670
where:
bonds (distance) C4'-P energy: -63.232
bonds (distance) P-C4' energy: -62.647
flat angles C4'-P-C4' energy: -62.355
flat angles P-C4'-P energy: -46.891
tors. eta vs tors. theta energy: -79.995
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: 4, replica: 1
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -1013.589107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.589107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.939458 (E_RNA)
where:
Base-Base interactions energy: -702.724
where: short stacking energy: -288.372
Base-Backbone interact. energy: 0.095
local terms energy: -312.311109
where:
bonds (distance) C4'-P energy: -67.007
bonds (distance) P-C4' energy: -68.911
flat angles C4'-P-C4' energy: -64.719
flat angles P-C4'-P energy: -43.379
tors. eta vs tors. theta energy: -68.296
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -1005.187112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.187112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.455677 (E_RNA)
where:
Base-Base interactions energy: -697.772
where: short stacking energy: -282.060
Base-Backbone interact. energy: -1.289
local terms energy: -309.395041
where:
bonds (distance) C4'-P energy: -55.678
bonds (distance) P-C4' energy: -55.799
flat angles C4'-P-C4' energy: -77.876
flat angles P-C4'-P energy: -51.179
tors. eta vs tors. theta energy: -68.864
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -982.713985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.713985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.301193 (E_RNA)
where:
Base-Base interactions energy: -679.039
where: short stacking energy: -296.035
Base-Backbone interact. energy: 1.138
local terms energy: -305.399609
where:
bonds (distance) C4'-P energy: -53.334
bonds (distance) P-C4' energy: -61.109
flat angles C4'-P-C4' energy: -64.315
flat angles P-C4'-P energy: -48.130
tors. eta vs tors. theta energy: -78.510
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -898.932872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.932872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.078536 (E_RNA)
where:
Base-Base interactions energy: -646.559
where: short stacking energy: -256.378
Base-Backbone interact. energy: -0.479
local terms energy: -254.040904
where:
bonds (distance) C4'-P energy: -48.789
bonds (distance) P-C4' energy: -54.645
flat angles C4'-P-C4' energy: -60.228
flat angles P-C4'-P energy: -29.822
tors. eta vs tors. theta energy: -60.557
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -841.569616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.569616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.737292 (E_RNA)
where:
Base-Base interactions energy: -603.426
where: short stacking energy: -235.754
Base-Backbone interact. energy: 0.182
local terms energy: -239.493006
where:
bonds (distance) C4'-P energy: -46.502
bonds (distance) P-C4' energy: -44.234
flat angles C4'-P-C4' energy: -59.410
flat angles P-C4'-P energy: -41.749
tors. eta vs tors. theta energy: -47.598
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -754.087999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.087999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.878323 (E_RNA)
where:
Base-Base interactions energy: -516.057
where: short stacking energy: -199.554
Base-Backbone interact. energy: -0.370
local terms energy: -245.451731
where:
bonds (distance) C4'-P energy: -60.525
bonds (distance) P-C4' energy: -54.959
flat angles C4'-P-C4' energy: -53.291
flat angles P-C4'-P energy: -42.363
tors. eta vs tors. theta energy: -34.314
Dist. restrs. and SS energy: 7.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -722.177266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.177266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.619524 (E_RNA)
where:
Base-Base interactions energy: -492.642
where: short stacking energy: -205.750
Base-Backbone interact. energy: -2.678
local terms energy: -234.298849
where:
bonds (distance) C4'-P energy: -45.355
bonds (distance) P-C4' energy: -51.267
flat angles C4'-P-C4' energy: -58.863
flat angles P-C4'-P energy: -37.368
tors. eta vs tors. theta energy: -41.446
Dist. restrs. and SS energy: 7.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1180.110491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.110491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.351653 (E_RNA)
where:
Base-Base interactions energy: -812.825
where: short stacking energy: -344.611
Base-Backbone interact. energy: -0.161
local terms energy: -367.365815
where:
bonds (distance) C4'-P energy: -71.496
bonds (distance) P-C4' energy: -67.167
flat angles C4'-P-C4' energy: -79.731
flat angles P-C4'-P energy: -51.966
tors. eta vs tors. theta energy: -97.005
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1139.148880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.148880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.523643 (E_RNA)
where:
Base-Base interactions energy: -801.385
where: short stacking energy: -337.831
Base-Backbone interact. energy: -0.660
local terms energy: -337.479326
where:
bonds (distance) C4'-P energy: -61.311
bonds (distance) P-C4' energy: -62.794
flat angles C4'-P-C4' energy: -81.623
flat angles P-C4'-P energy: -44.476
tors. eta vs tors. theta energy: -87.275
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1079.335473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.335473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.609456 (E_RNA)
where:
Base-Base interactions energy: -752.555
where: short stacking energy: -286.275
Base-Backbone interact. energy: -0.541
local terms energy: -327.513497
where:
bonds (distance) C4'-P energy: -61.538
bonds (distance) P-C4' energy: -66.198
flat angles C4'-P-C4' energy: -75.722
flat angles P-C4'-P energy: -48.607
tors. eta vs tors. theta energy: -75.449
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1018.494842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.494842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.555697 (E_RNA)
where:
Base-Base interactions energy: -692.925
where: short stacking energy: -293.387
Base-Backbone interact. energy: -0.512
local terms energy: -326.118813
where:
bonds (distance) C4'-P energy: -66.828
bonds (distance) P-C4' energy: -66.984
flat angles C4'-P-C4' energy: -72.932
flat angles P-C4'-P energy: -39.925
tors. eta vs tors. theta energy: -79.451
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -1007.112898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.112898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.662562 (E_RNA)
where:
Base-Base interactions energy: -695.525
where: short stacking energy: -280.675
Base-Backbone interact. energy: 0.480
local terms energy: -316.617701
where:
bonds (distance) C4'-P energy: -51.699
bonds (distance) P-C4' energy: -72.732
flat angles C4'-P-C4' energy: -71.941
flat angles P-C4'-P energy: -47.553
tors. eta vs tors. theta energy: -72.692
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: 6, replica: 10
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -970.375239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.375239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.635550 (E_RNA)
where:
Base-Base interactions energy: -663.278
where: short stacking energy: -262.206
Base-Backbone interact. energy: 2.973
local terms energy: -310.330507
where:
bonds (distance) C4'-P energy: -52.840
bonds (distance) P-C4' energy: -62.160
flat angles C4'-P-C4' energy: -75.443
flat angles P-C4'-P energy: -46.687
tors. eta vs tors. theta energy: -73.200
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -883.841913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.841913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.460509 (E_RNA)
where:
Base-Base interactions energy: -619.086
where: short stacking energy: -237.145
Base-Backbone interact. energy: -0.855
local terms energy: -265.519658
where:
bonds (distance) C4'-P energy: -47.228
bonds (distance) P-C4' energy: -51.466
flat angles C4'-P-C4' energy: -64.114
flat angles P-C4'-P energy: -45.936
tors. eta vs tors. theta energy: -56.776
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -838.173167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.173167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.367208 (E_RNA)
where:
Base-Base interactions energy: -575.510
where: short stacking energy: -254.783
Base-Backbone interact. energy: 0.373
local terms energy: -277.647100
where:
bonds (distance) C4'-P energy: -55.718
bonds (distance) P-C4' energy: -56.807
flat angles C4'-P-C4' energy: -59.182
flat angles P-C4'-P energy: -37.667
tors. eta vs tors. theta energy: -68.274
Dist. restrs. and SS energy: 10.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.417 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -862.789221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.789221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.651472 (E_RNA)
where:
Base-Base interactions energy: -589.580
where: short stacking energy: -241.173
Base-Backbone interact. energy: -0.289
local terms energy: -275.881396
where:
bonds (distance) C4'-P energy: -54.455
bonds (distance) P-C4' energy: -64.698
flat angles C4'-P-C4' energy: -61.616
flat angles P-C4'-P energy: -48.953
tors. eta vs tors. theta energy: -46.158
Dist. restrs. and SS energy: 2.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -771.479121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.479121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.925139 (E_RNA)
where:
Base-Base interactions energy: -547.109
where: short stacking energy: -218.989
Base-Backbone interact. energy: -1.005
local terms energy: -226.811223
where:
bonds (distance) C4'-P energy: -40.873
bonds (distance) P-C4' energy: -54.828
flat angles C4'-P-C4' energy: -53.936
flat angles P-C4'-P energy: -32.513
tors. eta vs tors. theta energy: -44.661
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1197.044921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.044921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.148879 (E_RNA)
where:
Base-Base interactions energy: -839.362
where: short stacking energy: -355.506
Base-Backbone interact. energy: -0.461
local terms energy: -358.326047
where:
bonds (distance) C4'-P energy: -69.165
bonds (distance) P-C4' energy: -63.261
flat angles C4'-P-C4' energy: -72.875
flat angles P-C4'-P energy: -46.405
tors. eta vs tors. theta energy: -106.621
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1123.459434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.459434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.132316 (E_RNA)
where:
Base-Base interactions energy: -769.168
where: short stacking energy: -332.548
Base-Backbone interact. energy: -0.094
local terms energy: -354.870255
where:
bonds (distance) C4'-P energy: -54.662
bonds (distance) P-C4' energy: -76.146
flat angles C4'-P-C4' energy: -77.035
flat angles P-C4'-P energy: -48.344
tors. eta vs tors. theta energy: -98.684
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1054.839288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.839288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.735889 (E_RNA)
where:
Base-Base interactions energy: -747.157
where: short stacking energy: -306.585
Base-Backbone interact. energy: 1.714
local terms energy: -315.292523
where:
bonds (distance) C4'-P energy: -69.776
bonds (distance) P-C4' energy: -50.877
flat angles C4'-P-C4' energy: -72.603
flat angles P-C4'-P energy: -45.593
tors. eta vs tors. theta energy: -76.443
Dist. restrs. and SS energy: 5.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1029.243743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.243743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.734872 (E_RNA)
where:
Base-Base interactions energy: -696.797
where: short stacking energy: -302.197
Base-Backbone interact. energy: 0.354
local terms energy: -333.291273
where:
bonds (distance) C4'-P energy: -60.849
bonds (distance) P-C4' energy: -65.965
flat angles C4'-P-C4' energy: -75.017
flat angles P-C4'-P energy: -51.972
tors. eta vs tors. theta energy: -79.487
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -999.319587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.319587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.853464 (E_RNA)
where:
Base-Base interactions energy: -707.761
where: short stacking energy: -289.757
Base-Backbone interact. energy: 4.330
local terms energy: -298.422610
where:
bonds (distance) C4'-P energy: -56.270
bonds (distance) P-C4' energy: -58.078
flat angles C4'-P-C4' energy: -67.741
flat angles P-C4'-P energy: -46.510
tors. eta vs tors. theta energy: -69.824
Dist. restrs. and SS energy: 2.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -1029.085044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.085044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.546604 (E_RNA)
where:
Base-Base interactions energy: -710.415
where: short stacking energy: -281.055
Base-Backbone interact. energy: -1.396
local terms energy: -317.734975
where:
bonds (distance) C4'-P energy: -62.502
bonds (distance) P-C4' energy: -64.952
flat angles C4'-P-C4' energy: -72.250
flat angles P-C4'-P energy: -45.447
tors. eta vs tors. theta energy: -72.583
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -892.104588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.104588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.929526 (E_RNA)
where:
Base-Base interactions energy: -603.596
where: short stacking energy: -257.542
Base-Backbone interact. energy: -1.100
local terms energy: -294.166685
where:
bonds (distance) C4'-P energy: -54.288
bonds (distance) P-C4' energy: -57.529
flat angles C4'-P-C4' energy: -69.172
flat angles P-C4'-P energy: -46.855
tors. eta vs tors. theta energy: -66.322
Dist. restrs. and SS energy: 4.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -827.088311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.088311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.156247 (E_RNA)
where:
Base-Base interactions energy: -585.765
where: short stacking energy: -214.581
Base-Backbone interact. energy: -0.132
local terms energy: -244.259205
where:
bonds (distance) C4'-P energy: -55.579
bonds (distance) P-C4' energy: -49.416
flat angles C4'-P-C4' energy: -52.393
flat angles P-C4'-P energy: -41.913
tors. eta vs tors. theta energy: -44.958
Dist. restrs. and SS energy: 3.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -798.887847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.887847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.551250 (E_RNA)
where:
Base-Base interactions energy: -554.348
where: short stacking energy: -239.054
Base-Backbone interact. energy: 0.294
local terms energy: -249.497217
where:
bonds (distance) C4'-P energy: -46.861
bonds (distance) P-C4' energy: -56.668
flat angles C4'-P-C4' energy: -56.998
flat angles P-C4'-P energy: -34.822
tors. eta vs tors. theta energy: -54.148
Dist. restrs. and SS energy: 4.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -835.534889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.534889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.004016 (E_RNA)
where:
Base-Base interactions energy: -572.715
where: short stacking energy: -233.970
Base-Backbone interact. energy: -2.640
local terms energy: -261.648574
where:
bonds (distance) C4'-P energy: -63.418
bonds (distance) P-C4' energy: -58.805
flat angles C4'-P-C4' energy: -47.249
flat angles P-C4'-P energy: -37.044
tors. eta vs tors. theta energy: -55.132
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: 1, replica: 7
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1195.589844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.589844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.012762 (E_RNA)
where:
Base-Base interactions energy: -809.386
where: short stacking energy: -363.189
Base-Backbone interact. energy: -0.482
local terms energy: -386.144476
where:
bonds (distance) C4'-P energy: -77.073
bonds (distance) P-C4' energy: -70.188
flat angles C4'-P-C4' energy: -81.633
flat angles P-C4'-P energy: -52.206
tors. eta vs tors. theta energy: -105.045
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1079.291558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.291558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.651738 (E_RNA)
where:
Base-Base interactions energy: -754.157
where: short stacking energy: -307.801
Base-Backbone interact. energy: -0.249
local terms energy: -331.245633
where:
bonds (distance) C4'-P energy: -63.571
bonds (distance) P-C4' energy: -68.859
flat angles C4'-P-C4' energy: -72.632
flat angles P-C4'-P energy: -48.682
tors. eta vs tors. theta energy: -77.502
Dist. restrs. and SS energy: 6.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1067.716056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.716056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.229887 (E_RNA)
where:
Base-Base interactions energy: -739.502
where: short stacking energy: -325.889
Base-Backbone interact. energy: -0.861
local terms energy: -327.867311
where:
bonds (distance) C4'-P energy: -67.151
bonds (distance) P-C4' energy: -65.974
flat angles C4'-P-C4' energy: -64.760
flat angles P-C4'-P energy: -43.863
tors. eta vs tors. theta energy: -86.119
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1045.497931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.497931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.712072 (E_RNA)
where:
Base-Base interactions energy: -733.391
where: short stacking energy: -302.564
Base-Backbone interact. energy: -0.125
local terms energy: -313.196290
where:
bonds (distance) C4'-P energy: -60.535
bonds (distance) P-C4' energy: -61.584
flat angles C4'-P-C4' energy: -65.391
flat angles P-C4'-P energy: -41.220
tors. eta vs tors. theta energy: -84.466
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -961.931453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.931453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.964357 (E_RNA)
where:
Base-Base interactions energy: -668.266
where: short stacking energy: -266.556
Base-Backbone interact. energy: -1.759
local terms energy: -296.939179
where:
bonds (distance) C4'-P energy: -51.912
bonds (distance) P-C4' energy: -68.546
flat angles C4'-P-C4' energy: -62.581
flat angles P-C4'-P energy: -52.202
tors. eta vs tors. theta energy: -61.697
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: 10
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -1002.995823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.995823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.808393 (E_RNA)
where:
Base-Base interactions energy: -707.654
where: short stacking energy: -279.065
Base-Backbone interact. energy: -0.849
local terms energy: -295.304784
where:
bonds (distance) C4'-P energy: -61.688
bonds (distance) P-C4' energy: -56.715
flat angles C4'-P-C4' energy: -67.971
flat angles P-C4'-P energy: -38.387
tors. eta vs tors. theta energy: -70.543
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -889.592970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.592970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.476762 (E_RNA)
where:
Base-Base interactions energy: -627.835
where: short stacking energy: -259.523
Base-Backbone interact. energy: 5.874
local terms energy: -270.516216
where:
bonds (distance) C4'-P energy: -54.259
bonds (distance) P-C4' energy: -53.973
flat angles C4'-P-C4' energy: -50.591
flat angles P-C4'-P energy: -43.461
tors. eta vs tors. theta energy: -68.232
Dist. restrs. and SS energy: 2.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -829.012292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.012292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.459365 (E_RNA)
where:
Base-Base interactions energy: -575.285
where: short stacking energy: -239.129
Base-Backbone interact. energy: -0.358
local terms energy: -258.522695
where:
bonds (distance) C4'-P energy: -53.947
bonds (distance) P-C4' energy: -49.898
flat angles C4'-P-C4' energy: -58.365
flat angles P-C4'-P energy: -42.408
tors. eta vs tors. theta energy: -53.905
Dist. restrs. and SS energy: 4.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -857.739381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.739381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.348275 (E_RNA)
where:
Base-Base interactions energy: -609.417
where: short stacking energy: -256.553
Base-Backbone interact. energy: 0.440
local terms energy: -251.371877
where:
bonds (distance) C4'-P energy: -54.928
bonds (distance) P-C4' energy: -53.100
flat angles C4'-P-C4' energy: -50.387
flat angles P-C4'-P energy: -31.058
tors. eta vs tors. theta energy: -61.899
Dist. restrs. and SS energy: 2.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -829.363285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.363285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.815000 (E_RNA)
where:
Base-Base interactions energy: -577.499
where: short stacking energy: -250.866
Base-Backbone interact. energy: 2.433
local terms energy: -256.748684
where:
bonds (distance) C4'-P energy: -44.349
bonds (distance) P-C4' energy: -54.678
flat angles C4'-P-C4' energy: -54.744
flat angles P-C4'-P energy: -42.445
tors. eta vs tors. theta energy: -60.532
Dist. restrs. and SS energy: 2.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1186.717235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.717235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.498635 (E_RNA)
where:
Base-Base interactions energy: -820.379
where: short stacking energy: -352.054
Base-Backbone interact. energy: -1.171
local terms energy: -365.948734
where:
bonds (distance) C4'-P energy: -72.156
bonds (distance) P-C4' energy: -75.341
flat angles C4'-P-C4' energy: -73.747
flat angles P-C4'-P energy: -47.909
tors. eta vs tors. theta energy: -96.795
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1040.257061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.257061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.531137 (E_RNA)
where:
Base-Base interactions energy: -738.065
where: short stacking energy: -300.007
Base-Backbone interact. energy: -3.094
local terms energy: -302.371381
where:
bonds (distance) C4'-P energy: -58.332
bonds (distance) P-C4' energy: -55.124
flat angles C4'-P-C4' energy: -70.296
flat angles P-C4'-P energy: -44.691
tors. eta vs tors. theta energy: -73.928
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: 3, replica: 9
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1124.373883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.373883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.130716 (E_RNA)
where:
Base-Base interactions energy: -778.119
where: short stacking energy: -342.395
Base-Backbone interact. energy: -0.981
local terms energy: -346.030649
where:
bonds (distance) C4'-P energy: -74.900
bonds (distance) P-C4' energy: -64.414
flat angles C4'-P-C4' energy: -66.557
flat angles P-C4'-P energy: -44.845
tors. eta vs tors. theta energy: -95.315
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -1041.800244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.800244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.159342 (E_RNA)
where:
Base-Base interactions energy: -718.653
where: short stacking energy: -292.453
Base-Backbone interact. energy: -3.594
local terms energy: -319.912701
where:
bonds (distance) C4'-P energy: -57.334
bonds (distance) P-C4' energy: -61.526
flat angles C4'-P-C4' energy: -73.733
flat angles P-C4'-P energy: -46.558
tors. eta vs tors. theta energy: -80.762
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1022.952960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.952960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.214989 (E_RNA)
where:
Base-Base interactions energy: -709.318
where: short stacking energy: -282.163
Base-Backbone interact. energy: -1.979
local terms energy: -311.917677
where:
bonds (distance) C4'-P energy: -57.211
bonds (distance) P-C4' energy: -68.285
flat angles C4'-P-C4' energy: -67.348
flat angles P-C4'-P energy: -48.939
tors. eta vs tors. theta energy: -70.134
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -988.451720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.451720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.279457 (E_RNA)
where:
Base-Base interactions energy: -688.338
where: short stacking energy: -282.889
Base-Backbone interact. energy: 0.157
local terms energy: -304.098636
where:
bonds (distance) C4'-P energy: -57.646
bonds (distance) P-C4' energy: -64.938
flat angles C4'-P-C4' energy: -60.992
flat angles P-C4'-P energy: -41.577
tors. eta vs tors. theta energy: -78.946
Dist. restrs. and SS energy: 3.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -893.320726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.320726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.840805 (E_RNA)
where:
Base-Base interactions energy: -627.804
where: short stacking energy: -264.295
Base-Backbone interact. energy: 2.932
local terms energy: -269.968874
where:
bonds (distance) C4'-P energy: -52.876
bonds (distance) P-C4' energy: -59.124
flat angles C4'-P-C4' energy: -53.457
flat angles P-C4'-P energy: -34.874
tors. eta vs tors. theta energy: -69.637
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: 8, replica: 5
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -843.317173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.317173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.831611 (E_RNA)
where:
Base-Base interactions energy: -552.638
where: short stacking energy: -226.447
Base-Backbone interact. energy: 0.539
local terms energy: -293.732412
where:
bonds (distance) C4'-P energy: -53.048
bonds (distance) P-C4' energy: -64.994
flat angles C4'-P-C4' energy: -70.703
flat angles P-C4'-P energy: -43.625
tors. eta vs tors. theta energy: -61.362
Dist. restrs. and SS energy: 2.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -872.826896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.826896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.030786 (E_RNA)
where:
Base-Base interactions energy: -597.212
where: short stacking energy: -246.638
Base-Backbone interact. energy: -0.215
local terms energy: -276.603597
where:
bonds (distance) C4'-P energy: -58.680
bonds (distance) P-C4' energy: -55.324
flat angles C4'-P-C4' energy: -61.483
flat angles P-C4'-P energy: -43.049
tors. eta vs tors. theta energy: -58.067
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -850.808639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.808639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.325640 (E_RNA)
where:
Base-Base interactions energy: -595.164
where: short stacking energy: -248.508
Base-Backbone interact. energy: -1.401
local terms energy: -254.761175
where:
bonds (distance) C4'-P energy: -43.427
bonds (distance) P-C4' energy: -59.495
flat angles C4'-P-C4' energy: -51.392
flat angles P-C4'-P energy: -34.922
tors. eta vs tors. theta energy: -65.525
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1163.597866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.597866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.146905 (E_RNA)
where:
Base-Base interactions energy: -790.493
where: short stacking energy: -341.861
Base-Backbone interact. energy: 0.777
local terms energy: -375.430911
where:
bonds (distance) C4'-P energy: -64.055
bonds (distance) P-C4' energy: -75.629
flat angles C4'-P-C4' energy: -85.857
flat angles P-C4'-P energy: -49.271
tors. eta vs tors. theta energy: -100.620
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1144.592031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.592031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.418091 (E_RNA)
where:
Base-Base interactions energy: -799.272
where: short stacking energy: -347.915
Base-Backbone interact. energy: -1.176
local terms energy: -344.970151
where:
bonds (distance) C4'-P energy: -66.416
bonds (distance) P-C4' energy: -62.272
flat angles C4'-P-C4' energy: -74.136
flat angles P-C4'-P energy: -48.030
tors. eta vs tors. theta energy: -94.116
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1051.249719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.249719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.149438 (E_RNA)
where:
Base-Base interactions energy: -735.445
where: short stacking energy: -289.477
Base-Backbone interact. energy: -0.991
local terms energy: -322.713503
where:
bonds (distance) C4'-P energy: -67.636
bonds (distance) P-C4' energy: -67.643
flat angles C4'-P-C4' energy: -63.792
flat angles P-C4'-P energy: -51.661
tors. eta vs tors. theta energy: -71.982
Dist. restrs. and SS energy: 7.900 (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: 1
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1080.821458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.821458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.596006 (E_RNA)
where:
Base-Base interactions energy: -751.521
where: short stacking energy: -318.514
Base-Backbone interact. energy: -0.667
local terms energy: -329.407883
where:
bonds (distance) C4'-P energy: -44.028
bonds (distance) P-C4' energy: -71.708
flat angles C4'-P-C4' energy: -72.250
flat angles P-C4'-P energy: -53.429
tors. eta vs tors. theta energy: -87.993
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -1029.422807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.422807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.870388 (E_RNA)
where:
Base-Base interactions energy: -733.379
where: short stacking energy: -305.949
Base-Backbone interact. energy: 0.058
local terms energy: -296.548938
where:
bonds (distance) C4'-P energy: -63.716
bonds (distance) P-C4' energy: -55.634
flat angles C4'-P-C4' energy: -59.486
flat angles P-C4'-P energy: -41.780
tors. eta vs tors. theta energy: -75.933
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -885.014779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.014779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.137717 (E_RNA)
where:
Base-Base interactions energy: -609.402
where: short stacking energy: -267.348
Base-Backbone interact. energy: 1.194
local terms energy: -280.930109
where:
bonds (distance) C4'-P energy: -56.253
bonds (distance) P-C4' energy: -68.477
flat angles C4'-P-C4' energy: -64.852
flat angles P-C4'-P energy: -34.329
tors. eta vs tors. theta energy: -57.018
Dist. restrs. and SS energy: 4.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -933.745033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.745033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.164342 (E_RNA)
where:
Base-Base interactions energy: -636.609
where: short stacking energy: -250.047
Base-Backbone interact. energy: -0.907
local terms energy: -303.648173
where:
bonds (distance) C4'-P energy: -63.195
bonds (distance) P-C4' energy: -69.396
flat angles C4'-P-C4' energy: -62.402
flat angles P-C4'-P energy: -44.931
tors. eta vs tors. theta energy: -63.724
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: 8, replica: 2
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -897.484199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.484199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.436662 (E_RNA)
where:
Base-Base interactions energy: -599.848
where: short stacking energy: -253.613
Base-Backbone interact. energy: -0.929
local terms energy: -297.659780
where:
bonds (distance) C4'-P energy: -54.353
bonds (distance) P-C4' energy: -61.749
flat angles C4'-P-C4' energy: -65.289
flat angles P-C4'-P energy: -53.667
tors. eta vs tors. theta energy: -62.601
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -835.477048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.477048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.462882 (E_RNA)
where:
Base-Base interactions energy: -565.915
where: short stacking energy: -238.425
Base-Backbone interact. energy: 5.779
local terms energy: -276.326967
where:
bonds (distance) C4'-P energy: -55.650
bonds (distance) P-C4' energy: -48.544
flat angles C4'-P-C4' energy: -66.667
flat angles P-C4'-P energy: -49.626
tors. eta vs tors. theta energy: -55.841
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -827.871298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.871298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.647002 (E_RNA)
where:
Base-Base interactions energy: -589.088
where: short stacking energy: -225.365
Base-Backbone interact. energy: 2.514
local terms energy: -242.072978
where:
bonds (distance) C4'-P energy: -47.670
bonds (distance) P-C4' energy: -53.093
flat angles C4'-P-C4' energy: -53.781
flat angles P-C4'-P energy: -36.715
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1174.614228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.614228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.545264 (E_RNA)
where:
Base-Base interactions energy: -811.516
where: short stacking energy: -342.532
Base-Backbone interact. energy: -0.382
local terms energy: -363.646639
where:
bonds (distance) C4'-P energy: -68.146
bonds (distance) P-C4' energy: -68.563
flat angles C4'-P-C4' energy: -76.774
flat angles P-C4'-P energy: -58.977
tors. eta vs tors. theta energy: -91.186
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1126.448833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.448833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.919859 (E_RNA)
where:
Base-Base interactions energy: -782.994
where: short stacking energy: -329.898
Base-Backbone interact. energy: -1.773
local terms energy: -342.152508
where:
bonds (distance) C4'-P energy: -62.928
bonds (distance) P-C4' energy: -68.012
flat angles C4'-P-C4' energy: -75.945
flat angles P-C4'-P energy: -49.144
tors. eta vs tors. theta energy: -86.124
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1085.546140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.546140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.887086 (E_RNA)
where:
Base-Base interactions energy: -741.895
where: short stacking energy: -317.333
Base-Backbone interact. energy: -1.025
local terms energy: -342.967821
where:
bonds (distance) C4'-P energy: -58.888
bonds (distance) P-C4' energy: -72.811
flat angles C4'-P-C4' energy: -77.347
flat angles P-C4'-P energy: -44.119
tors. eta vs tors. theta energy: -89.803
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1057.113750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.113750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.894867 (E_RNA)
where:
Base-Base interactions energy: -756.577
where: short stacking energy: -288.765
Base-Backbone interact. energy: -1.192
local terms energy: -306.125645
where:
bonds (distance) C4'-P energy: -53.601
bonds (distance) P-C4' energy: -64.960
flat angles C4'-P-C4' energy: -62.080
flat angles P-C4'-P energy: -46.606
tors. eta vs tors. theta energy: -78.879
Dist. restrs. and SS energy: 6.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -1045.889938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.889938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.867197 (E_RNA)
where:
Base-Base interactions energy: -731.328
where: short stacking energy: -295.363
Base-Backbone interact. energy: -1.504
local terms energy: -314.035045
where:
bonds (distance) C4'-P energy: -67.187
bonds (distance) P-C4' energy: -62.863
flat angles C4'-P-C4' energy: -69.621
flat angles P-C4'-P energy: -36.720
tors. eta vs tors. theta energy: -77.644
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -918.984739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.984739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.469579 (E_RNA)
where:
Base-Base interactions energy: -628.605
where: short stacking energy: -261.577
Base-Backbone interact. energy: -2.068
local terms energy: -290.796773
where:
bonds (distance) C4'-P energy: -58.723
bonds (distance) P-C4' energy: -51.859
flat angles C4'-P-C4' energy: -66.875
flat angles P-C4'-P energy: -39.196
tors. eta vs tors. theta energy: -74.144
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -927.721162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.721162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.276850 (E_RNA)
where:
Base-Base interactions energy: -645.397
where: short stacking energy: -261.754
Base-Backbone interact. energy: -0.537
local terms energy: -282.342991
where:
bonds (distance) C4'-P energy: -55.466
bonds (distance) P-C4' energy: -49.651
flat angles C4'-P-C4' energy: -67.099
flat angles P-C4'-P energy: -34.267
tors. eta vs tors. theta energy: -75.860
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -883.849983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.849983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.414819 (E_RNA)
where:
Base-Base interactions energy: -615.178
where: short stacking energy: -251.388
Base-Backbone interact. energy: -0.935
local terms energy: -273.301551
where:
bonds (distance) C4'-P energy: -59.110
bonds (distance) P-C4' energy: -51.382
flat angles C4'-P-C4' energy: -60.351
flat angles P-C4'-P energy: -38.880
tors. eta vs tors. theta energy: -63.578
Dist. restrs. and SS energy: 5.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -875.425582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.425582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.280047 (E_RNA)
where:
Base-Base interactions energy: -617.653
where: short stacking energy: -253.502
Base-Backbone interact. energy: -2.077
local terms energy: -259.348592
where:
bonds (distance) C4'-P energy: -58.218
bonds (distance) P-C4' energy: -52.317
flat angles C4'-P-C4' energy: -50.484
flat angles P-C4'-P energy: -36.841
tors. eta vs tors. theta energy: -61.489
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -796.771600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.771600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.578897 (E_RNA)
where:
Base-Base interactions energy: -549.119
where: short stacking energy: -231.198
Base-Backbone interact. energy: -1.258
local terms energy: -248.201837
where:
bonds (distance) C4'-P energy: -47.924
bonds (distance) P-C4' energy: -52.291
flat angles C4'-P-C4' energy: -59.463
flat angles P-C4'-P energy: -41.589
tors. eta vs tors. theta energy: -46.936
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: 1, replica: 7
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1177.089864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.089864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.704110 (E_RNA)
where:
Base-Base interactions energy: -824.648
where: short stacking energy: -345.708
Base-Backbone interact. energy: 1.318
local terms energy: -354.374279
where:
bonds (distance) C4'-P energy: -63.956
bonds (distance) P-C4' energy: -68.287
flat angles C4'-P-C4' energy: -73.824
flat angles P-C4'-P energy: -54.285
tors. eta vs tors. theta energy: -94.023
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1117.637138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.637138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.616022 (E_RNA)
where:
Base-Base interactions energy: -781.240
where: short stacking energy: -318.741
Base-Backbone interact. energy: 0.384
local terms energy: -338.917334
where:
bonds (distance) C4'-P energy: -68.011
bonds (distance) P-C4' energy: -64.044
flat angles C4'-P-C4' energy: -67.802
flat angles P-C4'-P energy: -51.302
tors. eta vs tors. theta energy: -87.759
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1063.561061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.561061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.711453 (E_RNA)
where:
Base-Base interactions energy: -734.741
where: short stacking energy: -315.492
Base-Backbone interact. energy: 1.466
local terms energy: -331.436516
where:
bonds (distance) C4'-P energy: -61.684
bonds (distance) P-C4' energy: -65.487
flat angles C4'-P-C4' energy: -72.642
flat angles P-C4'-P energy: -45.398
tors. eta vs tors. theta energy: -86.226
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1066.448017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.448017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.367034 (E_RNA)
where:
Base-Base interactions energy: -744.154
where: short stacking energy: -307.600
Base-Backbone interact. energy: 0.945
local terms energy: -324.157127
where:
bonds (distance) C4'-P energy: -47.852
bonds (distance) P-C4' energy: -69.061
flat angles C4'-P-C4' energy: -75.901
flat angles P-C4'-P energy: -49.565
tors. eta vs tors. theta energy: -81.778
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -989.916287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.916287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.700940 (E_RNA)
where:
Base-Base interactions energy: -691.737
where: short stacking energy: -273.099
Base-Backbone interact. energy: 2.910
local terms energy: -304.874114
where:
bonds (distance) C4'-P energy: -64.559
bonds (distance) P-C4' energy: -52.842
flat angles C4'-P-C4' energy: -65.683
flat angles P-C4'-P energy: -48.519
tors. eta vs tors. theta energy: -73.272
Dist. restrs. and SS energy: 3.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -947.557237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.557237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.363984 (E_RNA)
where:
Base-Base interactions energy: -637.363
where: short stacking energy: -272.389
Base-Backbone interact. energy: -1.659
local terms energy: -309.342514
where:
bonds (distance) C4'-P energy: -70.535
bonds (distance) P-C4' energy: -60.561
flat angles C4'-P-C4' energy: -60.231
flat angles P-C4'-P energy: -50.552
tors. eta vs tors. theta energy: -67.463
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -906.528783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.528783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.186943 (E_RNA)
where:
Base-Base interactions energy: -629.672
where: short stacking energy: -274.929
Base-Backbone interact. energy: -1.352
local terms energy: -277.162638
where:
bonds (distance) C4'-P energy: -53.427
bonds (distance) P-C4' energy: -50.404
flat angles C4'-P-C4' energy: -69.442
flat angles P-C4'-P energy: -32.921
tors. eta vs tors. theta energy: -70.969
Dist. restrs. and SS energy: 1.658 (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: 6
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -884.574392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.574392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.760669 (E_RNA)
where:
Base-Base interactions energy: -614.265
where: short stacking energy: -268.488
Base-Backbone interact. energy: -0.925
local terms energy: -272.570605
where:
bonds (distance) C4'-P energy: -59.629
bonds (distance) P-C4' energy: -53.339
flat angles C4'-P-C4' energy: -57.598
flat angles P-C4'-P energy: -36.815
tors. eta vs tors. theta energy: -65.189
Dist. restrs. and SS energy: 3.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -873.073028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.073028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.843918 (E_RNA)
where:
Base-Base interactions energy: -606.404
where: short stacking energy: -243.894
Base-Backbone interact. energy: -0.594
local terms energy: -267.087635
where:
bonds (distance) C4'-P energy: -38.316
bonds (distance) P-C4' energy: -62.015
flat angles C4'-P-C4' energy: -68.606
flat angles P-C4'-P energy: -41.595
tors. eta vs tors. theta energy: -56.555
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -804.669422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.669422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.537216 (E_RNA)
where:
Base-Base interactions energy: -578.345
where: short stacking energy: -225.105
Base-Backbone interact. energy: -0.294
local terms energy: -228.897713
where:
bonds (distance) C4'-P energy: -48.715
bonds (distance) P-C4' energy: -41.529
flat angles C4'-P-C4' energy: -60.332
flat angles P-C4'-P energy: -30.955
tors. eta vs tors. theta energy: -47.367
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1184.306111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.306111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.897545 (E_RNA)
where:
Base-Base interactions energy: -819.253
where: short stacking energy: -354.851
Base-Backbone interact. energy: 0.621
local terms energy: -366.265250
where:
bonds (distance) C4'-P energy: -57.101
bonds (distance) P-C4' energy: -71.480
flat angles C4'-P-C4' energy: -81.936
flat angles P-C4'-P energy: -54.953
tors. eta vs tors. theta energy: -100.796
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1138.112307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.112307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.677974 (E_RNA)
where:
Base-Base interactions energy: -780.494
where: short stacking energy: -354.036
Base-Backbone interact. energy: -1.721
local terms energy: -356.463447
where:
bonds (distance) C4'-P energy: -59.506
bonds (distance) P-C4' energy: -64.855
flat angles C4'-P-C4' energy: -78.981
flat angles P-C4'-P energy: -51.745
tors. eta vs tors. theta energy: -101.376
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1075.789175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.789175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.045050 (E_RNA)
where:
Base-Base interactions energy: -720.631
where: short stacking energy: -303.888
Base-Backbone interact. energy: -2.117
local terms energy: -355.296626
where:
bonds (distance) C4'-P energy: -63.118
bonds (distance) P-C4' energy: -76.439
flat angles C4'-P-C4' energy: -78.348
flat angles P-C4'-P energy: -48.514
tors. eta vs tors. theta energy: -88.878
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: 4, replica: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1076.676961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.676961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.080999 (E_RNA)
where:
Base-Base interactions energy: -749.668
where: short stacking energy: -328.070
Base-Backbone interact. energy: -1.132
local terms energy: -326.280890
where:
bonds (distance) C4'-P energy: -61.150
bonds (distance) P-C4' energy: -60.745
flat angles C4'-P-C4' energy: -69.733
flat angles P-C4'-P energy: -51.765
tors. eta vs tors. theta energy: -82.888
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -933.133269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.133269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.250056 (E_RNA)
where:
Base-Base interactions energy: -651.862
where: short stacking energy: -268.662
Base-Backbone interact. energy: 3.742
local terms energy: -291.130253
where:
bonds (distance) C4'-P energy: -53.357
bonds (distance) P-C4' energy: -58.230
flat angles C4'-P-C4' energy: -69.703
flat angles P-C4'-P energy: -39.719
tors. eta vs tors. theta energy: -70.121
Dist. restrs. and SS energy: 6.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -933.352386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.352386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.937096 (E_RNA)
where:
Base-Base interactions energy: -647.750
where: short stacking energy: -269.039
Base-Backbone interact. energy: -1.887
local terms energy: -284.299414
where:
bonds (distance) C4'-P energy: -59.495
bonds (distance) P-C4' energy: -58.904
flat angles C4'-P-C4' energy: -61.321
flat angles P-C4'-P energy: -33.773
tors. eta vs tors. theta energy: -70.807
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -946.056654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.056654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.852634 (E_RNA)
where:
Base-Base interactions energy: -654.396
where: short stacking energy: -277.417
Base-Backbone interact. energy: -0.750
local terms energy: -291.706341
where:
bonds (distance) C4'-P energy: -61.141
bonds (distance) P-C4' energy: -53.478
flat angles C4'-P-C4' energy: -64.501
flat angles P-C4'-P energy: -42.652
tors. eta vs tors. theta energy: -69.934
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -874.115829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.115829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.235657 (E_RNA)
where:
Base-Base interactions energy: -615.673
where: short stacking energy: -273.891
Base-Backbone interact. energy: -1.874
local terms energy: -258.688713
where:
bonds (distance) C4'-P energy: -47.949
bonds (distance) P-C4' energy: -53.913
flat angles C4'-P-C4' energy: -60.926
flat angles P-C4'-P energy: -34.627
tors. eta vs tors. theta energy: -61.273
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: 9, replica: 4
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -852.656270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.656270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.334142 (E_RNA)
where:
Base-Base interactions energy: -597.335
where: short stacking energy: -252.372
Base-Backbone interact. energy: 0.373
local terms energy: -256.371721
where:
bonds (distance) C4'-P energy: -42.402
bonds (distance) P-C4' energy: -49.163
flat angles C4'-P-C4' energy: -59.014
flat angles P-C4'-P energy: -36.653
tors. eta vs tors. theta energy: -69.140
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -791.423920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.423920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.461476 (E_RNA)
where:
Base-Base interactions energy: -548.120
where: short stacking energy: -220.424
Base-Backbone interact. energy: -0.637
local terms energy: -244.704843
where:
bonds (distance) C4'-P energy: -56.031
bonds (distance) P-C4' energy: -39.121
flat angles C4'-P-C4' energy: -56.141
flat angles P-C4'-P energy: -37.730
tors. eta vs tors. theta energy: -55.682
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: 1, replica: 7
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1181.792858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.792858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.316484 (E_RNA)
where:
Base-Base interactions energy: -806.417
where: short stacking energy: -338.241
Base-Backbone interact. energy: -0.533
local terms energy: -375.367094
where:
bonds (distance) C4'-P energy: -76.714
bonds (distance) P-C4' energy: -69.826
flat angles C4'-P-C4' energy: -74.762
flat angles P-C4'-P energy: -53.831
tors. eta vs tors. theta energy: -100.234
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1135.738945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.738945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.319047 (E_RNA)
where:
Base-Base interactions energy: -798.933
where: short stacking energy: -353.192
Base-Backbone interact. energy: 0.545
local terms energy: -338.252600
where:
bonds (distance) C4'-P energy: -66.376
bonds (distance) P-C4' energy: -59.468
flat angles C4'-P-C4' energy: -66.304
flat angles P-C4'-P energy: -48.009
tors. eta vs tors. theta energy: -98.096
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1049.658965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.658965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.446707 (E_RNA)
where:
Base-Base interactions energy: -713.820
where: short stacking energy: -284.478
Base-Backbone interact. energy: -1.373
local terms energy: -338.253590
where:
bonds (distance) C4'-P energy: -70.877
bonds (distance) P-C4' energy: -65.195
flat angles C4'-P-C4' energy: -74.328
flat angles P-C4'-P energy: -50.900
tors. eta vs tors. theta energy: -76.953
Dist. restrs. and SS energy: 3.788 (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: 10
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1059.273095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.273095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.482066 (E_RNA)
where:
Base-Base interactions energy: -748.859
where: short stacking energy: -317.959
Base-Backbone interact. energy: -1.123
local terms energy: -309.500122
where:
bonds (distance) C4'-P energy: -63.919
bonds (distance) P-C4' energy: -55.155
flat angles C4'-P-C4' energy: -64.583
flat angles P-C4'-P energy: -41.936
tors. eta vs tors. theta energy: -83.907
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -931.937835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.937835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.795713 (E_RNA)
where:
Base-Base interactions energy: -649.638
where: short stacking energy: -274.062
Base-Backbone interact. energy: 0.046
local terms energy: -287.203300
where:
bonds (distance) C4'-P energy: -55.857
bonds (distance) P-C4' energy: -66.942
flat angles C4'-P-C4' energy: -52.644
flat angles P-C4'-P energy: -39.462
tors. eta vs tors. theta energy: -72.298
Dist. restrs. and SS energy: 4.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -970.675641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.675641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.157163 (E_RNA)
where:
Base-Base interactions energy: -681.771
where: short stacking energy: -287.807
Base-Backbone interact. energy: -1.059
local terms energy: -288.326987
where:
bonds (distance) C4'-P energy: -61.784
bonds (distance) P-C4' energy: -46.683
flat angles C4'-P-C4' energy: -60.393
flat angles P-C4'-P energy: -49.618
tors. eta vs tors. theta energy: -69.848
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -930.958737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.958737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.899636 (E_RNA)
where:
Base-Base interactions energy: -639.627
where: short stacking energy: -265.752
Base-Backbone interact. energy: -0.416
local terms energy: -291.856892
where:
bonds (distance) C4'-P energy: -54.709
bonds (distance) P-C4' energy: -65.923
flat angles C4'-P-C4' energy: -63.331
flat angles P-C4'-P energy: -40.698
tors. eta vs tors. theta energy: -67.196
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -839.818975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.818975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.537351 (E_RNA)
where:
Base-Base interactions energy: -598.708
where: short stacking energy: -220.498
Base-Backbone interact. energy: -1.241
local terms energy: -240.588671
where:
bonds (distance) C4'-P energy: -49.017
bonds (distance) P-C4' energy: -48.398
flat angles C4'-P-C4' energy: -56.876
flat angles P-C4'-P energy: -35.098
tors. eta vs tors. theta energy: -51.199
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -887.875616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.875616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.767887 (E_RNA)
where:
Base-Base interactions energy: -596.152
where: short stacking energy: -236.026
Base-Backbone interact. energy: -0.295
local terms energy: -292.430037
where:
bonds (distance) C4'-P energy: -60.800
bonds (distance) P-C4' energy: -64.052
flat angles C4'-P-C4' energy: -63.776
flat angles P-C4'-P energy: -37.047
tors. eta vs tors. theta energy: -66.755
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -795.341509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.341509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.500829 (E_RNA)
where:
Base-Base interactions energy: -542.640
where: short stacking energy: -239.842
Base-Backbone interact. energy: -1.168
local terms energy: -254.693007
where:
bonds (distance) C4'-P energy: -50.805
bonds (distance) P-C4' energy: -54.928
flat angles C4'-P-C4' energy: -49.072
flat angles P-C4'-P energy: -38.553
tors. eta vs tors. theta energy: -61.335
Dist. restrs. and SS energy: 3.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1148.391447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.391447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.787595 (E_RNA)
where:
Base-Base interactions energy: -792.649
where: short stacking energy: -342.593
Base-Backbone interact. energy: -1.259
local terms energy: -354.879928
where:
bonds (distance) C4'-P energy: -72.297
bonds (distance) P-C4' energy: -63.296
flat angles C4'-P-C4' energy: -72.028
flat angles P-C4'-P energy: -56.018
tors. eta vs tors. theta energy: -91.241
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1154.980557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.980557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.899328 (E_RNA)
where:
Base-Base interactions energy: -794.785
where: short stacking energy: -348.942
Base-Backbone interact. energy: -2.195
local terms energy: -358.918688
where:
bonds (distance) C4'-P energy: -68.303
bonds (distance) P-C4' energy: -65.040
flat angles C4'-P-C4' energy: -81.847
flat angles P-C4'-P energy: -51.148
tors. eta vs tors. theta energy: -92.582
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1112.284880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.284880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.570831 (E_RNA)
where:
Base-Base interactions energy: -768.785
where: short stacking energy: -321.340
Base-Backbone interact. energy: -1.388
local terms energy: -342.465919
where:
bonds (distance) C4'-P energy: -61.191
bonds (distance) P-C4' energy: -65.629
flat angles C4'-P-C4' energy: -73.611
flat angles P-C4'-P energy: -54.677
tors. eta vs tors. theta energy: -87.358
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1046.786714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.786714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.772233 (E_RNA)
where:
Base-Base interactions energy: -714.210
where: short stacking energy: -304.279
Base-Backbone interact. energy: 0.840
local terms energy: -336.402375
where:
bonds (distance) C4'-P energy: -66.996
bonds (distance) P-C4' energy: -64.151
flat angles C4'-P-C4' energy: -70.494
flat angles P-C4'-P energy: -49.269
tors. eta vs tors. theta energy: -85.493
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: 5, replica: 6
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -1000.600492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.600492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.483716 (E_RNA)
where:
Base-Base interactions energy: -674.970
where: short stacking energy: -292.819
Base-Backbone interact. energy: -0.858
local terms energy: -325.655642
where:
bonds (distance) C4'-P energy: -59.194
bonds (distance) P-C4' energy: -70.169
flat angles C4'-P-C4' energy: -62.731
flat angles P-C4'-P energy: -57.171
tors. eta vs tors. theta energy: -76.389
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: 6, replica: 3
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -880.215626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.215626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.003697 (E_RNA)
where:
Base-Base interactions energy: -620.556
where: short stacking energy: -268.090
Base-Backbone interact. energy: -1.015
local terms energy: -264.433177
where:
bonds (distance) C4'-P energy: -63.182
bonds (distance) P-C4' energy: -47.874
flat angles C4'-P-C4' energy: -61.952
flat angles P-C4'-P energy: -30.875
tors. eta vs tors. theta energy: -60.550
Dist. restrs. and SS energy: 5.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -959.838908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.838908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.339222 (E_RNA)
where:
Base-Base interactions energy: -683.769
where: short stacking energy: -279.793
Base-Backbone interact. energy: 0.363
local terms energy: -280.933265
where:
bonds (distance) C4'-P energy: -34.145
bonds (distance) P-C4' energy: -69.726
flat angles C4'-P-C4' energy: -76.587
flat angles P-C4'-P energy: -25.563
tors. eta vs tors. theta energy: -74.911
Dist. restrs. and SS energy: 4.500 (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: 32
Temperature: 1.250000
Total energy: -836.646759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.646759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.539538 (E_RNA)
where:
Base-Base interactions energy: -583.127
where: short stacking energy: -225.291
Base-Backbone interact. energy: 0.971
local terms energy: -256.461775
where:
bonds (distance) C4'-P energy: -56.591
bonds (distance) P-C4' energy: -55.911
flat angles C4'-P-C4' energy: -53.154
flat angles P-C4'-P energy: -39.628
tors. eta vs tors. theta energy: -51.178
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -873.044822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.044822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.309681 (E_RNA)
where:
Base-Base interactions energy: -622.270
where: short stacking energy: -243.606
Base-Backbone interact. energy: 0.574
local terms energy: -253.613860
where:
bonds (distance) C4'-P energy: -51.553
bonds (distance) P-C4' energy: -52.838
flat angles C4'-P-C4' energy: -61.924
flat angles P-C4'-P energy: -31.542
tors. eta vs tors. theta energy: -55.757
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -835.061812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.061812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.981732 (E_RNA)
where:
Base-Base interactions energy: -593.312
where: short stacking energy: -238.092
Base-Backbone interact. energy: 1.291
local terms energy: -244.960607
where:
bonds (distance) C4'-P energy: -46.377
bonds (distance) P-C4' energy: -59.865
flat angles C4'-P-C4' energy: -51.472
flat angles P-C4'-P energy: -44.706
tors. eta vs tors. theta energy: -42.541
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1166.238923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.238923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.369437 (E_RNA)
where:
Base-Base interactions energy: -815.190
where: short stacking energy: -361.533
Base-Backbone interact. energy: -1.479
local terms energy: -349.700943
where:
bonds (distance) C4'-P energy: -62.171
bonds (distance) P-C4' energy: -69.325
flat angles C4'-P-C4' energy: -70.853
flat angles P-C4'-P energy: -45.568
tors. eta vs tors. theta energy: -101.783
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1125.472931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.472931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.289089 (E_RNA)
where:
Base-Base interactions energy: -772.038
where: short stacking energy: -326.078
Base-Backbone interact. energy: -0.977
local terms energy: -353.274131
where:
bonds (distance) C4'-P energy: -68.215
bonds (distance) P-C4' energy: -68.976
flat angles C4'-P-C4' energy: -75.305
flat angles P-C4'-P energy: -52.715
tors. eta vs tors. theta energy: -88.063
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1113.087584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.087584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.545688 (E_RNA)
where:
Base-Base interactions energy: -764.212
where: short stacking energy: -330.507
Base-Backbone interact. energy: 1.577
local terms energy: -350.911105
where:
bonds (distance) C4'-P energy: -70.233
bonds (distance) P-C4' energy: -64.169
flat angles C4'-P-C4' energy: -73.176
flat angles P-C4'-P energy: -54.084
tors. eta vs tors. theta energy: -89.249
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1014.659736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.659736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.973581 (E_RNA)
where:
Base-Base interactions energy: -700.116
where: short stacking energy: -309.069
Base-Backbone interact. energy: -0.265
local terms energy: -314.592185
where:
bonds (distance) C4'-P energy: -61.548
bonds (distance) P-C4' energy: -61.593
flat angles C4'-P-C4' energy: -71.281
flat angles P-C4'-P energy: -38.530
tors. eta vs tors. theta energy: -81.641
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -994.924998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.924998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.340180 (E_RNA)
where:
Base-Base interactions energy: -680.099
where: short stacking energy: -286.168
Base-Backbone interact. energy: -0.653
local terms energy: -314.587642
where:
bonds (distance) C4'-P energy: -70.534
bonds (distance) P-C4' energy: -61.292
flat angles C4'-P-C4' energy: -73.123
flat angles P-C4'-P energy: -39.692
tors. eta vs tors. theta energy: -69.947
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -951.964882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.964882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.302822 (E_RNA)
where:
Base-Base interactions energy: -655.134
where: short stacking energy: -271.885
Base-Backbone interact. energy: -2.019
local terms energy: -297.150161
where:
bonds (distance) C4'-P energy: -51.787
bonds (distance) P-C4' energy: -58.390
flat angles C4'-P-C4' energy: -72.125
flat angles P-C4'-P energy: -42.754
tors. eta vs tors. theta energy: -72.093
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -816.115765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.115765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.537411 (E_RNA)
where:
Base-Base interactions energy: -553.798
where: short stacking energy: -234.498
Base-Backbone interact. energy: 0.843
local terms energy: -267.582432
where:
bonds (distance) C4'-P energy: -54.307
bonds (distance) P-C4' energy: -66.589
flat angles C4'-P-C4' energy: -63.893
flat angles P-C4'-P energy: -28.372
tors. eta vs tors. theta energy: -54.420
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: 8, replica: 4
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -844.625925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.625925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.093754 (E_RNA)
where:
Base-Base interactions energy: -597.605
where: short stacking energy: -251.830
Base-Backbone interact. energy: -0.464
local terms energy: -247.024689
where:
bonds (distance) C4'-P energy: -44.981
bonds (distance) P-C4' energy: -61.315
flat angles C4'-P-C4' energy: -52.086
flat angles P-C4'-P energy: -32.363
tors. eta vs tors. theta energy: -56.280
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -794.381164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.381164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.729666 (E_RNA)
where:
Base-Base interactions energy: -550.767
where: short stacking energy: -218.882
Base-Backbone interact. energy: -0.696
local terms energy: -245.266345
where:
bonds (distance) C4'-P energy: -53.266
bonds (distance) P-C4' energy: -56.329
flat angles C4'-P-C4' energy: -56.077
flat angles P-C4'-P energy: -36.618
tors. eta vs tors. theta energy: -42.976
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -795.570006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.570006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.520942 (E_RNA)
where:
Base-Base interactions energy: -579.282
where: short stacking energy: -235.210
Base-Backbone interact. energy: -2.706
local terms energy: -216.532595
where:
bonds (distance) C4'-P energy: -43.528
bonds (distance) P-C4' energy: -44.083
flat angles C4'-P-C4' energy: -51.001
flat angles P-C4'-P energy: -28.163
tors. eta vs tors. theta energy: -49.758
Dist. restrs. and SS energy: 2.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1181.530387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.530387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.753613 (E_RNA)
where:
Base-Base interactions energy: -809.950
where: short stacking energy: -360.469
Base-Backbone interact. energy: -1.529
local terms energy: -370.944030
where:
bonds (distance) C4'-P energy: -68.275
bonds (distance) P-C4' energy: -60.557
flat angles C4'-P-C4' energy: -81.647
flat angles P-C4'-P energy: -54.669
tors. eta vs tors. theta energy: -105.796
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1146.137751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.137751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.138339 (E_RNA)
where:
Base-Base interactions energy: -801.348
where: short stacking energy: -339.273
Base-Backbone interact. energy: -1.370
local terms energy: -344.420552
where:
bonds (distance) C4'-P energy: -61.016
bonds (distance) P-C4' energy: -66.285
flat angles C4'-P-C4' energy: -71.256
flat angles P-C4'-P energy: -51.470
tors. eta vs tors. theta energy: -94.393
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1124.026400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.026400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.683184 (E_RNA)
where:
Base-Base interactions energy: -781.578
where: short stacking energy: -332.196
Base-Backbone interact. energy: -0.852
local terms energy: -342.253419
where:
bonds (distance) C4'-P energy: -64.132
bonds (distance) P-C4' energy: -67.836
flat angles C4'-P-C4' energy: -69.003
flat angles P-C4'-P energy: -46.968
tors. eta vs tors. theta energy: -94.313
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1047.595294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.595294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.007535 (E_RNA)
where:
Base-Base interactions energy: -712.711
where: short stacking energy: -304.642
Base-Backbone interact. energy: -1.053
local terms energy: -334.243375
where:
bonds (distance) C4'-P energy: -69.965
bonds (distance) P-C4' energy: -69.808
flat angles C4'-P-C4' energy: -70.819
flat angles P-C4'-P energy: -46.310
tors. eta vs tors. theta energy: -77.342
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -1007.139006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.139006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.683739 (E_RNA)
where:
Base-Base interactions energy: -686.774
where: short stacking energy: -297.062
Base-Backbone interact. energy: -0.840
local terms energy: -320.070535
where:
bonds (distance) C4'-P energy: -58.177
bonds (distance) P-C4' energy: -69.040
flat angles C4'-P-C4' energy: -68.187
flat angles P-C4'-P energy: -45.303
tors. eta vs tors. theta energy: -79.364
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -970.901539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.901539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.680901 (E_RNA)
where:
Base-Base interactions energy: -659.286
where: short stacking energy: -291.681
Base-Backbone interact. energy: -0.958
local terms energy: -313.437211
where:
bonds (distance) C4'-P energy: -58.191
bonds (distance) P-C4' energy: -63.891
flat angles C4'-P-C4' energy: -70.259
flat angles P-C4'-P energy: -47.162
tors. eta vs tors. theta energy: -73.934
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: 7, replica: 4
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -868.453365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.453365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.995799 (E_RNA)
where:
Base-Base interactions energy: -603.475
where: short stacking energy: -254.510
Base-Backbone interact. energy: -0.837
local terms energy: -269.683326
where:
bonds (distance) C4'-P energy: -53.004
bonds (distance) P-C4' energy: -55.532
flat angles C4'-P-C4' energy: -60.495
flat angles P-C4'-P energy: -38.902
tors. eta vs tors. theta energy: -61.751
Dist. restrs. and SS energy: 5.542 (S_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: 34
Temperature: 1.250000
Total energy: -826.068153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.068153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.536684 (E_RNA)
where:
Base-Base interactions energy: -566.258
where: short stacking energy: -243.898
Base-Backbone interact. energy: -0.865
local terms energy: -266.413774
where:
bonds (distance) C4'-P energy: -52.065
bonds (distance) P-C4' energy: -52.669
flat angles C4'-P-C4' energy: -67.202
flat angles P-C4'-P energy: -42.412
tors. eta vs tors. theta energy: -52.066
Dist. restrs. and SS energy: 7.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -785.404629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.404629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.226854 (E_RNA)
where:
Base-Base interactions energy: -537.076
where: short stacking energy: -225.822
Base-Backbone interact. energy: -0.568
local terms energy: -251.582113
where:
bonds (distance) C4'-P energy: -37.564
bonds (distance) P-C4' energy: -54.386
flat angles C4'-P-C4' energy: -67.424
flat angles P-C4'-P energy: -43.158
tors. eta vs tors. theta energy: -49.051
Dist. restrs. and SS energy: 3.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -813.603198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.603198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.131695 (E_RNA)
where:
Base-Base interactions energy: -558.876
where: short stacking energy: -218.643
Base-Backbone interact. energy: 5.841
local terms energy: -263.096467
where:
bonds (distance) C4'-P energy: -51.725
bonds (distance) P-C4' energy: -67.631
flat angles C4'-P-C4' energy: -62.512
flat angles P-C4'-P energy: -32.360
tors. eta vs tors. theta energy: -48.868
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1136.005469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.005469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.638587 (E_RNA)
where:
Base-Base interactions energy: -778.826
where: short stacking energy: -344.499
Base-Backbone interact. energy: -1.614
local terms energy: -356.198870
where:
bonds (distance) C4'-P energy: -66.416
bonds (distance) P-C4' energy: -64.930
flat angles C4'-P-C4' energy: -78.013
flat angles P-C4'-P energy: -43.906
tors. eta vs tors. theta energy: -102.934
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1137.151649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.151649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.690714 (E_RNA)
where:
Base-Base interactions energy: -776.124
where: short stacking energy: -335.238
Base-Backbone interact. energy: -0.411
local terms energy: -361.155572
where:
bonds (distance) C4'-P energy: -61.895
bonds (distance) P-C4' energy: -71.525
flat angles C4'-P-C4' energy: -75.510
flat angles P-C4'-P energy: -48.755
tors. eta vs tors. theta energy: -103.471
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1151.065921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.065921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.493868 (E_RNA)
where:
Base-Base interactions energy: -795.464
where: short stacking energy: -330.065
Base-Backbone interact. energy: -2.305
local terms energy: -353.725163
where:
bonds (distance) C4'-P energy: -58.631
bonds (distance) P-C4' energy: -63.637
flat angles C4'-P-C4' energy: -77.141
flat angles P-C4'-P energy: -57.888
tors. eta vs tors. theta energy: -96.428
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1062.884132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.884132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.503513 (E_RNA)
where:
Base-Base interactions energy: -729.685
where: short stacking energy: -316.653
Base-Backbone interact. energy: -1.515
local terms energy: -332.303267
where:
bonds (distance) C4'-P energy: -56.957
bonds (distance) P-C4' energy: -63.092
flat angles C4'-P-C4' energy: -65.938
flat angles P-C4'-P energy: -57.530
tors. eta vs tors. theta energy: -88.785
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1000.450660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.450660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.712716 (E_RNA)
where:
Base-Base interactions energy: -708.559
where: short stacking energy: -289.622
Base-Backbone interact. energy: -0.408
local terms energy: -291.746576
where:
bonds (distance) C4'-P energy: -55.528
bonds (distance) P-C4' energy: -50.039
flat angles C4'-P-C4' energy: -67.808
flat angles P-C4'-P energy: -43.293
tors. eta vs tors. theta energy: -75.078
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -985.479951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.479951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.882378 (E_RNA)
where:
Base-Base interactions energy: -686.897
where: short stacking energy: -299.984
Base-Backbone interact. energy: -0.006
local terms energy: -300.979578
where:
bonds (distance) C4'-P energy: -47.681
bonds (distance) P-C4' energy: -55.262
flat angles C4'-P-C4' energy: -64.698
flat angles P-C4'-P energy: -46.045
tors. eta vs tors. theta energy: -87.294
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: 7, replica: 4
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -877.260733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.260733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.992623 (E_RNA)
where:
Base-Base interactions energy: -587.354
where: short stacking energy: -259.819
Base-Backbone interact. energy: 2.078
local terms energy: -293.716071
where:
bonds (distance) C4'-P energy: -52.078
bonds (distance) P-C4' energy: -63.771
flat angles C4'-P-C4' energy: -68.911
flat angles P-C4'-P energy: -51.292
tors. eta vs tors. theta energy: -57.664
Dist. restrs. and SS energy: 1.732 (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: 5
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -833.468272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.468272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.547418 (E_RNA)
where:
Base-Base interactions energy: -563.345
where: short stacking energy: -213.457
Base-Backbone interact. energy: 4.460
local terms energy: -279.662417
where:
bonds (distance) C4'-P energy: -57.596
bonds (distance) P-C4' energy: -48.291
flat angles C4'-P-C4' energy: -70.680
flat angles P-C4'-P energy: -55.356
tors. eta vs tors. theta energy: -47.739
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: 9, replica: 3
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -781.864818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.864818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.316362 (E_RNA)
where:
Base-Base interactions energy: -537.741
where: short stacking energy: -218.276
Base-Backbone interact. energy: -1.155
local terms energy: -246.420710
where:
bonds (distance) C4'-P energy: -58.101
bonds (distance) P-C4' energy: -36.046
flat angles C4'-P-C4' energy: -67.707
flat angles P-C4'-P energy: -26.157
tors. eta vs tors. theta energy: -58.410
Dist. restrs. and SS energy: 3.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -790.769255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.769255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.507445 (E_RNA)
where:
Base-Base interactions energy: -557.274
where: short stacking energy: -230.992
Base-Backbone interact. energy: -1.921
local terms energy: -234.312130
where:
bonds (distance) C4'-P energy: -51.931
bonds (distance) P-C4' energy: -54.416
flat angles C4'-P-C4' energy: -52.522
flat angles P-C4'-P energy: -30.693
tors. eta vs tors. theta energy: -44.751
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: 1, replica: 7
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1173.138092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.138092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.149152 (E_RNA)
where:
Base-Base interactions energy: -823.446
where: short stacking energy: -357.682
Base-Backbone interact. energy: 5.216
local terms energy: -356.918986
where:
bonds (distance) C4'-P energy: -67.609
bonds (distance) P-C4' energy: -67.741
flat angles C4'-P-C4' energy: -75.909
flat angles P-C4'-P energy: -49.151
tors. eta vs tors. theta energy: -96.510
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1146.637403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.637403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.533912 (E_RNA)
where:
Base-Base interactions energy: -802.914
where: short stacking energy: -336.483
Base-Backbone interact. energy: -0.947
local terms energy: -343.672372
where:
bonds (distance) C4'-P energy: -62.331
bonds (distance) P-C4' energy: -62.011
flat angles C4'-P-C4' energy: -68.522
flat angles P-C4'-P energy: -54.456
tors. eta vs tors. theta energy: -96.352
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1142.459486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.459486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.014353 (E_RNA)
where:
Base-Base interactions energy: -806.311
where: short stacking energy: -340.768
Base-Backbone interact. energy: -1.844
local terms energy: -334.859866
where:
bonds (distance) C4'-P energy: -47.303
bonds (distance) P-C4' energy: -65.902
flat angles C4'-P-C4' energy: -78.927
flat angles P-C4'-P energy: -42.771
tors. eta vs tors. theta energy: -99.956
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1044.384443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.384443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.637347 (E_RNA)
where:
Base-Base interactions energy: -749.463
where: short stacking energy: -309.277
Base-Backbone interact. energy: -0.310
local terms energy: -295.698105
where:
bonds (distance) C4'-P energy: -58.675
bonds (distance) P-C4' energy: -52.503
flat angles C4'-P-C4' energy: -70.674
flat angles P-C4'-P energy: -41.184
tors. eta vs tors. theta energy: -72.662
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -976.632105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.632105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.207283 (E_RNA)
where:
Base-Base interactions energy: -668.432
where: short stacking energy: -287.366
Base-Backbone interact. energy: -0.774
local terms energy: -308.000801
where:
bonds (distance) C4'-P energy: -57.748
bonds (distance) P-C4' energy: -70.703
flat angles C4'-P-C4' energy: -64.140
flat angles P-C4'-P energy: -49.831
tors. eta vs tors. theta energy: -65.579
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -1001.768071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.768071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.734075 (E_RNA)
where:
Base-Base interactions energy: -700.602
where: short stacking energy: -288.271
Base-Backbone interact. energy: -0.892
local terms energy: -301.239865
where:
bonds (distance) C4'-P energy: -53.290
bonds (distance) P-C4' energy: -59.482
flat angles C4'-P-C4' energy: -68.171
flat angles P-C4'-P energy: -48.593
tors. eta vs tors. theta energy: -71.703
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -907.926900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.926900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.090375 (E_RNA)
where:
Base-Base interactions energy: -623.209
where: short stacking energy: -272.432
Base-Backbone interact. energy: -1.567
local terms energy: -285.314688
where:
bonds (distance) C4'-P energy: -61.142
bonds (distance) P-C4' energy: -63.182
flat angles C4'-P-C4' energy: -62.526
flat angles P-C4'-P energy: -32.921
tors. eta vs tors. theta energy: -65.543
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: 5
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -856.484620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.484620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.650794 (E_RNA)
where:
Base-Base interactions energy: -590.857
where: short stacking energy: -240.296
Base-Backbone interact. energy: -1.710
local terms energy: -272.083528
where:
bonds (distance) C4'-P energy: -51.287
bonds (distance) P-C4' energy: -57.523
flat angles C4'-P-C4' energy: -50.918
flat angles P-C4'-P energy: -47.978
tors. eta vs tors. theta energy: -64.377
Dist. restrs. and SS energy: 8.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -814.979854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.979854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.507946 (E_RNA)
where:
Base-Base interactions energy: -561.037
where: short stacking energy: -235.763
Base-Backbone interact. energy: 1.725
local terms energy: -258.196112
where:
bonds (distance) C4'-P energy: -51.926
bonds (distance) P-C4' energy: -53.719
flat angles C4'-P-C4' energy: -64.535
flat angles P-C4'-P energy: -32.228
tors. eta vs tors. theta energy: -55.788
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -777.919965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.919965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.532560 (E_RNA)
where:
Base-Base interactions energy: -523.666
where: short stacking energy: -207.751
Base-Backbone interact. energy: 2.078
local terms energy: -262.944327
where:
bonds (distance) C4'-P energy: -50.453
bonds (distance) P-C4' energy: -51.350
flat angles C4'-P-C4' energy: -56.489
flat angles P-C4'-P energy: -58.081
tors. eta vs tors. theta energy: -46.572
Dist. restrs. and SS energy: 6.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1157.592729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.592729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.536450 (E_RNA)
where:
Base-Base interactions energy: -788.442
where: short stacking energy: -361.083
Base-Backbone interact. energy: -1.292
local terms energy: -369.061246
where:
bonds (distance) C4'-P energy: -70.065
bonds (distance) P-C4' energy: -69.926
flat angles C4'-P-C4' energy: -77.028
flat angles P-C4'-P energy: -54.909
tors. eta vs tors. theta energy: -97.133
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1160.011016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.011016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.632703 (E_RNA)
where:
Base-Base interactions energy: -813.300
where: short stacking energy: -357.603
Base-Backbone interact. energy: -1.044
local terms energy: -346.288531
where:
bonds (distance) C4'-P energy: -60.812
bonds (distance) P-C4' energy: -63.907
flat angles C4'-P-C4' energy: -70.075
flat angles P-C4'-P energy: -51.482
tors. eta vs tors. theta energy: -100.013
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1109.427014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.427014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.815715 (E_RNA)
where:
Base-Base interactions energy: -770.477
where: short stacking energy: -314.744
Base-Backbone interact. energy: -1.418
local terms energy: -337.920752
where:
bonds (distance) C4'-P energy: -66.133
bonds (distance) P-C4' energy: -65.191
flat angles C4'-P-C4' energy: -71.213
flat angles P-C4'-P energy: -44.555
tors. eta vs tors. theta energy: -90.829
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1064.677734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.677734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.215834 (E_RNA)
where:
Base-Base interactions energy: -720.032
where: short stacking energy: -316.104
Base-Backbone interact. energy: 0.378
local terms energy: -345.561661
where:
bonds (distance) C4'-P energy: -73.624
bonds (distance) P-C4' energy: -67.243
flat angles C4'-P-C4' energy: -74.679
flat angles P-C4'-P energy: -53.252
tors. eta vs tors. theta energy: -76.764
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1024.667094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.667094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.481314 (E_RNA)
where:
Base-Base interactions energy: -709.798
where: short stacking energy: -293.007
Base-Backbone interact. energy: -0.606
local terms energy: -315.077046
where:
bonds (distance) C4'-P energy: -58.396
bonds (distance) P-C4' energy: -70.774
flat angles C4'-P-C4' energy: -65.365
flat angles P-C4'-P energy: -45.070
tors. eta vs tors. theta energy: -75.473
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -979.857054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.857054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.320919 (E_RNA)
where:
Base-Base interactions energy: -666.433
where: short stacking energy: -288.370
Base-Backbone interact. energy: 5.311
local terms energy: -319.199064
where:
bonds (distance) C4'-P energy: -65.253
bonds (distance) P-C4' energy: -60.692
flat angles C4'-P-C4' energy: -70.202
flat angles P-C4'-P energy: -44.731
tors. eta vs tors. theta energy: -78.322
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -909.839358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.839358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.842515 (E_RNA)
where:
Base-Base interactions energy: -597.271
where: short stacking energy: -250.156
Base-Backbone interact. energy: 0.356
local terms energy: -314.927833
where:
bonds (distance) C4'-P energy: -60.363
bonds (distance) P-C4' energy: -69.578
flat angles C4'-P-C4' energy: -66.699
flat angles P-C4'-P energy: -45.257
tors. eta vs tors. theta energy: -73.031
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -855.367328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.367328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.914969 (E_RNA)
where:
Base-Base interactions energy: -592.775
where: short stacking energy: -228.326
Base-Backbone interact. energy: -2.512
local terms energy: -264.627514
where:
bonds (distance) C4'-P energy: -44.531
bonds (distance) P-C4' energy: -57.375
flat angles C4'-P-C4' energy: -56.532
flat angles P-C4'-P energy: -44.724
tors. eta vs tors. theta energy: -61.465
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -823.924584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.924584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.584715 (E_RNA)
where:
Base-Base interactions energy: -590.627
where: short stacking energy: -235.660
Base-Backbone interact. energy: -0.715
local terms energy: -233.242916
where:
bonds (distance) C4'-P energy: -43.416
bonds (distance) P-C4' energy: -53.441
flat angles C4'-P-C4' energy: -49.333
flat angles P-C4'-P energy: -34.758
tors. eta vs tors. theta energy: -52.295
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -780.581214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.581214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.714582 (E_RNA)
where:
Base-Base interactions energy: -535.353
where: short stacking energy: -225.655
Base-Backbone interact. energy: 5.412
local terms energy: -254.773935
where:
bonds (distance) C4'-P energy: -41.621
bonds (distance) P-C4' energy: -61.031
flat angles C4'-P-C4' energy: -60.355
flat angles P-C4'-P energy: -37.102
tors. eta vs tors. theta energy: -54.664
Dist. restrs. and SS energy: 4.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1188.186119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.186119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.579300 (E_RNA)
where:
Base-Base interactions energy: -827.691
where: short stacking energy: -362.197
Base-Backbone interact. energy: 0.239
local terms energy: -361.127139
where:
bonds (distance) C4'-P energy: -60.133
bonds (distance) P-C4' energy: -67.318
flat angles C4'-P-C4' energy: -73.278
flat angles P-C4'-P energy: -52.833
tors. eta vs tors. theta energy: -107.565
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1153.785322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.785322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.285546 (E_RNA)
where:
Base-Base interactions energy: -790.739
where: short stacking energy: -336.113
Base-Backbone interact. energy: -0.811
local terms energy: -363.113405
where:
bonds (distance) C4'-P energy: -58.148
bonds (distance) P-C4' energy: -70.024
flat angles C4'-P-C4' energy: -80.228
flat angles P-C4'-P energy: -63.321
tors. eta vs tors. theta energy: -91.393
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1106.668182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.668182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.155601 (E_RNA)
where:
Base-Base interactions energy: -765.591
where: short stacking energy: -334.689
Base-Backbone interact. energy: -1.027
local terms energy: -340.537722
where:
bonds (distance) C4'-P energy: -70.194
bonds (distance) P-C4' energy: -56.226
flat angles C4'-P-C4' energy: -74.844
flat angles P-C4'-P energy: -45.117
tors. eta vs tors. theta energy: -94.157
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1042.256559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.256559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.728055 (E_RNA)
where:
Base-Base interactions energy: -711.922
where: short stacking energy: -309.506
Base-Backbone interact. energy: -0.199
local terms energy: -330.607514
where:
bonds (distance) C4'-P energy: -53.744
bonds (distance) P-C4' energy: -63.850
flat angles C4'-P-C4' energy: -69.663
flat angles P-C4'-P energy: -54.198
tors. eta vs tors. theta energy: -89.152
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -982.065631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.065631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.890103 (E_RNA)
where:
Base-Base interactions energy: -659.627
where: short stacking energy: -292.260
Base-Backbone interact. energy: 2.831
local terms energy: -326.094211
where:
bonds (distance) C4'-P energy: -60.589
bonds (distance) P-C4' energy: -65.775
flat angles C4'-P-C4' energy: -74.321
flat angles P-C4'-P energy: -47.725
tors. eta vs tors. theta energy: -77.685
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -1025.399255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.399255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.948004 (E_RNA)
where:
Base-Base interactions energy: -716.133
where: short stacking energy: -309.569
Base-Backbone interact. energy: -0.143
local terms energy: -309.672268
where:
bonds (distance) C4'-P energy: -58.877
bonds (distance) P-C4' energy: -65.821
flat angles C4'-P-C4' energy: -70.319
flat angles P-C4'-P energy: -34.223
tors. eta vs tors. theta energy: -80.433
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -885.183516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.183516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.394695 (E_RNA)
where:
Base-Base interactions energy: -623.009
where: short stacking energy: -264.276
Base-Backbone interact. energy: 5.239
local terms energy: -270.625195
where:
bonds (distance) C4'-P energy: -60.768
bonds (distance) P-C4' energy: -38.726
flat angles C4'-P-C4' energy: -68.670
flat angles P-C4'-P energy: -35.844
tors. eta vs tors. theta energy: -66.617
Dist. restrs. and SS energy: 3.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -885.554585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.554585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.515280 (E_RNA)
where:
Base-Base interactions energy: -599.511
where: short stacking energy: -247.039
Base-Backbone interact. energy: -0.733
local terms energy: -287.270917
where:
bonds (distance) C4'-P energy: -66.302
bonds (distance) P-C4' energy: -48.856
flat angles C4'-P-C4' energy: -70.041
flat angles P-C4'-P energy: -37.929
tors. eta vs tors. theta energy: -64.144
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: 9, replica: 8
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -829.328213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.328213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.869856 (E_RNA)
where:
Base-Base interactions energy: -592.497
where: short stacking energy: -228.255
Base-Backbone interact. energy: -0.802
local terms energy: -240.427967
where:
bonds (distance) C4'-P energy: -45.651
bonds (distance) P-C4' energy: -53.379
flat angles C4'-P-C4' energy: -57.495
flat angles P-C4'-P energy: -37.027
tors. eta vs tors. theta energy: -46.875
Dist. restrs. and SS energy: 3.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -825.122451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.122451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.594961 (E_RNA)
where:
Base-Base interactions energy: -561.645
where: short stacking energy: -209.946
Base-Backbone interact. energy: 3.293
local terms energy: -268.243740
where:
bonds (distance) C4'-P energy: -65.411
bonds (distance) P-C4' energy: -58.669
flat angles C4'-P-C4' energy: -66.457
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -57.858
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1172.796921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.796921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.254840 (E_RNA)
where:
Base-Base interactions energy: -815.249
where: short stacking energy: -370.210
Base-Backbone interact. energy: -0.320
local terms energy: -357.686376
where:
bonds (distance) C4'-P energy: -72.031
bonds (distance) P-C4' energy: -57.082
flat angles C4'-P-C4' energy: -78.332
flat angles P-C4'-P energy: -52.702
tors. eta vs tors. theta energy: -97.539
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1116.868344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.868344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.663301 (E_RNA)
where:
Base-Base interactions energy: -758.277
where: short stacking energy: -320.967
Base-Backbone interact. energy: 0.889
local terms energy: -360.275764
where:
bonds (distance) C4'-P energy: -68.568
bonds (distance) P-C4' energy: -78.757
flat angles C4'-P-C4' energy: -78.914
flat angles P-C4'-P energy: -34.816
tors. eta vs tors. theta energy: -99.221
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1139.991502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.991502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.490172 (E_RNA)
where:
Base-Base interactions energy: -798.485
where: short stacking energy: -331.553
Base-Backbone interact. energy: 0.363
local terms energy: -342.367284
where:
bonds (distance) C4'-P energy: -59.171
bonds (distance) P-C4' energy: -67.545
flat angles C4'-P-C4' energy: -68.208
flat angles P-C4'-P energy: -52.819
tors. eta vs tors. theta energy: -94.624
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1046.154884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.154884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.770752 (E_RNA)
where:
Base-Base interactions energy: -707.174
where: short stacking energy: -300.972
Base-Backbone interact. energy: -0.450
local terms energy: -339.146741
where:
bonds (distance) C4'-P energy: -66.973
bonds (distance) P-C4' energy: -65.831
flat angles C4'-P-C4' energy: -69.839
flat angles P-C4'-P energy: -51.892
tors. eta vs tors. theta energy: -84.611
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1008.500464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.500464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.328267 (E_RNA)
where:
Base-Base interactions energy: -678.448
where: short stacking energy: -315.480
Base-Backbone interact. energy: -1.783
local terms energy: -329.096605
where:
bonds (distance) C4'-P energy: -60.250
bonds (distance) P-C4' energy: -73.661
flat angles C4'-P-C4' energy: -69.938
flat angles P-C4'-P energy: -45.328
tors. eta vs tors. theta energy: -79.919
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -995.478107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.478107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.069276 (E_RNA)
where:
Base-Base interactions energy: -717.327
where: short stacking energy: -294.646
Base-Backbone interact. energy: -1.369
local terms energy: -277.372827
where:
bonds (distance) C4'-P energy: -49.791
bonds (distance) P-C4' energy: -54.181
flat angles C4'-P-C4' energy: -54.821
flat angles P-C4'-P energy: -48.487
tors. eta vs tors. theta energy: -70.094
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -896.878477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.878477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.412265 (E_RNA)
where:
Base-Base interactions energy: -634.999
where: short stacking energy: -274.087
Base-Backbone interact. energy: -1.242
local terms energy: -263.171439
where:
bonds (distance) C4'-P energy: -53.713
bonds (distance) P-C4' energy: -50.814
flat angles C4'-P-C4' energy: -53.917
flat angles P-C4'-P energy: -42.030
tors. eta vs tors. theta energy: -62.698
Dist. restrs. and SS energy: 2.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -866.360546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.360546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.272705 (E_RNA)
where:
Base-Base interactions energy: -581.416
where: short stacking energy: -244.012
Base-Backbone interact. energy: 1.170
local terms energy: -292.026708
where:
bonds (distance) C4'-P energy: -63.351
bonds (distance) P-C4' energy: -64.774
flat angles C4'-P-C4' energy: -60.053
flat angles P-C4'-P energy: -33.967
tors. eta vs tors. theta energy: -69.882
Dist. restrs. and SS energy: 5.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -842.979503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.979503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.070963 (E_RNA)
where:
Base-Base interactions energy: -581.592
where: short stacking energy: -234.360
Base-Backbone interact. energy: 3.988
local terms energy: -266.466452
where:
bonds (distance) C4'-P energy: -39.491
bonds (distance) P-C4' energy: -59.637
flat angles C4'-P-C4' energy: -70.323
flat angles P-C4'-P energy: -39.708
tors. eta vs tors. theta energy: -57.307
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: 10, replica: 3
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -819.248179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.248179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.036564 (E_RNA)
where:
Base-Base interactions energy: -567.557
where: short stacking energy: -219.422
Base-Backbone interact. energy: -0.588
local terms energy: -252.891598
where:
bonds (distance) C4'-P energy: -54.735
bonds (distance) P-C4' energy: -51.583
flat angles C4'-P-C4' energy: -59.508
flat angles P-C4'-P energy: -42.712
tors. eta vs tors. theta energy: -44.354
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1164.370467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.370467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.049924 (E_RNA)
where:
Base-Base interactions energy: -808.105
where: short stacking energy: -346.266
Base-Backbone interact. energy: -0.331
local terms energy: -356.613887
where:
bonds (distance) C4'-P energy: -66.655
bonds (distance) P-C4' energy: -70.242
flat angles C4'-P-C4' energy: -75.566
flat angles P-C4'-P energy: -53.708
tors. eta vs tors. theta energy: -90.442
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1129.347600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.347600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.899260 (E_RNA)
where:
Base-Base interactions energy: -784.615
where: short stacking energy: -331.410
Base-Backbone interact. energy: -0.506
local terms energy: -345.438928
where:
bonds (distance) C4'-P energy: -58.627
bonds (distance) P-C4' energy: -72.958
flat angles C4'-P-C4' energy: -76.202
flat angles P-C4'-P energy: -48.142
tors. eta vs tors. theta energy: -89.510
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1142.654926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.654926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.603692 (E_RNA)
where:
Base-Base interactions energy: -792.678
where: short stacking energy: -323.506
Base-Backbone interact. energy: 0.762
local terms energy: -351.687514
where:
bonds (distance) C4'-P energy: -65.461
bonds (distance) P-C4' energy: -60.619
flat angles C4'-P-C4' energy: -75.174
flat angles P-C4'-P energy: -55.466
tors. eta vs tors. theta energy: -94.968
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -999.337094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.337094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.273858 (E_RNA)
where:
Base-Base interactions energy: -684.340
where: short stacking energy: -295.684
Base-Backbone interact. energy: -1.364
local terms energy: -314.570537
where:
bonds (distance) C4'-P energy: -55.684
bonds (distance) P-C4' energy: -66.692
flat angles C4'-P-C4' energy: -75.549
flat angles P-C4'-P energy: -35.932
tors. eta vs tors. theta energy: -80.713
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1049.630294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.630294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.993709 (E_RNA)
where:
Base-Base interactions energy: -743.452
where: short stacking energy: -303.535
Base-Backbone interact. energy: 0.419
local terms energy: -306.960489
where:
bonds (distance) C4'-P energy: -49.647
bonds (distance) P-C4' energy: -59.211
flat angles C4'-P-C4' energy: -71.539
flat angles P-C4'-P energy: -45.880
tors. eta vs tors. theta energy: -80.683
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -967.335737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.335737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.018015 (E_RNA)
where:
Base-Base interactions energy: -677.170
where: short stacking energy: -293.218
Base-Backbone interact. energy: -0.587
local terms energy: -290.261148
where:
bonds (distance) C4'-P energy: -48.388
bonds (distance) P-C4' energy: -64.689
flat angles C4'-P-C4' energy: -64.832
flat angles P-C4'-P energy: -41.059
tors. eta vs tors. theta energy: -71.294
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -908.145439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.145439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.964616 (E_RNA)
where:
Base-Base interactions energy: -626.799
where: short stacking energy: -257.352
Base-Backbone interact. energy: -1.762
local terms energy: -281.402969
where:
bonds (distance) C4'-P energy: -52.394
bonds (distance) P-C4' energy: -58.751
flat angles C4'-P-C4' energy: -65.593
flat angles P-C4'-P energy: -43.184
tors. eta vs tors. theta energy: -61.482
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: 8, replica: 4
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -882.852419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.852419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.793610 (E_RNA)
where:
Base-Base interactions energy: -617.358
where: short stacking energy: -264.820
Base-Backbone interact. energy: 1.275
local terms energy: -273.710978
where:
bonds (distance) C4'-P energy: -53.913
bonds (distance) P-C4' energy: -61.440
flat angles C4'-P-C4' energy: -64.330
flat angles P-C4'-P energy: -40.071
tors. eta vs tors. theta energy: -53.957
Dist. restrs. and SS energy: 6.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -834.438942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.438942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.911603 (E_RNA)
where:
Base-Base interactions energy: -602.431
where: short stacking energy: -250.011
Base-Backbone interact. energy: 2.224
local terms energy: -235.705146
where:
bonds (distance) C4'-P energy: -40.246
bonds (distance) P-C4' energy: -51.486
flat angles C4'-P-C4' energy: -53.616
flat angles P-C4'-P energy: -40.895
tors. eta vs tors. theta energy: -49.462
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -787.943324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.943324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.402079 (E_RNA)
where:
Base-Base interactions energy: -554.443
where: short stacking energy: -232.877
Base-Backbone interact. energy: -0.585
local terms energy: -238.374072
where:
bonds (distance) C4'-P energy: -42.203
bonds (distance) P-C4' energy: -53.205
flat angles C4'-P-C4' energy: -63.154
flat angles P-C4'-P energy: -30.746
tors. eta vs tors. theta energy: -49.066
Dist. restrs. and SS energy: 5.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1166.522442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.522442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.457004 (E_RNA)
where:
Base-Base interactions energy: -814.026
where: short stacking energy: -362.602
Base-Backbone interact. energy: -1.538
local terms energy: -351.892712
where:
bonds (distance) C4'-P energy: -62.182
bonds (distance) P-C4' energy: -67.364
flat angles C4'-P-C4' energy: -69.769
flat angles P-C4'-P energy: -55.024
tors. eta vs tors. theta energy: -97.553
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1142.587458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.587458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.175426 (E_RNA)
where:
Base-Base interactions energy: -793.154
where: short stacking energy: -342.547
Base-Backbone interact. energy: -1.468
local terms energy: -348.553271
where:
bonds (distance) C4'-P energy: -57.125
bonds (distance) P-C4' energy: -70.799
flat angles C4'-P-C4' energy: -73.458
flat angles P-C4'-P energy: -57.536
tors. eta vs tors. theta energy: -89.635
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1106.539928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.539928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.689303 (E_RNA)
where:
Base-Base interactions energy: -768.764
where: short stacking energy: -325.810
Base-Backbone interact. energy: -3.248
local terms energy: -335.677453
where:
bonds (distance) C4'-P energy: -60.251
bonds (distance) P-C4' energy: -60.132
flat angles C4'-P-C4' energy: -68.360
flat angles P-C4'-P energy: -55.268
tors. eta vs tors. theta energy: -91.667
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1083.191075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.191075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.824563 (E_RNA)
where:
Base-Base interactions energy: -765.039
where: short stacking energy: -319.066
Base-Backbone interact. energy: -1.878
local terms energy: -316.907521
where:
bonds (distance) C4'-P energy: -61.881
bonds (distance) P-C4' energy: -55.942
flat angles C4'-P-C4' energy: -68.869
flat angles P-C4'-P energy: -44.983
tors. eta vs tors. theta energy: -85.233
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -988.374805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.374805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.713135 (E_RNA)
where:
Base-Base interactions energy: -682.948
where: short stacking energy: -283.142
Base-Backbone interact. energy: -0.082
local terms energy: -305.682638
where:
bonds (distance) C4'-P energy: -57.775
bonds (distance) P-C4' energy: -64.953
flat angles C4'-P-C4' energy: -71.231
flat angles P-C4'-P energy: -40.309
tors. eta vs tors. theta energy: -71.415
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -956.024697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.024697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.371820 (E_RNA)
where:
Base-Base interactions energy: -659.151
where: short stacking energy: -275.861
Base-Backbone interact. energy: -1.328
local terms energy: -295.892422
where:
bonds (distance) C4'-P energy: -61.281
bonds (distance) P-C4' energy: -57.512
flat angles C4'-P-C4' energy: -63.312
flat angles P-C4'-P energy: -47.298
tors. eta vs tors. theta energy: -66.490
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -925.398314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.398314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.018536 (E_RNA)
where:
Base-Base interactions energy: -635.005
where: short stacking energy: -261.754
Base-Backbone interact. energy: -0.193
local terms energy: -291.821419
where:
bonds (distance) C4'-P energy: -47.888
bonds (distance) P-C4' energy: -67.112
flat angles C4'-P-C4' energy: -66.106
flat angles P-C4'-P energy: -45.219
tors. eta vs tors. theta energy: -65.496
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -910.653459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.653459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.208859 (E_RNA)
where:
Base-Base interactions energy: -623.991
where: short stacking energy: -252.178
Base-Backbone interact. energy: 4.366
local terms energy: -292.587161
where:
bonds (distance) C4'-P energy: -53.500
bonds (distance) P-C4' energy: -61.905
flat angles C4'-P-C4' energy: -72.620
flat angles P-C4'-P energy: -43.096
tors. eta vs tors. theta energy: -61.466
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -928.303890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.303890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.152013 (E_RNA)
where:
Base-Base interactions energy: -657.180
where: short stacking energy: -264.569
Base-Backbone interact. energy: 1.501
local terms energy: -275.473892
where:
bonds (distance) C4'-P energy: -52.056
bonds (distance) P-C4' energy: -56.090
flat angles C4'-P-C4' energy: -63.047
flat angles P-C4'-P energy: -33.796
tors. eta vs tors. theta energy: -70.484
Dist. restrs. and SS energy: 2.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -806.059863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.059863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.528212 (E_RNA)
where:
Base-Base interactions energy: -563.558
where: short stacking energy: -231.096
Base-Backbone interact. energy: 0.366
local terms energy: -250.335676
where:
bonds (distance) C4'-P energy: -45.514
bonds (distance) P-C4' energy: -56.719
flat angles C4'-P-C4' energy: -57.732
flat angles P-C4'-P energy: -34.793
tors. eta vs tors. theta energy: -55.578
Dist. restrs. and SS energy: 7.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1191.853538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.853538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.483100 (E_RNA)
where:
Base-Base interactions energy: -815.991
where: short stacking energy: -349.084
Base-Backbone interact. energy: -1.309
local terms energy: -375.183794
where:
bonds (distance) C4'-P energy: -62.744
bonds (distance) P-C4' energy: -71.848
flat angles C4'-P-C4' energy: -71.920
flat angles P-C4'-P energy: -60.166
tors. eta vs tors. theta energy: -108.506
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1119.480219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.480219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.932403 (E_RNA)
where:
Base-Base interactions energy: -755.973
where: short stacking energy: -326.179
Base-Backbone interact. energy: 0.039
local terms energy: -363.998376
where:
bonds (distance) C4'-P energy: -67.759
bonds (distance) P-C4' energy: -62.244
flat angles C4'-P-C4' energy: -74.689
flat angles P-C4'-P energy: -58.207
tors. eta vs tors. theta energy: -101.099
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1112.876321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.876321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.559372 (E_RNA)
where:
Base-Base interactions energy: -776.650
where: short stacking energy: -318.573
Base-Backbone interact. energy: -1.806
local terms energy: -335.103531
where:
bonds (distance) C4'-P energy: -54.246
bonds (distance) P-C4' energy: -71.865
flat angles C4'-P-C4' energy: -74.225
flat angles P-C4'-P energy: -53.215
tors. eta vs tors. theta energy: -81.552
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1070.708606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.708606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.257230 (E_RNA)
where:
Base-Base interactions energy: -743.582
where: short stacking energy: -306.995
Base-Backbone interact. energy: 0.100
local terms energy: -327.775797
where:
bonds (distance) C4'-P energy: -64.314
bonds (distance) P-C4' energy: -53.119
flat angles C4'-P-C4' energy: -75.387
flat angles P-C4'-P energy: -48.248
tors. eta vs tors. theta energy: -86.708
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1013.469179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.469179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.694808 (E_RNA)
where:
Base-Base interactions energy: -695.750
where: short stacking energy: -300.696
Base-Backbone interact. energy: 4.077
local terms energy: -322.021560
where:
bonds (distance) C4'-P energy: -55.304
bonds (distance) P-C4' energy: -68.720
flat angles C4'-P-C4' energy: -75.489
flat angles P-C4'-P energy: -42.718
tors. eta vs tors. theta energy: -79.790
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -957.331336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.331336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.117467 (E_RNA)
where:
Base-Base interactions energy: -668.528
where: short stacking energy: -285.049
Base-Backbone interact. energy: -1.326
local terms energy: -288.264108
where:
bonds (distance) C4'-P energy: -54.480
bonds (distance) P-C4' energy: -50.817
flat angles C4'-P-C4' energy: -63.606
flat angles P-C4'-P energy: -43.016
tors. eta vs tors. theta energy: -76.346
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -958.402615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.402615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.756160 (E_RNA)
where:
Base-Base interactions energy: -674.372
where: short stacking energy: -270.894
Base-Backbone interact. energy: 0.664
local terms energy: -285.048128
where:
bonds (distance) C4'-P energy: -57.989
bonds (distance) P-C4' energy: -53.466
flat angles C4'-P-C4' energy: -66.904
flat angles P-C4'-P energy: -35.596
tors. eta vs tors. theta energy: -71.093
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -863.947291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.947291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.554255 (E_RNA)
where:
Base-Base interactions energy: -621.479
where: short stacking energy: -248.303
Base-Backbone interact. energy: 8.601
local terms energy: -251.676213
where:
bonds (distance) C4'-P energy: -33.237
bonds (distance) P-C4' energy: -51.236
flat angles C4'-P-C4' energy: -69.186
flat angles P-C4'-P energy: -38.123
tors. eta vs tors. theta energy: -59.894
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -878.161613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.161613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.531345 (E_RNA)
where:
Base-Base interactions energy: -624.596
where: short stacking energy: -229.023
Base-Backbone interact. energy: 0.419
local terms energy: -254.354305
where:
bonds (distance) C4'-P energy: -47.027
bonds (distance) P-C4' energy: -50.004
flat angles C4'-P-C4' energy: -63.895
flat angles P-C4'-P energy: -41.682
tors. eta vs tors. theta energy: -51.746
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -785.554264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.554264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.640006 (E_RNA)
where:
Base-Base interactions energy: -544.690
where: short stacking energy: -219.981
Base-Backbone interact. energy: 0.083
local terms energy: -248.033351
where:
bonds (distance) C4'-P energy: -57.419
bonds (distance) P-C4' energy: -48.453
flat angles C4'-P-C4' energy: -51.604
flat angles P-C4'-P energy: -51.900
tors. eta vs tors. theta energy: -38.658
Dist. restrs. and SS energy: 7.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1192.741158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.741158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.216014 (E_RNA)
where:
Base-Base interactions energy: -827.000
where: short stacking energy: -365.876
Base-Backbone interact. energy: -1.644
local terms energy: -364.663323
where:
bonds (distance) C4'-P energy: -63.816
bonds (distance) P-C4' energy: -67.551
flat angles C4'-P-C4' energy: -75.929
flat angles P-C4'-P energy: -56.530
tors. eta vs tors. theta energy: -100.838
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1149.346248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.346248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.019143 (E_RNA)
where:
Base-Base interactions energy: -794.453
where: short stacking energy: -350.139
Base-Backbone interact. energy: -0.796
local terms energy: -354.769756
where:
bonds (distance) C4'-P energy: -63.108
bonds (distance) P-C4' energy: -65.864
flat angles C4'-P-C4' energy: -80.311
flat angles P-C4'-P energy: -49.545
tors. eta vs tors. theta energy: -95.943
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1100.399000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.399000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.251376 (E_RNA)
where:
Base-Base interactions energy: -752.894
where: short stacking energy: -314.514
Base-Backbone interact. energy: -0.627
local terms energy: -347.729826
where:
bonds (distance) C4'-P energy: -54.240
bonds (distance) P-C4' energy: -74.940
flat angles C4'-P-C4' energy: -69.540
flat angles P-C4'-P energy: -52.641
tors. eta vs tors. theta energy: -96.368
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1055.012229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.012229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.209817 (E_RNA)
where:
Base-Base interactions energy: -724.736
where: short stacking energy: -317.985
Base-Backbone interact. energy: -0.926
local terms energy: -329.548383
where:
bonds (distance) C4'-P energy: -60.458
bonds (distance) P-C4' energy: -69.272
flat angles C4'-P-C4' energy: -74.264
flat angles P-C4'-P energy: -42.507
tors. eta vs tors. theta energy: -83.047
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1018.015293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.015293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.843828 (E_RNA)
where:
Base-Base interactions energy: -694.594
where: short stacking energy: -272.517
Base-Backbone interact. energy: -1.758
local terms energy: -322.492251
where:
bonds (distance) C4'-P energy: -54.034
bonds (distance) P-C4' energy: -65.323
flat angles C4'-P-C4' energy: -67.979
flat angles P-C4'-P energy: -58.786
tors. eta vs tors. theta energy: -76.371
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -965.997585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.997585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.516498 (E_RNA)
where:
Base-Base interactions energy: -650.330
where: short stacking energy: -268.231
Base-Backbone interact. energy: -0.976
local terms energy: -315.210119
where:
bonds (distance) C4'-P energy: -58.772
bonds (distance) P-C4' energy: -69.198
flat angles C4'-P-C4' energy: -66.276
flat angles P-C4'-P energy: -48.431
tors. eta vs tors. theta energy: -72.534
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -934.661424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.661424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.392047 (E_RNA)
where:
Base-Base interactions energy: -632.041
where: short stacking energy: -250.554
Base-Backbone interact. energy: 1.310
local terms energy: -304.661509
where:
bonds (distance) C4'-P energy: -57.065
bonds (distance) P-C4' energy: -74.057
flat angles C4'-P-C4' energy: -68.895
flat angles P-C4'-P energy: -42.772
tors. eta vs tors. theta energy: -61.872
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -925.411095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.411095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.103811 (E_RNA)
where:
Base-Base interactions energy: -652.937
where: short stacking energy: -267.514
Base-Backbone interact. energy: -1.001
local terms energy: -275.166083
where:
bonds (distance) C4'-P energy: -46.790
bonds (distance) P-C4' energy: -58.428
flat angles C4'-P-C4' energy: -68.818
flat angles P-C4'-P energy: -35.927
tors. eta vs tors. theta energy: -65.202
Dist. restrs. and SS energy: 3.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -818.796080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.796080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.239010 (E_RNA)
where:
Base-Base interactions energy: -573.801
where: short stacking energy: -236.029
Base-Backbone interact. energy: 2.351
local terms energy: -249.788458
where:
bonds (distance) C4'-P energy: -48.369
bonds (distance) P-C4' energy: -60.690
flat angles C4'-P-C4' energy: -54.536
flat angles P-C4'-P energy: -28.228
tors. eta vs tors. theta energy: -57.966
Dist. restrs. and SS energy: 2.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -798.735342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.735342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.803768 (E_RNA)
where:
Base-Base interactions energy: -547.579
where: short stacking energy: -228.381
Base-Backbone interact. energy: 1.256
local terms energy: -258.480476
where:
bonds (distance) C4'-P energy: -66.753
bonds (distance) P-C4' energy: -43.189
flat angles C4'-P-C4' energy: -62.208
flat angles P-C4'-P energy: -35.451
tors. eta vs tors. theta energy: -50.879
Dist. restrs. and SS energy: 6.068 (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: 9
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1195.986683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.986683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.350253 (E_RNA)
where:
Base-Base interactions energy: -832.628
where: short stacking energy: -360.540
Base-Backbone interact. energy: 1.675
local terms energy: -365.397606
where:
bonds (distance) C4'-P energy: -59.389
bonds (distance) P-C4' energy: -69.495
flat angles C4'-P-C4' energy: -75.435
flat angles P-C4'-P energy: -55.094
tors. eta vs tors. theta energy: -105.985
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1145.419262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.419262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.218572 (E_RNA)
where:
Base-Base interactions energy: -786.381
where: short stacking energy: -328.789
Base-Backbone interact. energy: -0.222
local terms energy: -359.616064
where:
bonds (distance) C4'-P energy: -67.055
bonds (distance) P-C4' energy: -68.140
flat angles C4'-P-C4' energy: -78.429
flat angles P-C4'-P energy: -62.363
tors. eta vs tors. theta energy: -83.629
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1060.307486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.307486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.380930 (E_RNA)
where:
Base-Base interactions energy: -724.326
where: short stacking energy: -311.588
Base-Backbone interact. energy: -0.671
local terms energy: -336.384600
where:
bonds (distance) C4'-P energy: -55.987
bonds (distance) P-C4' energy: -70.025
flat angles C4'-P-C4' energy: -74.828
flat angles P-C4'-P energy: -51.878
tors. eta vs tors. theta energy: -83.667
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1061.228478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.228478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.992577 (E_RNA)
where:
Base-Base interactions energy: -726.016
where: short stacking energy: -301.964
Base-Backbone interact. energy: -0.442
local terms energy: -335.534204
where:
bonds (distance) C4'-P energy: -67.420
bonds (distance) P-C4' energy: -58.654
flat angles C4'-P-C4' energy: -70.444
flat angles P-C4'-P energy: -54.291
tors. eta vs tors. theta energy: -84.725
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -1045.726479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.726479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.993822 (E_RNA)
where:
Base-Base interactions energy: -721.535
where: short stacking energy: -297.526
Base-Backbone interact. energy: -1.435
local terms energy: -323.024584
where:
bonds (distance) C4'-P energy: -57.280
bonds (distance) P-C4' energy: -62.275
flat angles C4'-P-C4' energy: -77.012
flat angles P-C4'-P energy: -45.632
tors. eta vs tors. theta energy: -80.826
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -985.591676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.591676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.751478 (E_RNA)
where:
Base-Base interactions energy: -685.149
where: short stacking energy: -296.006
Base-Backbone interact. energy: -2.050
local terms energy: -299.552155
where:
bonds (distance) C4'-P energy: -48.749
bonds (distance) P-C4' energy: -60.100
flat angles C4'-P-C4' energy: -67.293
flat angles P-C4'-P energy: -42.167
tors. eta vs tors. theta energy: -81.243
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -950.033745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.033745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.054360 (E_RNA)
where:
Base-Base interactions energy: -655.339
where: short stacking energy: -267.487
Base-Backbone interact. energy: 0.994
local terms energy: -297.708782
where:
bonds (distance) C4'-P energy: -56.304
bonds (distance) P-C4' energy: -71.905
flat angles C4'-P-C4' energy: -49.623
flat angles P-C4'-P energy: -46.715
tors. eta vs tors. theta energy: -73.162
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -890.508274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.508274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.573772 (E_RNA)
where:
Base-Base interactions energy: -621.070
where: short stacking energy: -275.432
Base-Backbone interact. energy: -0.352
local terms energy: -271.151479
where:
bonds (distance) C4'-P energy: -48.476
bonds (distance) P-C4' energy: -52.670
flat angles C4'-P-C4' energy: -58.642
flat angles P-C4'-P energy: -42.631
tors. eta vs tors. theta energy: -68.732
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -831.503875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.503875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.194042 (E_RNA)
where:
Base-Base interactions energy: -563.699
where: short stacking energy: -226.079
Base-Backbone interact. energy: 0.391
local terms energy: -273.885459
where:
bonds (distance) C4'-P energy: -54.788
bonds (distance) P-C4' energy: -62.777
flat angles C4'-P-C4' energy: -56.968
flat angles P-C4'-P energy: -46.453
tors. eta vs tors. theta energy: -52.900
Dist. restrs. and SS energy: 5.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -799.463613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.463613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.857180 (E_RNA)
where:
Base-Base interactions energy: -566.249
where: short stacking energy: -227.647
Base-Backbone interact. energy: -0.050
local terms energy: -237.557915
where:
bonds (distance) C4'-P energy: -48.784
bonds (distance) P-C4' energy: -51.575
flat angles C4'-P-C4' energy: -57.827
flat angles P-C4'-P energy: -41.226
tors. eta vs tors. theta energy: -38.146
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: 1, replica: 9
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1165.226981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.226981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.860340 (E_RNA)
where:
Base-Base interactions energy: -812.631
where: short stacking energy: -352.342
Base-Backbone interact. energy: -1.858
local terms energy: -352.458984
where:
bonds (distance) C4'-P energy: -64.491
bonds (distance) P-C4' energy: -65.459
flat angles C4'-P-C4' energy: -75.664
flat angles P-C4'-P energy: -53.830
tors. eta vs tors. theta energy: -93.015
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1148.090353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.090353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.447735 (E_RNA)
where:
Base-Base interactions energy: -797.325
where: short stacking energy: -318.353
Base-Backbone interact. energy: -1.903
local terms energy: -349.219225
where:
bonds (distance) C4'-P energy: -71.081
bonds (distance) P-C4' energy: -69.894
flat angles C4'-P-C4' energy: -68.656
flat angles P-C4'-P energy: -50.384
tors. eta vs tors. theta energy: -89.204
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1072.895206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.770250 (E_RNA)
where:
Base-Base interactions energy: -726.224
where: short stacking energy: -324.676
Base-Backbone interact. energy: -1.425
local terms energy: -346.120989
where:
bonds (distance) C4'-P energy: -65.450
bonds (distance) P-C4' energy: -64.488
flat angles C4'-P-C4' energy: -70.615
flat angles P-C4'-P energy: -49.569
tors. eta vs tors. theta energy: -95.998
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -1079.639259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.639259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.657680 (E_RNA)
where:
Base-Base interactions energy: -749.847
where: short stacking energy: -312.073
Base-Backbone interact. energy: -1.735
local terms energy: -330.076120
where:
bonds (distance) C4'-P energy: -53.310
bonds (distance) P-C4' energy: -68.000
flat angles C4'-P-C4' energy: -75.814
flat angles P-C4'-P energy: -42.330
tors. eta vs tors. theta energy: -90.622
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: 5, replica: 7
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -1042.278547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.278547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.915970 (E_RNA)
where:
Base-Base interactions energy: -730.147
where: short stacking energy: -297.377
Base-Backbone interact. energy: -1.348
local terms energy: -311.421254
where:
bonds (distance) C4'-P energy: -61.970
bonds (distance) P-C4' energy: -59.548
flat angles C4'-P-C4' energy: -62.781
flat angles P-C4'-P energy: -45.350
tors. eta vs tors. theta energy: -81.771
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -982.173464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.173464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.701070 (E_RNA)
where:
Base-Base interactions energy: -688.889
where: short stacking energy: -298.966
Base-Backbone interact. energy: -1.819
local terms energy: -292.993175
where:
bonds (distance) C4'-P energy: -55.726
bonds (distance) P-C4' energy: -56.170
flat angles C4'-P-C4' energy: -63.595
flat angles P-C4'-P energy: -38.448
tors. eta vs tors. theta energy: -79.054
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -930.135366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.135366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.509632 (E_RNA)
where:
Base-Base interactions energy: -665.992
where: short stacking energy: -263.015
Base-Backbone interact. energy: -0.650
local terms energy: -264.867174
where:
bonds (distance) C4'-P energy: -51.737
bonds (distance) P-C4' energy: -62.816
flat angles C4'-P-C4' energy: -53.949
flat angles P-C4'-P energy: -44.346
tors. eta vs tors. theta energy: -52.019
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: 8, replica: 4
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -910.467468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.467468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.290374 (E_RNA)
where:
Base-Base interactions energy: -623.006
where: short stacking energy: -255.203
Base-Backbone interact. energy: -0.643
local terms energy: -288.641364
where:
bonds (distance) C4'-P energy: -52.522
bonds (distance) P-C4' energy: -59.297
flat angles C4'-P-C4' energy: -67.518
flat angles P-C4'-P energy: -37.637
tors. eta vs tors. theta energy: -71.667
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -813.230055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.230055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.821868 (E_RNA)
where:
Base-Base interactions energy: -573.704
where: short stacking energy: -216.250
Base-Backbone interact. energy: 0.710
local terms energy: -244.828697
where:
bonds (distance) C4'-P energy: -39.318
bonds (distance) P-C4' energy: -68.594
flat angles C4'-P-C4' energy: -61.027
flat angles P-C4'-P energy: -34.615
tors. eta vs tors. theta energy: -41.274
Dist. restrs. and SS energy: 4.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -780.820960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.820960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.485272 (E_RNA)
where:
Base-Base interactions energy: -543.102
where: short stacking energy: -222.561
Base-Backbone interact. energy: 4.045
local terms energy: -244.427824
where:
bonds (distance) C4'-P energy: -54.135
bonds (distance) P-C4' energy: -46.585
flat angles C4'-P-C4' energy: -60.398
flat angles P-C4'-P energy: -25.859
tors. eta vs tors. theta energy: -57.450
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1169.617170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.617170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.880521 (E_RNA)
where:
Base-Base interactions energy: -816.348
where: short stacking energy: -344.897
Base-Backbone interact. energy: -1.851
local terms energy: -351.680615
where:
bonds (distance) C4'-P energy: -61.832
bonds (distance) P-C4' energy: -70.222
flat angles C4'-P-C4' energy: -72.011
flat angles P-C4'-P energy: -55.057
tors. eta vs tors. theta energy: -92.559
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1150.353661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.353661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.851142 (E_RNA)
where:
Base-Base interactions energy: -795.896
where: short stacking energy: -319.966
Base-Backbone interact. energy: -1.745
local terms energy: -353.209778
where:
bonds (distance) C4'-P energy: -64.508
bonds (distance) P-C4' energy: -71.578
flat angles C4'-P-C4' energy: -74.148
flat angles P-C4'-P energy: -50.837
tors. eta vs tors. theta energy: -92.138
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -1055.034584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.034584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.319688 (E_RNA)
where:
Base-Base interactions energy: -716.740
where: short stacking energy: -308.015
Base-Backbone interact. energy: -1.399
local terms energy: -337.180947
where:
bonds (distance) C4'-P energy: -64.014
bonds (distance) P-C4' energy: -58.089
flat angles C4'-P-C4' energy: -68.021
flat angles P-C4'-P energy: -53.323
tors. eta vs tors. theta energy: -93.735
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1107.950894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.950894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.830236 (E_RNA)
where:
Base-Base interactions energy: -760.732
where: short stacking energy: -337.825
Base-Backbone interact. energy: -0.320
local terms energy: -347.778465
where:
bonds (distance) C4'-P energy: -61.465
bonds (distance) P-C4' energy: -68.508
flat angles C4'-P-C4' energy: -73.519
flat angles P-C4'-P energy: -48.314
tors. eta vs tors. theta energy: -95.974
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1043.827083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.827083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.682855 (E_RNA)
where:
Base-Base interactions energy: -725.857
where: short stacking energy: -297.103
Base-Backbone interact. energy: 2.058
local terms energy: -321.229037
where:
bonds (distance) C4'-P energy: -55.017
bonds (distance) P-C4' energy: -67.546
flat angles C4'-P-C4' energy: -72.350
flat angles P-C4'-P energy: -40.609
tors. eta vs tors. theta energy: -85.706
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -1010.305185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.305185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.838609 (E_RNA)
where:
Base-Base interactions energy: -695.933
where: short stacking energy: -287.387
Base-Backbone interact. energy: -0.163
local terms energy: -315.742608
where:
bonds (distance) C4'-P energy: -54.457
bonds (distance) P-C4' energy: -62.277
flat angles C4'-P-C4' energy: -74.615
flat angles P-C4'-P energy: -49.185
tors. eta vs tors. theta energy: -75.209
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: 7, replica: 8
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -946.381350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.381350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.721666 (E_RNA)
where:
Base-Base interactions energy: -690.317
where: short stacking energy: -277.043
Base-Backbone interact. energy: -0.800
local terms energy: -256.604667
where:
bonds (distance) C4'-P energy: -44.012
bonds (distance) P-C4' energy: -53.552
flat angles C4'-P-C4' energy: -54.729
flat angles P-C4'-P energy: -31.366
tors. eta vs tors. theta energy: -72.945
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -917.783038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.783038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.881818 (E_RNA)
where:
Base-Base interactions energy: -640.965
where: short stacking energy: -258.406
Base-Backbone interact. energy: 0.134
local terms energy: -279.085431
where:
bonds (distance) C4'-P energy: -49.872
bonds (distance) P-C4' energy: -54.033
flat angles C4'-P-C4' energy: -68.062
flat angles P-C4'-P energy: -44.008
tors. eta vs tors. theta energy: -63.111
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -803.181199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.181199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.961067 (E_RNA)
where:
Base-Base interactions energy: -560.365
where: short stacking energy: -238.031
Base-Backbone interact. energy: -0.898
local terms energy: -243.698239
where:
bonds (distance) C4'-P energy: -46.458
bonds (distance) P-C4' energy: -56.357
flat angles C4'-P-C4' energy: -52.162
flat angles P-C4'-P energy: -34.629
tors. eta vs tors. theta energy: -54.092
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: 10, replica: 5
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -800.282561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.282561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.872827 (E_RNA)
where:
Base-Base interactions energy: -561.624
where: short stacking energy: -237.687
Base-Backbone interact. energy: 4.393
local terms energy: -245.641806
where:
bonds (distance) C4'-P energy: -55.374
bonds (distance) P-C4' energy: -44.478
flat angles C4'-P-C4' energy: -54.522
flat angles P-C4'-P energy: -38.521
tors. eta vs tors. theta energy: -52.747
Dist. restrs. and SS energy: 2.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1185.714044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.714044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.226622 (E_RNA)
where:
Base-Base interactions energy: -828.385
where: short stacking energy: -356.146
Base-Backbone interact. energy: -0.610
local terms energy: -357.231176
where:
bonds (distance) C4'-P energy: -62.968
bonds (distance) P-C4' energy: -71.246
flat angles C4'-P-C4' energy: -71.607
flat angles P-C4'-P energy: -53.464
tors. eta vs tors. theta energy: -97.946
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1135.895808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.895808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.319472 (E_RNA)
where:
Base-Base interactions energy: -779.527
where: short stacking energy: -332.650
Base-Backbone interact. energy: 1.009
local terms energy: -357.801231
where:
bonds (distance) C4'-P energy: -67.392
bonds (distance) P-C4' energy: -65.651
flat angles C4'-P-C4' energy: -82.789
flat angles P-C4'-P energy: -55.074
tors. eta vs tors. theta energy: -86.895
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1099.769700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.769700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.548851 (E_RNA)
where:
Base-Base interactions energy: -761.027
where: short stacking energy: -323.461
Base-Backbone interact. energy: -0.637
local terms energy: -338.884902
where:
bonds (distance) C4'-P energy: -51.706
bonds (distance) P-C4' energy: -68.027
flat angles C4'-P-C4' energy: -80.427
flat angles P-C4'-P energy: -46.587
tors. eta vs tors. theta energy: -92.138
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1079.531209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.531209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.735970 (E_RNA)
where:
Base-Base interactions energy: -754.373
where: short stacking energy: -306.755
Base-Backbone interact. energy: -0.491
local terms energy: -324.920543
where:
bonds (distance) C4'-P energy: -63.124
bonds (distance) P-C4' energy: -56.833
flat angles C4'-P-C4' energy: -71.535
flat angles P-C4'-P energy: -40.898
tors. eta vs tors. theta energy: -92.531
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -1039.403835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.403835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.225424 (E_RNA)
where:
Base-Base interactions energy: -734.372
where: short stacking energy: -300.474
Base-Backbone interact. energy: -0.731
local terms energy: -306.468057
where:
bonds (distance) C4'-P energy: -57.973
bonds (distance) P-C4' energy: -55.985
flat angles C4'-P-C4' energy: -70.276
flat angles P-C4'-P energy: -51.828
tors. eta vs tors. theta energy: -70.407
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -1001.348533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.348533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.723309 (E_RNA)
where:
Base-Base interactions energy: -685.742
where: short stacking energy: -283.560
Base-Backbone interact. energy: -1.630
local terms energy: -314.351018
where:
bonds (distance) C4'-P energy: -63.703
bonds (distance) P-C4' energy: -68.416
flat angles C4'-P-C4' energy: -59.872
flat angles P-C4'-P energy: -43.953
tors. eta vs tors. theta energy: -78.406
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -927.884211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.884211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.224346 (E_RNA)
where:
Base-Base interactions energy: -640.735
where: short stacking energy: -262.309
Base-Backbone interact. energy: 0.103
local terms energy: -289.592744
where:
bonds (distance) C4'-P energy: -56.590
bonds (distance) P-C4' energy: -63.916
flat angles C4'-P-C4' energy: -60.624
flat angles P-C4'-P energy: -36.286
tors. eta vs tors. theta energy: -72.177
Dist. restrs. and SS energy: 2.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -935.245714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.245714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.137225 (E_RNA)
where:
Base-Base interactions energy: -633.444
where: short stacking energy: -274.456
Base-Backbone interact. energy: -0.450
local terms energy: -303.345676
where:
bonds (distance) C4'-P energy: -56.977
bonds (distance) P-C4' energy: -68.346
flat angles C4'-P-C4' energy: -70.779
flat angles P-C4'-P energy: -37.633
tors. eta vs tors. theta energy: -69.611
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -807.840104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.840104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.844269 (E_RNA)
where:
Base-Base interactions energy: -537.106
where: short stacking energy: -240.631
Base-Backbone interact. energy: -2.624
local terms energy: -273.114778
where:
bonds (distance) C4'-P energy: -40.874
bonds (distance) P-C4' energy: -71.755
flat angles C4'-P-C4' energy: -61.220
flat angles P-C4'-P energy: -34.426
tors. eta vs tors. theta energy: -64.840
Dist. restrs. and SS energy: 5.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -805.970638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.970638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.635838 (E_RNA)
where:
Base-Base interactions energy: -559.917
where: short stacking energy: -224.840
Base-Backbone interact. energy: 7.280
local terms energy: -259.998533
where:
bonds (distance) C4'-P energy: -46.267
bonds (distance) P-C4' energy: -67.012
flat angles C4'-P-C4' energy: -63.521
flat angles P-C4'-P energy: -35.552
tors. eta vs tors. theta energy: -47.647
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: 1, replica: 10
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1186.317581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.317581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.463839 (E_RNA)
where:
Base-Base interactions energy: -805.740
where: short stacking energy: -348.302
Base-Backbone interact. energy: -1.885
local terms energy: -379.839425
where:
bonds (distance) C4'-P energy: -72.922
bonds (distance) P-C4' energy: -74.729
flat angles C4'-P-C4' energy: -75.402
flat angles P-C4'-P energy: -52.633
tors. eta vs tors. theta energy: -104.154
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1156.947710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.947710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.849341 (E_RNA)
where:
Base-Base interactions energy: -814.227
where: short stacking energy: -346.903
Base-Backbone interact. energy: 1.093
local terms energy: -344.715711
where:
bonds (distance) C4'-P energy: -61.386
bonds (distance) P-C4' energy: -62.491
flat angles C4'-P-C4' energy: -66.492
flat angles P-C4'-P energy: -53.143
tors. eta vs tors. theta energy: -101.204
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: 3, replica: 2
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1087.860816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.860816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.245704 (E_RNA)
where:
Base-Base interactions energy: -760.542
where: short stacking energy: -306.610
Base-Backbone interact. energy: -0.030
local terms energy: -328.673390
where:
bonds (distance) C4'-P energy: -66.209
bonds (distance) P-C4' energy: -67.656
flat angles C4'-P-C4' energy: -55.585
flat angles P-C4'-P energy: -49.743
tors. eta vs tors. theta energy: -89.480
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: 4, replica: 1
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1050.708714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.708714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.030102 (E_RNA)
where:
Base-Base interactions energy: -733.147
where: short stacking energy: -311.100
Base-Backbone interact. energy: -0.512
local terms energy: -317.371703
where:
bonds (distance) C4'-P energy: -49.928
bonds (distance) P-C4' energy: -60.829
flat angles C4'-P-C4' energy: -68.439
flat angles P-C4'-P energy: -53.107
tors. eta vs tors. theta energy: -85.069
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -1045.517934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.517934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.059336 (E_RNA)
where:
Base-Base interactions energy: -717.245
where: short stacking energy: -282.896
Base-Backbone interact. energy: 4.204
local terms energy: -333.510873
where:
bonds (distance) C4'-P energy: -68.772
bonds (distance) P-C4' energy: -64.652
flat angles C4'-P-C4' energy: -70.673
flat angles P-C4'-P energy: -50.897
tors. eta vs tors. theta energy: -78.516
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -977.640478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.640478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.970268 (E_RNA)
where:
Base-Base interactions energy: -662.445
where: short stacking energy: -291.043
Base-Backbone interact. energy: 0.058
local terms energy: -315.582905
where:
bonds (distance) C4'-P energy: -53.330
bonds (distance) P-C4' energy: -72.623
flat angles C4'-P-C4' energy: -59.765
flat angles P-C4'-P energy: -40.837
tors. eta vs tors. theta energy: -89.028
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -959.249510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.249510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.128625 (E_RNA)
where:
Base-Base interactions energy: -654.182
where: short stacking energy: -274.502
Base-Backbone interact. energy: -0.397
local terms energy: -305.549858
where:
bonds (distance) C4'-P energy: -55.277
bonds (distance) P-C4' energy: -65.546
flat angles C4'-P-C4' energy: -69.199
flat angles P-C4'-P energy: -45.946
tors. eta vs tors. theta energy: -69.582
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -856.092425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.092425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.731221 (E_RNA)
where:
Base-Base interactions energy: -602.373
where: short stacking energy: -247.404
Base-Backbone interact. energy: -0.820
local terms energy: -253.538113
where:
bonds (distance) C4'-P energy: -58.647
bonds (distance) P-C4' energy: -41.368
flat angles C4'-P-C4' energy: -55.641
flat angles P-C4'-P energy: -42.188
tors. eta vs tors. theta energy: -55.695
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -855.045300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.045300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.064055 (E_RNA)
where:
Base-Base interactions energy: -592.470
where: short stacking energy: -241.516
Base-Backbone interact. energy: -0.698
local terms energy: -262.895519
where:
bonds (distance) C4'-P energy: -61.129
bonds (distance) P-C4' energy: -69.297
flat angles C4'-P-C4' energy: -55.595
flat angles P-C4'-P energy: -33.708
tors. eta vs tors. theta energy: -43.167
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -763.975056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.975056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.917049 (E_RNA)
where:
Base-Base interactions energy: -527.651
where: short stacking energy: -220.883
Base-Backbone interact. energy: 8.738
local terms energy: -250.004362
where:
bonds (distance) C4'-P energy: -58.382
bonds (distance) P-C4' energy: -54.563
flat angles C4'-P-C4' energy: -71.388
flat angles P-C4'-P energy: -31.421
tors. eta vs tors. theta energy: -34.251
Dist. restrs. and SS energy: 4.942 (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: 10
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1190.840649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.840649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.741021 (E_RNA)
where:
Base-Base interactions energy: -837.898
where: short stacking energy: -352.682
Base-Backbone interact. energy: 0.942
local terms energy: -354.784926
where:
bonds (distance) C4'-P energy: -64.732
bonds (distance) P-C4' energy: -62.223
flat angles C4'-P-C4' energy: -83.645
flat angles P-C4'-P energy: -45.383
tors. eta vs tors. theta energy: -98.801
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1126.616561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.616561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.257669 (E_RNA)
where:
Base-Base interactions energy: -780.523
where: short stacking energy: -347.687
Base-Backbone interact. energy: -1.302
local terms energy: -345.432856
where:
bonds (distance) C4'-P energy: -60.810
bonds (distance) P-C4' energy: -56.494
flat angles C4'-P-C4' energy: -79.423
flat angles P-C4'-P energy: -59.733
tors. eta vs tors. theta energy: -88.973
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1104.689428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.689428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.787521 (E_RNA)
where:
Base-Base interactions energy: -769.656
where: short stacking energy: -310.630
Base-Backbone interact. energy: -2.037
local terms energy: -334.459457
where:
bonds (distance) C4'-P energy: -54.614
bonds (distance) P-C4' energy: -60.663
flat angles C4'-P-C4' energy: -75.635
flat angles P-C4'-P energy: -48.853
tors. eta vs tors. theta energy: -94.695
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -1107.222330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.222330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.772575 (E_RNA)
where:
Base-Base interactions energy: -780.391
where: short stacking energy: -303.991
Base-Backbone interact. energy: 0.233
local terms energy: -327.613718
where:
bonds (distance) C4'-P energy: -55.176
bonds (distance) P-C4' energy: -66.415
flat angles C4'-P-C4' energy: -67.513
flat angles P-C4'-P energy: -54.232
tors. eta vs tors. theta energy: -84.278
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1051.676990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.676990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.698657 (E_RNA)
where:
Base-Base interactions energy: -728.860
where: short stacking energy: -300.747
Base-Backbone interact. energy: -1.711
local terms energy: -322.681326
where:
bonds (distance) C4'-P energy: -66.486
bonds (distance) P-C4' energy: -59.214
flat angles C4'-P-C4' energy: -73.148
flat angles P-C4'-P energy: -36.800
tors. eta vs tors. theta energy: -87.033
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -997.763107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.763107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.744808 (E_RNA)
where:
Base-Base interactions energy: -667.638
where: short stacking energy: -289.082
Base-Backbone interact. energy: -0.969
local terms energy: -330.138128
where:
bonds (distance) C4'-P energy: -56.892
bonds (distance) P-C4' energy: -66.405
flat angles C4'-P-C4' energy: -78.284
flat angles P-C4'-P energy: -41.513
tors. eta vs tors. theta energy: -87.044
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -919.219294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.219294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.467277 (E_RNA)
where:
Base-Base interactions energy: -642.363
where: short stacking energy: -260.729
Base-Backbone interact. energy: 0.137
local terms energy: -279.035436
where:
bonds (distance) C4'-P energy: -49.035
bonds (distance) P-C4' energy: -67.477
flat angles C4'-P-C4' energy: -58.316
flat angles P-C4'-P energy: -40.508
tors. eta vs tors. theta energy: -63.699
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -866.160294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.160294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.361660 (E_RNA)
where:
Base-Base interactions energy: -589.267
where: short stacking energy: -237.475
Base-Backbone interact. energy: -1.842
local terms energy: -276.253331
where:
bonds (distance) C4'-P energy: -59.624
bonds (distance) P-C4' energy: -61.168
flat angles C4'-P-C4' energy: -58.828
flat angles P-C4'-P energy: -39.577
tors. eta vs tors. theta energy: -57.057
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: 9, replica: 5
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -824.279684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.279684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.133712 (E_RNA)
where:
Base-Base interactions energy: -580.088
where: short stacking energy: -227.549
Base-Backbone interact. energy: 1.015
local terms energy: -247.060421
where:
bonds (distance) C4'-P energy: -44.348
bonds (distance) P-C4' energy: -57.206
flat angles C4'-P-C4' energy: -63.188
flat angles P-C4'-P energy: -36.377
tors. eta vs tors. theta energy: -45.941
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: 10, replica: 3
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -768.971200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.971200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.848386 (E_RNA)
where:
Base-Base interactions energy: -536.013
where: short stacking energy: -201.038
Base-Backbone interact. energy: -0.669
local terms energy: -236.167049
where:
bonds (distance) C4'-P energy: -53.072
bonds (distance) P-C4' energy: -40.921
flat angles C4'-P-C4' energy: -66.783
flat angles P-C4'-P energy: -40.658
tors. eta vs tors. theta energy: -34.732
Dist. restrs. and SS energy: 3.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1188.591166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.591166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.187867 (E_RNA)
where:
Base-Base interactions energy: -811.363
where: short stacking energy: -345.621
Base-Backbone interact. energy: -0.562
local terms energy: -377.262947
where:
bonds (distance) C4'-P energy: -74.394
bonds (distance) P-C4' energy: -71.820
flat angles C4'-P-C4' energy: -78.607
flat angles P-C4'-P energy: -51.291
tors. eta vs tors. theta energy: -101.151
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1127.227038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.227038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.482909 (E_RNA)
where:
Base-Base interactions energy: -793.287
where: short stacking energy: -311.717
Base-Backbone interact. energy: 0.062
local terms energy: -334.257499
where:
bonds (distance) C4'-P energy: -66.224
bonds (distance) P-C4' energy: -61.939
flat angles C4'-P-C4' energy: -74.880
flat angles P-C4'-P energy: -51.538
tors. eta vs tors. theta energy: -79.677
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1139.365957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.365957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.255882 (E_RNA)
where:
Base-Base interactions energy: -779.862
where: short stacking energy: -328.845
Base-Backbone interact. energy: 3.080
local terms energy: -363.474506
where:
bonds (distance) C4'-P energy: -69.420
bonds (distance) P-C4' energy: -70.649
flat angles C4'-P-C4' energy: -73.888
flat angles P-C4'-P energy: -63.045
tors. eta vs tors. theta energy: -86.473
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1070.553048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.553048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.749965 (E_RNA)
where:
Base-Base interactions energy: -749.658
where: short stacking energy: -317.682
Base-Backbone interact. energy: 1.145
local terms energy: -322.237015
where:
bonds (distance) C4'-P energy: -51.239
bonds (distance) P-C4' energy: -69.053
flat angles C4'-P-C4' energy: -68.346
flat angles P-C4'-P energy: -48.645
tors. eta vs tors. theta energy: -84.954
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1033.405183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.405183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.415350 (E_RNA)
where:
Base-Base interactions energy: -730.123
where: short stacking energy: -285.136
Base-Backbone interact. energy: -0.016
local terms energy: -306.729596
where:
bonds (distance) C4'-P energy: -46.866
bonds (distance) P-C4' energy: -64.664
flat angles C4'-P-C4' energy: -71.047
flat angles P-C4'-P energy: -44.672
tors. eta vs tors. theta energy: -79.481
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -982.576611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.576611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.158619 (E_RNA)
where:
Base-Base interactions energy: -696.877
where: short stacking energy: -282.144
Base-Backbone interact. energy: -0.188
local terms energy: -286.093933
where:
bonds (distance) C4'-P energy: -56.384
bonds (distance) P-C4' energy: -62.339
flat angles C4'-P-C4' energy: -57.645
flat angles P-C4'-P energy: -42.946
tors. eta vs tors. theta energy: -66.781
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -929.530621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.530621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.049180 (E_RNA)
where:
Base-Base interactions energy: -638.556
where: short stacking energy: -262.488
Base-Backbone interact. energy: -0.629
local terms energy: -292.864217
where:
bonds (distance) C4'-P energy: -54.566
bonds (distance) P-C4' energy: -61.260
flat angles C4'-P-C4' energy: -67.168
flat angles P-C4'-P energy: -46.435
tors. eta vs tors. theta energy: -63.436
Dist. restrs. and SS energy: 2.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -898.755679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.755679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.172212 (E_RNA)
where:
Base-Base interactions energy: -630.745
where: short stacking energy: -260.276
Base-Backbone interact. energy: -0.576
local terms energy: -269.851260
where:
bonds (distance) C4'-P energy: -54.753
bonds (distance) P-C4' energy: -52.533
flat angles C4'-P-C4' energy: -64.856
flat angles P-C4'-P energy: -41.770
tors. eta vs tors. theta energy: -55.940
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -783.999005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.999005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.641720 (E_RNA)
where:
Base-Base interactions energy: -548.815
where: short stacking energy: -233.840
Base-Backbone interact. energy: -0.211
local terms energy: -239.614975
where:
bonds (distance) C4'-P energy: -52.528
bonds (distance) P-C4' energy: -54.999
flat angles C4'-P-C4' energy: -62.419
flat angles P-C4'-P energy: -30.027
tors. eta vs tors. theta energy: -39.642
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: 10, replica: 5
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -826.590259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.590259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.880519 (E_RNA)
where:
Base-Base interactions energy: -570.278
where: short stacking energy: -229.746
Base-Backbone interact. energy: 0.362
local terms energy: -259.964015
where:
bonds (distance) C4'-P energy: -57.748
bonds (distance) P-C4' energy: -59.952
flat angles C4'-P-C4' energy: -59.894
flat angles P-C4'-P energy: -37.202
tors. eta vs tors. theta energy: -45.169
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: 1, replica: 10
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1203.296822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.296822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.804063 (E_RNA)
where:
Base-Base interactions energy: -838.501
where: short stacking energy: -367.954
Base-Backbone interact. energy: -1.837
local terms energy: -364.465773
where:
bonds (distance) C4'-P energy: -62.921
bonds (distance) P-C4' energy: -68.666
flat angles C4'-P-C4' energy: -81.646
flat angles P-C4'-P energy: -49.864
tors. eta vs tors. theta energy: -101.369
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: 1
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1172.100742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.100742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.326480 (E_RNA)
where:
Base-Base interactions energy: -837.296
where: short stacking energy: -330.199
Base-Backbone interact. energy: -1.276
local terms energy: -333.754282
where:
bonds (distance) C4'-P energy: -61.271
bonds (distance) P-C4' energy: -66.102
flat angles C4'-P-C4' energy: -73.750
flat angles P-C4'-P energy: -43.137
tors. eta vs tors. theta energy: -89.495
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1095.597208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.597208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.272501 (E_RNA)
where:
Base-Base interactions energy: -763.976
where: short stacking energy: -326.722
Base-Backbone interact. energy: -0.224
local terms energy: -332.072760
where:
bonds (distance) C4'-P energy: -61.099
bonds (distance) P-C4' energy: -50.813
flat angles C4'-P-C4' energy: -76.285
flat angles P-C4'-P energy: -50.641
tors. eta vs tors. theta energy: -93.235
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1068.194709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.194709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.789807 (E_RNA)
where:
Base-Base interactions energy: -739.558
where: short stacking energy: -311.388
Base-Backbone interact. energy: 0.487
local terms energy: -329.718808
where:
bonds (distance) C4'-P energy: -61.650
bonds (distance) P-C4' energy: -63.436
flat angles C4'-P-C4' energy: -71.795
flat angles P-C4'-P energy: -48.436
tors. eta vs tors. theta energy: -84.402
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1011.748072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.748072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.548069 (E_RNA)
where:
Base-Base interactions energy: -700.593
where: short stacking energy: -307.354
Base-Backbone interact. energy: 1.092
local terms energy: -315.962218
where:
bonds (distance) C4'-P energy: -66.258
bonds (distance) P-C4' energy: -56.641
flat angles C4'-P-C4' energy: -68.638
flat angles P-C4'-P energy: -38.768
tors. eta vs tors. theta energy: -85.656
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -964.057015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.057015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.628833 (E_RNA)
where:
Base-Base interactions energy: -652.388
where: short stacking energy: -274.637
Base-Backbone interact. energy: -1.303
local terms energy: -310.937713
where:
bonds (distance) C4'-P energy: -59.263
bonds (distance) P-C4' energy: -71.870
flat angles C4'-P-C4' energy: -65.691
flat angles P-C4'-P energy: -38.319
tors. eta vs tors. theta energy: -75.795
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -923.812962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.812962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.770238 (E_RNA)
where:
Base-Base interactions energy: -625.366
where: short stacking energy: -265.861
Base-Backbone interact. energy: -1.599
local terms energy: -297.805235
where:
bonds (distance) C4'-P energy: -60.304
bonds (distance) P-C4' energy: -52.822
flat angles C4'-P-C4' energy: -66.682
flat angles P-C4'-P energy: -41.014
tors. eta vs tors. theta energy: -76.984
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -848.002886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.002886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.256338 (E_RNA)
where:
Base-Base interactions energy: -593.444
where: short stacking energy: -233.974
Base-Backbone interact. energy: -0.909
local terms energy: -255.903479
where:
bonds (distance) C4'-P energy: -57.699
bonds (distance) P-C4' energy: -46.501
flat angles C4'-P-C4' energy: -65.036
flat angles P-C4'-P energy: -39.372
tors. eta vs tors. theta energy: -47.295
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: 9, replica: 8
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -833.712862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.712862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.474806 (E_RNA)
where:
Base-Base interactions energy: -592.262
where: short stacking energy: -252.120
Base-Backbone interact. energy: -1.492
local terms energy: -246.721652
where:
bonds (distance) C4'-P energy: -42.110
bonds (distance) P-C4' energy: -59.699
flat angles C4'-P-C4' energy: -49.593
flat angles P-C4'-P energy: -37.566
tors. eta vs tors. theta energy: -57.755
Dist. restrs. and SS energy: 6.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -798.048095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.048095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.890841 (E_RNA)
where:
Base-Base interactions energy: -563.188
where: short stacking energy: -231.049
Base-Backbone interact. energy: 2.911
local terms energy: -242.614445
where:
bonds (distance) C4'-P energy: -45.733
bonds (distance) P-C4' energy: -55.592
flat angles C4'-P-C4' energy: -47.769
flat angles P-C4'-P energy: -40.013
tors. eta vs tors. theta energy: -53.508
Dist. restrs. and SS energy: 4.843 (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: 10
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1198.258074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.258074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.919153 (E_RNA)
where:
Base-Base interactions energy: -818.456
where: short stacking energy: -344.105
Base-Backbone interact. energy: -0.128
local terms energy: -380.335248
where:
bonds (distance) C4'-P energy: -67.125
bonds (distance) P-C4' energy: -75.212
flat angles C4'-P-C4' energy: -77.942
flat angles P-C4'-P energy: -56.954
tors. eta vs tors. theta energy: -103.102
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1177.079102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.079102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.382596 (E_RNA)
where:
Base-Base interactions energy: -828.013
where: short stacking energy: -323.588
Base-Backbone interact. energy: 0.214
local terms energy: -349.583847
where:
bonds (distance) C4'-P energy: -69.054
bonds (distance) P-C4' energy: -68.606
flat angles C4'-P-C4' energy: -70.343
flat angles P-C4'-P energy: -54.458
tors. eta vs tors. theta energy: -87.122
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1085.386722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.386722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.143132 (E_RNA)
where:
Base-Base interactions energy: -747.625
where: short stacking energy: -300.771
Base-Backbone interact. energy: -1.876
local terms energy: -336.641746
where:
bonds (distance) C4'-P energy: -71.667
bonds (distance) P-C4' energy: -65.645
flat angles C4'-P-C4' energy: -64.833
flat angles P-C4'-P energy: -49.222
tors. eta vs tors. theta energy: -85.275
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -1067.845677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.845677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.906566 (E_RNA)
where:
Base-Base interactions energy: -738.114
where: short stacking energy: -311.346
Base-Backbone interact. energy: -1.466
local terms energy: -329.325930
where:
bonds (distance) C4'-P energy: -60.718
bonds (distance) P-C4' energy: -68.254
flat angles C4'-P-C4' energy: -75.548
flat angles P-C4'-P energy: -37.973
tors. eta vs tors. theta energy: -86.832
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1043.639187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.639187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.294991 (E_RNA)
where:
Base-Base interactions energy: -734.035
where: short stacking energy: -317.420
Base-Backbone interact. energy: 0.057
local terms energy: -312.316582
where:
bonds (distance) C4'-P energy: -51.975
bonds (distance) P-C4' energy: -50.722
flat angles C4'-P-C4' energy: -65.773
flat angles P-C4'-P energy: -53.035
tors. eta vs tors. theta energy: -90.813
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: 4
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -974.032003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.032003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.430317 (E_RNA)
where:
Base-Base interactions energy: -665.071
where: short stacking energy: -275.187
Base-Backbone interact. energy: 0.830
local terms energy: -310.189318
where:
bonds (distance) C4'-P energy: -70.172
bonds (distance) P-C4' energy: -58.504
flat angles C4'-P-C4' energy: -72.200
flat angles P-C4'-P energy: -39.075
tors. eta vs tors. theta energy: -70.238
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -936.543128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.543128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.008799 (E_RNA)
where:
Base-Base interactions energy: -650.133
where: short stacking energy: -273.186
Base-Backbone interact. energy: -0.392
local terms energy: -286.525613
where:
bonds (distance) C4'-P energy: -55.298
bonds (distance) P-C4' energy: -47.576
flat angles C4'-P-C4' energy: -65.142
flat angles P-C4'-P energy: -51.165
tors. eta vs tors. theta energy: -67.345
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -858.466358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.466358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.217082 (E_RNA)
where:
Base-Base interactions energy: -610.842
where: short stacking energy: -241.079
Base-Backbone interact. energy: 4.259
local terms energy: -253.634160
where:
bonds (distance) C4'-P energy: -57.150
bonds (distance) P-C4' energy: -50.362
flat angles C4'-P-C4' energy: -40.881
flat angles P-C4'-P energy: -42.886
tors. eta vs tors. theta energy: -62.356
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -834.277983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.277983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.853639 (E_RNA)
where:
Base-Base interactions energy: -577.087
where: short stacking energy: -225.715
Base-Backbone interact. energy: -1.100
local terms energy: -257.666855
where:
bonds (distance) C4'-P energy: -47.637
bonds (distance) P-C4' energy: -68.000
flat angles C4'-P-C4' energy: -62.420
flat angles P-C4'-P energy: -37.434
tors. eta vs tors. theta energy: -42.176
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -800.942375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.942375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.076444 (E_RNA)
where:
Base-Base interactions energy: -536.982
where: short stacking energy: -215.161
Base-Backbone interact. energy: -1.301
local terms energy: -267.793554
where:
bonds (distance) C4'-P energy: -54.673
bonds (distance) P-C4' energy: -58.421
flat angles C4'-P-C4' energy: -67.117
flat angles P-C4'-P energy: -26.231
tors. eta vs tors. theta energy: -61.352
Dist. restrs. and SS energy: 5.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1212.538484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.538484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.480075 (E_RNA)
where:
Base-Base interactions energy: -839.343
where: short stacking energy: -356.683
Base-Backbone interact. energy: -0.777
local terms energy: -373.359949
where:
bonds (distance) C4'-P energy: -73.549
bonds (distance) P-C4' energy: -66.956
flat angles C4'-P-C4' energy: -75.469
flat angles P-C4'-P energy: -55.577
tors. eta vs tors. theta energy: -101.809
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1197.272730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.272730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.522197 (E_RNA)
where:
Base-Base interactions energy: -853.054
where: short stacking energy: -350.573
Base-Backbone interact. energy: 1.531
local terms energy: -345.998975
where:
bonds (distance) C4'-P energy: -66.953
bonds (distance) P-C4' energy: -70.509
flat angles C4'-P-C4' energy: -74.575
flat angles P-C4'-P energy: -40.885
tors. eta vs tors. theta energy: -93.077
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1099.317747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.317747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.515286 (E_RNA)
where:
Base-Base interactions energy: -765.823
where: short stacking energy: -310.788
Base-Backbone interact. energy: -0.245
local terms energy: -333.447082
where:
bonds (distance) C4'-P energy: -54.662
bonds (distance) P-C4' energy: -64.107
flat angles C4'-P-C4' energy: -71.480
flat angles P-C4'-P energy: -53.484
tors. eta vs tors. theta energy: -89.714
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1057.758263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.758263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.595403 (E_RNA)
where:
Base-Base interactions energy: -735.579
where: short stacking energy: -305.665
Base-Backbone interact. energy: -1.210
local terms energy: -321.807047
where:
bonds (distance) C4'-P energy: -66.904
bonds (distance) P-C4' energy: -55.980
flat angles C4'-P-C4' energy: -72.450
flat angles P-C4'-P energy: -48.827
tors. eta vs tors. theta energy: -77.646
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1020.665431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.665431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.814024 (E_RNA)
where:
Base-Base interactions energy: -725.594
where: short stacking energy: -282.305
Base-Backbone interact. energy: 0.245
local terms energy: -300.059406
where:
bonds (distance) C4'-P energy: -59.779
bonds (distance) P-C4' energy: -51.785
flat angles C4'-P-C4' energy: -69.589
flat angles P-C4'-P energy: -46.264
tors. eta vs tors. theta energy: -72.641
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.594 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1015.826619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.826619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.306557 (E_RNA)
where:
Base-Base interactions energy: -704.395
where: short stacking energy: -309.582
Base-Backbone interact. energy: -1.557
local terms energy: -310.353888
where:
bonds (distance) C4'-P energy: -59.386
bonds (distance) P-C4' energy: -75.107
flat angles C4'-P-C4' energy: -59.370
flat angles P-C4'-P energy: -43.768
tors. eta vs tors. theta energy: -72.723
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -928.110432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.110432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.434034 (E_RNA)
where:
Base-Base interactions energy: -635.285
where: short stacking energy: -266.238
Base-Backbone interact. energy: -0.448
local terms energy: -293.701290
where:
bonds (distance) C4'-P energy: -62.487
bonds (distance) P-C4' energy: -56.938
flat angles C4'-P-C4' energy: -59.786
flat angles P-C4'-P energy: -37.070
tors. eta vs tors. theta energy: -77.420
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -867.083304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.083304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.305479 (E_RNA)
where:
Base-Base interactions energy: -614.008
where: short stacking energy: -232.348
Base-Backbone interact. energy: 1.679
local terms energy: -255.976423
where:
bonds (distance) C4'-P energy: -52.524
bonds (distance) P-C4' energy: -60.466
flat angles C4'-P-C4' energy: -55.762
flat angles P-C4'-P energy: -36.022
tors. eta vs tors. theta energy: -51.203
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -845.896027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.896027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.192486 (E_RNA)
where:
Base-Base interactions energy: -587.306
where: short stacking energy: -235.465
Base-Backbone interact. energy: -1.096
local terms energy: -259.790555
where:
bonds (distance) C4'-P energy: -48.253
bonds (distance) P-C4' energy: -59.150
flat angles C4'-P-C4' energy: -62.949
flat angles P-C4'-P energy: -31.768
tors. eta vs tors. theta energy: -57.670
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -829.066217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.066217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.423217 (E_RNA)
where:
Base-Base interactions energy: -586.882
where: short stacking energy: -253.267
Base-Backbone interact. energy: 0.946
local terms energy: -245.487166
where:
bonds (distance) C4'-P energy: -52.164
bonds (distance) P-C4' energy: -47.024
flat angles C4'-P-C4' energy: -55.523
flat angles P-C4'-P energy: -30.855
tors. eta vs tors. theta energy: -59.921
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1219.580276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.580276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.957063 (E_RNA)
where:
Base-Base interactions energy: -865.341
where: short stacking energy: -347.321
Base-Backbone interact. energy: 0.871
local terms energy: -355.487298
where:
bonds (distance) C4'-P energy: -70.641
bonds (distance) P-C4' energy: -61.198
flat angles C4'-P-C4' energy: -82.589
flat angles P-C4'-P energy: -46.373
tors. eta vs tors. theta energy: -94.686
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1173.216652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.216652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.497035 (E_RNA)
where:
Base-Base interactions energy: -822.300
where: short stacking energy: -353.934
Base-Backbone interact. energy: 0.321
local terms energy: -351.518505
where:
bonds (distance) C4'-P energy: -65.514
bonds (distance) P-C4' energy: -65.253
flat angles C4'-P-C4' energy: -77.592
flat angles P-C4'-P energy: -49.689
tors. eta vs tors. theta energy: -93.470
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1082.551995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.551995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.341142 (E_RNA)
where:
Base-Base interactions energy: -755.178
where: short stacking energy: -308.196
Base-Backbone interact. energy: 0.591
local terms energy: -328.753865
where:
bonds (distance) C4'-P energy: -56.061
bonds (distance) P-C4' energy: -64.627
flat angles C4'-P-C4' energy: -79.237
flat angles P-C4'-P energy: -44.767
tors. eta vs tors. theta energy: -84.062
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1033.368385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.368385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.689759 (E_RNA)
where:
Base-Base interactions energy: -717.529
where: short stacking energy: -298.963
Base-Backbone interact. energy: -0.853
local terms energy: -315.307836
where:
bonds (distance) C4'-P energy: -63.399
bonds (distance) P-C4' energy: -60.576
flat angles C4'-P-C4' energy: -64.754
flat angles P-C4'-P energy: -50.129
tors. eta vs tors. theta energy: -76.450
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1035.549797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.549797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.488677 (E_RNA)
where:
Base-Base interactions energy: -722.402
where: short stacking energy: -288.775
Base-Backbone interact. energy: 3.753
local terms energy: -318.840558
where:
bonds (distance) C4'-P energy: -60.662
bonds (distance) P-C4' energy: -68.323
flat angles C4'-P-C4' energy: -61.993
flat angles P-C4'-P energy: -47.468
tors. eta vs tors. theta energy: -80.394
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -982.433642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.433642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.946215 (E_RNA)
where:
Base-Base interactions energy: -687.232
where: short stacking energy: -298.404
Base-Backbone interact. energy: -0.734
local terms energy: -296.980344
where:
bonds (distance) C4'-P energy: -60.256
bonds (distance) P-C4' energy: -54.644
flat angles C4'-P-C4' energy: -63.120
flat angles P-C4'-P energy: -45.137
tors. eta vs tors. theta energy: -73.824
Dist. restrs. and SS energy: 2.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -901.301207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.301207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.223982 (E_RNA)
where:
Base-Base interactions energy: -609.563
where: short stacking energy: -236.606
Base-Backbone interact. energy: -2.917
local terms energy: -289.743534
where:
bonds (distance) C4'-P energy: -51.299
bonds (distance) P-C4' energy: -60.299
flat angles C4'-P-C4' energy: -72.034
flat angles P-C4'-P energy: -50.882
tors. eta vs tors. theta energy: -55.230
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -892.875210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.875210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.383599 (E_RNA)
where:
Base-Base interactions energy: -613.486
where: short stacking energy: -248.949
Base-Backbone interact. energy: -0.253
local terms energy: -279.644893
where:
bonds (distance) C4'-P energy: -52.446
bonds (distance) P-C4' energy: -58.068
flat angles C4'-P-C4' energy: -65.890
flat angles P-C4'-P energy: -46.187
tors. eta vs tors. theta energy: -57.053
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -831.397266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.397266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.897001 (E_RNA)
where:
Base-Base interactions energy: -564.024
where: short stacking energy: -223.039
Base-Backbone interact. energy: 2.342
local terms energy: -271.215218
where:
bonds (distance) C4'-P energy: -52.586
bonds (distance) P-C4' energy: -69.624
flat angles C4'-P-C4' energy: -60.109
flat angles P-C4'-P energy: -36.624
tors. eta vs tors. theta energy: -52.273
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -789.244002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.244002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.823397 (E_RNA)
where:
Base-Base interactions energy: -551.658
where: short stacking energy: -213.686
Base-Backbone interact. energy: -1.127
local terms energy: -239.038494
where:
bonds (distance) C4'-P energy: -60.733
bonds (distance) P-C4' energy: -59.002
flat angles C4'-P-C4' energy: -40.689
flat angles P-C4'-P energy: -33.004
tors. eta vs tors. theta energy: -45.611
Dist. restrs. and SS energy: 2.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1213.133675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.133675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.376339 (E_RNA)
where:
Base-Base interactions energy: -844.433
where: short stacking energy: -348.826
Base-Backbone interact. energy: -2.990
local terms energy: -365.952928
where:
bonds (distance) C4'-P energy: -62.380
bonds (distance) P-C4' energy: -65.622
flat angles C4'-P-C4' energy: -86.590
flat angles P-C4'-P energy: -56.316
tors. eta vs tors. theta energy: -95.045
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1149.911289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.911289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.287558 (E_RNA)
where:
Base-Base interactions energy: -796.405
where: short stacking energy: -325.259
Base-Backbone interact. energy: 0.298
local terms energy: -354.181009
where:
bonds (distance) C4'-P energy: -68.980
bonds (distance) P-C4' energy: -71.921
flat angles C4'-P-C4' energy: -70.891
flat angles P-C4'-P energy: -53.840
tors. eta vs tors. theta energy: -88.548
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1079.846715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.846715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.738141 (E_RNA)
where:
Base-Base interactions energy: -772.662
where: short stacking energy: -315.576
Base-Backbone interact. energy: -0.156
local terms energy: -307.919548
where:
bonds (distance) C4'-P energy: -60.386
bonds (distance) P-C4' energy: -59.903
flat angles C4'-P-C4' energy: -68.915
flat angles P-C4'-P energy: -39.851
tors. eta vs tors. theta energy: -78.863
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1014.902263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.902263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.192416 (E_RNA)
where:
Base-Base interactions energy: -680.060
where: short stacking energy: -294.227
Base-Backbone interact. energy: 1.013
local terms energy: -336.145283
where:
bonds (distance) C4'-P energy: -66.829
bonds (distance) P-C4' energy: -62.368
flat angles C4'-P-C4' energy: -76.874
flat angles P-C4'-P energy: -50.516
tors. eta vs tors. theta energy: -79.559
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1004.793511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.793511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.198411 (E_RNA)
where:
Base-Base interactions energy: -694.989
where: short stacking energy: -275.291
Base-Backbone interact. energy: -0.967
local terms energy: -309.242358
where:
bonds (distance) C4'-P energy: -58.334
bonds (distance) P-C4' energy: -62.977
flat angles C4'-P-C4' energy: -67.112
flat angles P-C4'-P energy: -42.025
tors. eta vs tors. theta energy: -78.794
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -950.950382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.950382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.435089 (E_RNA)
where:
Base-Base interactions energy: -666.766
where: short stacking energy: -289.401
Base-Backbone interact. energy: -1.291
local terms energy: -283.378318
where:
bonds (distance) C4'-P energy: -54.369
bonds (distance) P-C4' energy: -45.865
flat angles C4'-P-C4' energy: -67.506
flat angles P-C4'-P energy: -42.686
tors. eta vs tors. theta energy: -72.952
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -903.744883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.744883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.118052 (E_RNA)
where:
Base-Base interactions energy: -614.949
where: short stacking energy: -266.962
Base-Backbone interact. energy: 1.169
local terms energy: -291.337633
where:
bonds (distance) C4'-P energy: -60.744
bonds (distance) P-C4' energy: -64.069
flat angles C4'-P-C4' energy: -61.808
flat angles P-C4'-P energy: -41.425
tors. eta vs tors. theta energy: -63.292
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -891.540004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.540004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.495047 (E_RNA)
where:
Base-Base interactions energy: -618.529
where: short stacking energy: -257.305
Base-Backbone interact. energy: 2.950
local terms energy: -276.916069
where:
bonds (distance) C4'-P energy: -65.419
bonds (distance) P-C4' energy: -56.071
flat angles C4'-P-C4' energy: -56.827
flat angles P-C4'-P energy: -31.945
tors. eta vs tors. theta energy: -66.653
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -882.620589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.620589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.471460 (E_RNA)
where:
Base-Base interactions energy: -605.322
where: short stacking energy: -252.841
Base-Backbone interact. energy: -3.631
local terms energy: -274.518756
where:
bonds (distance) C4'-P energy: -68.190
bonds (distance) P-C4' energy: -47.366
flat angles C4'-P-C4' energy: -63.438
flat angles P-C4'-P energy: -31.561
tors. eta vs tors. theta energy: -63.964
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -783.673946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.673946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.850094 (E_RNA)
where:
Base-Base interactions energy: -530.749
where: short stacking energy: -210.366
Base-Backbone interact. energy: 0.133
local terms energy: -256.234485
where:
bonds (distance) C4'-P energy: -58.732
bonds (distance) P-C4' energy: -64.788
flat angles C4'-P-C4' energy: -53.870
flat angles P-C4'-P energy: -29.696
tors. eta vs tors. theta energy: -49.147
Dist. restrs. and SS energy: 3.176 (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: 1
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1213.650107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.650107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.295815 (E_RNA)
where:
Base-Base interactions energy: -848.320
where: short stacking energy: -356.601
Base-Backbone interact. energy: -0.693
local terms energy: -365.282088
where:
bonds (distance) C4'-P energy: -72.604
bonds (distance) P-C4' energy: -69.200
flat angles C4'-P-C4' energy: -72.622
flat angles P-C4'-P energy: -62.726
tors. eta vs tors. theta energy: -88.130
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1155.900898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.900898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.300430 (E_RNA)
where:
Base-Base interactions energy: -811.564
where: short stacking energy: -332.299
Base-Backbone interact. energy: 2.312
local terms energy: -347.048506
where:
bonds (distance) C4'-P energy: -64.812
bonds (distance) P-C4' energy: -62.034
flat angles C4'-P-C4' energy: -78.714
flat angles P-C4'-P energy: -51.262
tors. eta vs tors. theta energy: -90.227
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1074.771491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.771491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.001183 (E_RNA)
where:
Base-Base interactions energy: -740.398
where: short stacking energy: -294.563
Base-Backbone interact. energy: -2.172
local terms energy: -332.430979
where:
bonds (distance) C4'-P energy: -69.584
bonds (distance) P-C4' energy: -69.470
flat angles C4'-P-C4' energy: -67.256
flat angles P-C4'-P energy: -46.704
tors. eta vs tors. theta energy: -79.416
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1027.499398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.499398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.381321 (E_RNA)
where:
Base-Base interactions energy: -716.644
where: short stacking energy: -318.246
Base-Backbone interact. energy: -0.931
local terms energy: -310.806223
where:
bonds (distance) C4'-P energy: -54.511
bonds (distance) P-C4' energy: -56.233
flat angles C4'-P-C4' energy: -72.872
flat angles P-C4'-P energy: -53.167
tors. eta vs tors. theta energy: -74.023
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -997.699419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.699419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.483484 (E_RNA)
where:
Base-Base interactions energy: -685.055
where: short stacking energy: -311.706
Base-Backbone interact. energy: -1.672
local terms energy: -313.399902
where:
bonds (distance) C4'-P energy: -52.322
bonds (distance) P-C4' energy: -65.452
flat angles C4'-P-C4' energy: -70.993
flat angles P-C4'-P energy: -44.829
tors. eta vs tors. theta energy: -79.804
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -957.505922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.505922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.419049 (E_RNA)
where:
Base-Base interactions energy: -664.472
where: short stacking energy: -273.960
Base-Backbone interact. energy: -1.467
local terms energy: -292.479435
where:
bonds (distance) C4'-P energy: -47.833
bonds (distance) P-C4' energy: -65.139
flat angles C4'-P-C4' energy: -64.093
flat angles P-C4'-P energy: -38.900
tors. eta vs tors. theta energy: -76.515
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -902.041613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.041613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.967125 (E_RNA)
where:
Base-Base interactions energy: -619.402
where: short stacking energy: -260.317
Base-Backbone interact. energy: -1.094
local terms energy: -283.470997
where:
bonds (distance) C4'-P energy: -52.398
bonds (distance) P-C4' energy: -68.564
flat angles C4'-P-C4' energy: -68.357
flat angles P-C4'-P energy: -33.075
tors. eta vs tors. theta energy: -61.077
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: 8, replica: 5
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -851.948083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.948083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.864663 (E_RNA)
where:
Base-Base interactions energy: -595.882
where: short stacking energy: -249.280
Base-Backbone interact. energy: 1.386
local terms energy: -258.368972
where:
bonds (distance) C4'-P energy: -41.689
bonds (distance) P-C4' energy: -56.349
flat angles C4'-P-C4' energy: -60.776
flat angles P-C4'-P energy: -42.472
tors. eta vs tors. theta energy: -57.084
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -871.276908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.276908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.172701 (E_RNA)
where:
Base-Base interactions energy: -606.661
where: short stacking energy: -257.194
Base-Backbone interact. energy: 0.629
local terms energy: -268.140908
where:
bonds (distance) C4'-P energy: -50.423
bonds (distance) P-C4' energy: -55.868
flat angles C4'-P-C4' energy: -57.697
flat angles P-C4'-P energy: -34.903
tors. eta vs tors. theta energy: -69.250
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: 10, replica: 3
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -796.185908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.185908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.139599 (E_RNA)
where:
Base-Base interactions energy: -543.960
where: short stacking energy: -218.939
Base-Backbone interact. energy: -0.482
local terms energy: -252.697606
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -54.297
flat angles C4'-P-C4' energy: -53.288
flat angles P-C4'-P energy: -33.197
tors. eta vs tors. theta energy: -49.644
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: 1, replica: 1
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1213.897223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.897223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.434488 (E_RNA)
where:
Base-Base interactions energy: -850.220
where: short stacking energy: -343.308
Base-Backbone interact. energy: -0.290
local terms energy: -363.923773
where:
bonds (distance) C4'-P energy: -69.185
bonds (distance) P-C4' energy: -72.224
flat angles C4'-P-C4' energy: -67.829
flat angles P-C4'-P energy: -56.763
tors. eta vs tors. theta energy: -97.922
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1143.903911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.903911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.280867 (E_RNA)
where:
Base-Base interactions energy: -803.008
where: short stacking energy: -319.548
Base-Backbone interact. energy: -1.953
local terms energy: -339.319590
where:
bonds (distance) C4'-P energy: -60.770
bonds (distance) P-C4' energy: -67.712
flat angles C4'-P-C4' energy: -71.332
flat angles P-C4'-P energy: -54.888
tors. eta vs tors. theta energy: -84.618
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1132.969302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.969302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.616060 (E_RNA)
where:
Base-Base interactions energy: -777.988
where: short stacking energy: -344.245
Base-Backbone interact. energy: -0.711
local terms energy: -354.916616
where:
bonds (distance) C4'-P energy: -59.214
bonds (distance) P-C4' energy: -66.800
flat angles C4'-P-C4' energy: -76.677
flat angles P-C4'-P energy: -55.910
tors. eta vs tors. theta energy: -96.316
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -1022.798343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.798343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.938122 (E_RNA)
where:
Base-Base interactions energy: -723.293
where: short stacking energy: -305.865
Base-Backbone interact. energy: -0.811
local terms energy: -299.834258
where:
bonds (distance) C4'-P energy: -60.165
bonds (distance) P-C4' energy: -64.649
flat angles C4'-P-C4' energy: -62.110
flat angles P-C4'-P energy: -33.028
tors. eta vs tors. theta energy: -79.882
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1017.305367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.305367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.632732 (E_RNA)
where:
Base-Base interactions energy: -698.809
where: short stacking energy: -295.051
Base-Backbone interact. energy: -0.900
local terms energy: -317.924103
where:
bonds (distance) C4'-P energy: -61.094
bonds (distance) P-C4' energy: -58.505
flat angles C4'-P-C4' energy: -66.725
flat angles P-C4'-P energy: -47.928
tors. eta vs tors. theta energy: -83.672
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -943.206044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.206044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.704762 (E_RNA)
where:
Base-Base interactions energy: -641.584
where: short stacking energy: -272.900
Base-Backbone interact. energy: -1.607
local terms energy: -300.513302
where:
bonds (distance) C4'-P energy: -54.384
bonds (distance) P-C4' energy: -64.395
flat angles C4'-P-C4' energy: -70.546
flat angles P-C4'-P energy: -46.223
tors. eta vs tors. theta energy: -64.964
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -922.774936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.774936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.336215 (E_RNA)
where:
Base-Base interactions energy: -649.689
where: short stacking energy: -254.693
Base-Backbone interact. energy: -0.874
local terms energy: -272.773129
where:
bonds (distance) C4'-P energy: -48.756
bonds (distance) P-C4' energy: -58.306
flat angles C4'-P-C4' energy: -63.106
flat angles P-C4'-P energy: -39.387
tors. eta vs tors. theta energy: -63.218
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -889.599981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.599981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.256281 (E_RNA)
where:
Base-Base interactions energy: -585.380
where: short stacking energy: -255.239
Base-Backbone interact. energy: -0.793
local terms energy: -308.083854
where:
bonds (distance) C4'-P energy: -61.320
bonds (distance) P-C4' energy: -66.462
flat angles C4'-P-C4' energy: -63.501
flat angles P-C4'-P energy: -45.009
tors. eta vs tors. theta energy: -71.792
Dist. restrs. and SS energy: 4.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -833.154051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.154051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.136532 (E_RNA)
where:
Base-Base interactions energy: -591.333
where: short stacking energy: -241.646
Base-Backbone interact. energy: -1.728
local terms energy: -241.075855
where:
bonds (distance) C4'-P energy: -49.774
bonds (distance) P-C4' energy: -54.949
flat angles C4'-P-C4' energy: -57.252
flat angles P-C4'-P energy: -33.038
tors. eta vs tors. theta energy: -46.062
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -773.357523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.357523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.582047 (E_RNA)
where:
Base-Base interactions energy: -530.848
where: short stacking energy: -205.320
Base-Backbone interact. energy: 9.109
local terms energy: -255.842816
where:
bonds (distance) C4'-P energy: -52.426
bonds (distance) P-C4' energy: -55.409
flat angles C4'-P-C4' energy: -61.372
flat angles P-C4'-P energy: -43.939
tors. eta vs tors. theta energy: -42.697
Dist. restrs. and SS energy: 4.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1206.365063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.365063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.122190 (E_RNA)
where:
Base-Base interactions energy: -850.672
where: short stacking energy: -359.230
Base-Backbone interact. energy: -1.410
local terms energy: -355.040215
where:
bonds (distance) C4'-P energy: -63.313
bonds (distance) P-C4' energy: -66.086
flat angles C4'-P-C4' energy: -77.458
flat angles P-C4'-P energy: -48.449
tors. eta vs tors. theta energy: -99.734
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1152.578845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.578845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.078209 (E_RNA)
where:
Base-Base interactions energy: -803.192
where: short stacking energy: -324.645
Base-Backbone interact. energy: -0.795
local terms energy: -349.090650
where:
bonds (distance) C4'-P energy: -64.701
bonds (distance) P-C4' energy: -69.916
flat angles C4'-P-C4' energy: -73.850
flat angles P-C4'-P energy: -49.510
tors. eta vs tors. theta energy: -91.114
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1140.296496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.296496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.868223 (E_RNA)
where:
Base-Base interactions energy: -791.166
where: short stacking energy: -326.145
Base-Backbone interact. energy: -0.442
local terms energy: -349.260755
where:
bonds (distance) C4'-P energy: -66.169
bonds (distance) P-C4' energy: -66.247
flat angles C4'-P-C4' energy: -73.510
flat angles P-C4'-P energy: -43.093
tors. eta vs tors. theta energy: -100.242
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1036.141051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.141051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.688745 (E_RNA)
where:
Base-Base interactions energy: -714.734
where: short stacking energy: -307.127
Base-Backbone interact. energy: -0.601
local terms energy: -321.559057
where:
bonds (distance) C4'-P energy: -59.751
bonds (distance) P-C4' energy: -68.894
flat angles C4'-P-C4' energy: -65.786
flat angles P-C4'-P energy: -48.000
tors. eta vs tors. theta energy: -79.127
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -985.920831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.920831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.133639 (E_RNA)
where:
Base-Base interactions energy: -663.082
where: short stacking energy: -286.675
Base-Backbone interact. energy: -1.152
local terms energy: -321.900458
where:
bonds (distance) C4'-P energy: -52.298
bonds (distance) P-C4' energy: -67.276
flat angles C4'-P-C4' energy: -81.545
flat angles P-C4'-P energy: -47.868
tors. eta vs tors. theta energy: -72.913
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -992.438347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.438347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.292161 (E_RNA)
where:
Base-Base interactions energy: -684.803
where: short stacking energy: -303.790
Base-Backbone interact. energy: 1.431
local terms energy: -309.920694
where:
bonds (distance) C4'-P energy: -54.714
bonds (distance) P-C4' energy: -55.501
flat angles C4'-P-C4' energy: -68.103
flat angles P-C4'-P energy: -46.493
tors. eta vs tors. theta energy: -85.110
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -911.141093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.141093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.960829 (E_RNA)
where:
Base-Base interactions energy: -628.957
where: short stacking energy: -265.984
Base-Backbone interact. energy: -0.209
local terms energy: -282.794758
where:
bonds (distance) C4'-P energy: -46.701
bonds (distance) P-C4' energy: -64.340
flat angles C4'-P-C4' energy: -63.881
flat angles P-C4'-P energy: -44.912
tors. eta vs tors. theta energy: -62.962
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -880.590372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.590372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.190026 (E_RNA)
where:
Base-Base interactions energy: -622.077
where: short stacking energy: -255.068
Base-Backbone interact. energy: 2.961
local terms energy: -262.073986
where:
bonds (distance) C4'-P energy: -61.846
bonds (distance) P-C4' energy: -55.496
flat angles C4'-P-C4' energy: -58.217
flat angles P-C4'-P energy: -33.904
tors. eta vs tors. theta energy: -52.611
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -818.393587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.393587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.271272 (E_RNA)
where:
Base-Base interactions energy: -579.013
where: short stacking energy: -247.297
Base-Backbone interact. energy: 2.737
local terms energy: -249.994895
where:
bonds (distance) C4'-P energy: -41.716
bonds (distance) P-C4' energy: -53.647
flat angles C4'-P-C4' energy: -58.359
flat angles P-C4'-P energy: -40.511
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 7.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -818.727462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.727462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.942600 (E_RNA)
where:
Base-Base interactions energy: -553.892
where: short stacking energy: -234.626
Base-Backbone interact. energy: 0.456
local terms energy: -268.506764
where:
bonds (distance) C4'-P energy: -55.243
bonds (distance) P-C4' energy: -54.858
flat angles C4'-P-C4' energy: -62.801
flat angles P-C4'-P energy: -43.313
tors. eta vs tors. theta energy: -52.292
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: 1, replica: 1
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1205.822452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.822452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.152669 (E_RNA)
where:
Base-Base interactions energy: -848.853
where: short stacking energy: -342.286
Base-Backbone interact. energy: -0.688
local terms energy: -356.612396
where:
bonds (distance) C4'-P energy: -67.925
bonds (distance) P-C4' energy: -57.519
flat angles C4'-P-C4' energy: -78.829
flat angles P-C4'-P energy: -54.251
tors. eta vs tors. theta energy: -98.089
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1146.816858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.816858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.718457 (E_RNA)
where:
Base-Base interactions energy: -802.781
where: short stacking energy: -340.940
Base-Backbone interact. energy: -0.914
local terms energy: -344.023569
where:
bonds (distance) C4'-P energy: -49.128
bonds (distance) P-C4' energy: -69.482
flat angles C4'-P-C4' energy: -73.014
flat angles P-C4'-P energy: -53.783
tors. eta vs tors. theta energy: -98.616
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: 3, replica: 10
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1146.822307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.822307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.574812 (E_RNA)
where:
Base-Base interactions energy: -799.182
where: short stacking energy: -323.529
Base-Backbone interact. energy: -1.122
local terms energy: -347.270747
where:
bonds (distance) C4'-P energy: -59.773
bonds (distance) P-C4' energy: -66.621
flat angles C4'-P-C4' energy: -76.598
flat angles P-C4'-P energy: -50.881
tors. eta vs tors. theta energy: -93.397
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1020.369543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.369543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.010224 (E_RNA)
where:
Base-Base interactions energy: -687.245
where: short stacking energy: -302.690
Base-Backbone interact. energy: -1.538
local terms energy: -332.249587
where:
bonds (distance) C4'-P energy: -53.281
bonds (distance) P-C4' energy: -58.453
flat angles C4'-P-C4' energy: -74.623
flat angles P-C4'-P energy: -59.862
tors. eta vs tors. theta energy: -86.030
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -978.438466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.438466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.834476 (E_RNA)
where:
Base-Base interactions energy: -667.513
where: short stacking energy: -278.303
Base-Backbone interact. energy: 0.527
local terms energy: -311.848647
where:
bonds (distance) C4'-P energy: -58.369
bonds (distance) P-C4' energy: -70.945
flat angles C4'-P-C4' energy: -67.028
flat angles P-C4'-P energy: -41.942
tors. eta vs tors. theta energy: -73.565
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -1002.813878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.813878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.249703 (E_RNA)
where:
Base-Base interactions energy: -681.399
where: short stacking energy: -290.442
Base-Backbone interact. energy: -0.855
local terms energy: -320.994917
where:
bonds (distance) C4'-P energy: -64.802
bonds (distance) P-C4' energy: -53.787
flat angles C4'-P-C4' energy: -66.073
flat angles P-C4'-P energy: -55.376
tors. eta vs tors. theta energy: -80.956
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -928.775079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.775079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.634288 (E_RNA)
where:
Base-Base interactions energy: -648.436
where: short stacking energy: -277.248
Base-Backbone interact. energy: -1.652
local terms energy: -279.546149
where:
bonds (distance) C4'-P energy: -51.964
bonds (distance) P-C4' energy: -56.643
flat angles C4'-P-C4' energy: -60.814
flat angles P-C4'-P energy: -40.527
tors. eta vs tors. theta energy: -69.598
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -852.012814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.012814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.058711 (E_RNA)
where:
Base-Base interactions energy: -590.901
where: short stacking energy: -236.907
Base-Backbone interact. energy: 4.068
local terms energy: -266.225230
where:
bonds (distance) C4'-P energy: -50.321
bonds (distance) P-C4' energy: -59.154
flat angles C4'-P-C4' energy: -48.910
flat angles P-C4'-P energy: -43.123
tors. eta vs tors. theta energy: -64.717
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -867.866572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.866572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.230424 (E_RNA)
where:
Base-Base interactions energy: -609.151
where: short stacking energy: -242.151
Base-Backbone interact. energy: -0.632
local terms energy: -259.447443
where:
bonds (distance) C4'-P energy: -43.726
bonds (distance) P-C4' energy: -57.377
flat angles C4'-P-C4' energy: -64.808
flat angles P-C4'-P energy: -38.532
tors. eta vs tors. theta energy: -55.004
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: 10, replica: 5
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -805.160988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.160988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.346375 (E_RNA)
where:
Base-Base interactions energy: -562.384
where: short stacking energy: -217.505
Base-Backbone interact. energy: 0.273
local terms energy: -246.235190
where:
bonds (distance) C4'-P energy: -59.881
bonds (distance) P-C4' energy: -60.033
flat angles C4'-P-C4' energy: -54.502
flat angles P-C4'-P energy: -36.393
tors. eta vs tors. theta energy: -35.426
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1207.029244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.029244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.713343 (E_RNA)
where:
Base-Base interactions energy: -846.848
where: short stacking energy: -366.595
Base-Backbone interact. energy: -0.346
local terms energy: -360.519015
where:
bonds (distance) C4'-P energy: -69.839
bonds (distance) P-C4' energy: -61.165
flat angles C4'-P-C4' energy: -79.121
flat angles P-C4'-P energy: -51.012
tors. eta vs tors. theta energy: -99.382
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1161.876419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.876419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.142859 (E_RNA)
where:
Base-Base interactions energy: -806.554
where: short stacking energy: -337.861
Base-Backbone interact. energy: -0.762
local terms energy: -354.826875
where:
bonds (distance) C4'-P energy: -69.772
bonds (distance) P-C4' energy: -66.770
flat angles C4'-P-C4' energy: -76.990
flat angles P-C4'-P energy: -41.692
tors. eta vs tors. theta energy: -99.603
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1127.354022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.354022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.375649 (E_RNA)
where:
Base-Base interactions energy: -783.329
where: short stacking energy: -319.161
Base-Backbone interact. energy: -0.284
local terms energy: -344.762689
where:
bonds (distance) C4'-P energy: -62.312
bonds (distance) P-C4' energy: -72.720
flat angles C4'-P-C4' energy: -73.063
flat angles P-C4'-P energy: -48.052
tors. eta vs tors. theta energy: -88.616
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1010.120592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.120592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.581332 (E_RNA)
where:
Base-Base interactions energy: -690.253
where: short stacking energy: -271.967
Base-Backbone interact. energy: -1.151
local terms energy: -319.177031
where:
bonds (distance) C4'-P energy: -64.061
bonds (distance) P-C4' energy: -65.724
flat angles C4'-P-C4' energy: -67.278
flat angles P-C4'-P energy: -48.436
tors. eta vs tors. theta energy: -73.678
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -975.928474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.928474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.727904 (E_RNA)
where:
Base-Base interactions energy: -676.333
where: short stacking energy: -282.907
Base-Backbone interact. energy: 0.959
local terms energy: -302.353479
where:
bonds (distance) C4'-P energy: -54.434
bonds (distance) P-C4' energy: -56.913
flat angles C4'-P-C4' energy: -71.656
flat angles P-C4'-P energy: -51.377
tors. eta vs tors. theta energy: -67.974
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: 6, replica: 2
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -964.533701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.533701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.403814 (E_RNA)
where:
Base-Base interactions energy: -663.522
where: short stacking energy: -277.978
Base-Backbone interact. energy: -1.207
local terms energy: -300.675399
where:
bonds (distance) C4'-P energy: -51.224
bonds (distance) P-C4' energy: -74.379
flat angles C4'-P-C4' energy: -65.887
flat angles P-C4'-P energy: -42.616
tors. eta vs tors. theta energy: -66.570
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -930.374337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.374337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.088077 (E_RNA)
where:
Base-Base interactions energy: -630.435
where: short stacking energy: -249.722
Base-Backbone interact. energy: -0.682
local terms energy: -299.971170
where:
bonds (distance) C4'-P energy: -53.641
bonds (distance) P-C4' energy: -65.773
flat angles C4'-P-C4' energy: -66.301
flat angles P-C4'-P energy: -52.535
tors. eta vs tors. theta energy: -61.720
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -832.709662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.709662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.120971 (E_RNA)
where:
Base-Base interactions energy: -599.783
where: short stacking energy: -254.480
Base-Backbone interact. energy: 3.914
local terms energy: -242.252213
where:
bonds (distance) C4'-P energy: -48.851
bonds (distance) P-C4' energy: -43.684
flat angles C4'-P-C4' energy: -68.226
flat angles P-C4'-P energy: -33.809
tors. eta vs tors. theta energy: -47.682
Dist. restrs. and SS energy: 5.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -854.527247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.527247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.208348 (E_RNA)
where:
Base-Base interactions energy: -588.539
where: short stacking energy: -230.717
Base-Backbone interact. energy: -0.423
local terms energy: -267.245438
where:
bonds (distance) C4'-P energy: -48.521
bonds (distance) P-C4' energy: -56.734
flat angles C4'-P-C4' energy: -64.562
flat angles P-C4'-P energy: -37.877
tors. eta vs tors. theta energy: -59.552
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -785.602715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.602715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.620535 (E_RNA)
where:
Base-Base interactions energy: -566.557
where: short stacking energy: -226.082
Base-Backbone interact. energy: -0.186
local terms energy: -220.877721
where:
bonds (distance) C4'-P energy: -40.461
bonds (distance) P-C4' energy: -56.915
flat angles C4'-P-C4' energy: -52.870
flat angles P-C4'-P energy: -30.690
tors. eta vs tors. theta energy: -39.942
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: 1, replica: 1
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1209.341670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.341670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.818870 (E_RNA)
where:
Base-Base interactions energy: -835.594
where: short stacking energy: -352.377
Base-Backbone interact. energy: -0.445
local terms energy: -373.779695
where:
bonds (distance) C4'-P energy: -72.843
bonds (distance) P-C4' energy: -66.220
flat angles C4'-P-C4' energy: -75.335
flat angles P-C4'-P energy: -52.817
tors. eta vs tors. theta energy: -106.564
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1177.690173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.690173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.150843 (E_RNA)
where:
Base-Base interactions energy: -824.863
where: short stacking energy: -329.541
Base-Backbone interact. energy: -0.851
local terms energy: -352.436692
where:
bonds (distance) C4'-P energy: -64.025
bonds (distance) P-C4' energy: -68.732
flat angles C4'-P-C4' energy: -75.812
flat angles P-C4'-P energy: -52.752
tors. eta vs tors. theta energy: -91.116
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1127.914511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.914511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.843526 (E_RNA)
where:
Base-Base interactions energy: -774.542
where: short stacking energy: -343.363
Base-Backbone interact. energy: 0.041
local terms energy: -354.343308
where:
bonds (distance) C4'-P energy: -61.028
bonds (distance) P-C4' energy: -62.059
flat angles C4'-P-C4' energy: -73.959
flat angles P-C4'-P energy: -55.559
tors. eta vs tors. theta energy: -101.739
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: 4, replica: 4
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1031.270915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.270915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.811641 (E_RNA)
where:
Base-Base interactions energy: -703.353
where: short stacking energy: -289.005
Base-Backbone interact. energy: -0.203
local terms energy: -328.255138
where:
bonds (distance) C4'-P energy: -64.324
bonds (distance) P-C4' energy: -64.300
flat angles C4'-P-C4' energy: -76.582
flat angles P-C4'-P energy: -47.300
tors. eta vs tors. theta energy: -75.750
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -998.898994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.898994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.677855 (E_RNA)
where:
Base-Base interactions energy: -692.566
where: short stacking energy: -283.211
Base-Backbone interact. energy: -0.784
local terms energy: -306.327706
where:
bonds (distance) C4'-P energy: -56.832
bonds (distance) P-C4' energy: -62.546
flat angles C4'-P-C4' energy: -69.904
flat angles P-C4'-P energy: -43.144
tors. eta vs tors. theta energy: -73.901
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -978.312158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.312158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.239012 (E_RNA)
where:
Base-Base interactions energy: -683.870
where: short stacking energy: -295.125
Base-Backbone interact. energy: 0.010
local terms energy: -295.378427
where:
bonds (distance) C4'-P energy: -52.865
bonds (distance) P-C4' energy: -58.527
flat angles C4'-P-C4' energy: -76.573
flat angles P-C4'-P energy: -39.059
tors. eta vs tors. theta energy: -68.355
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -937.930425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.930425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.294890 (E_RNA)
where:
Base-Base interactions energy: -660.647
where: short stacking energy: -264.452
Base-Backbone interact. energy: -0.695
local terms energy: -277.952929
where:
bonds (distance) C4'-P energy: -55.682
bonds (distance) P-C4' energy: -65.616
flat angles C4'-P-C4' energy: -55.702
flat angles P-C4'-P energy: -37.149
tors. eta vs tors. theta energy: -63.805
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: 8, replica: 3
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -843.865098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.865098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.070746 (E_RNA)
where:
Base-Base interactions energy: -575.065
where: short stacking energy: -227.547
Base-Backbone interact. energy: -0.378
local terms energy: -272.627450
where:
bonds (distance) C4'-P energy: -51.837
bonds (distance) P-C4' energy: -62.879
flat angles C4'-P-C4' energy: -71.221
flat angles P-C4'-P energy: -35.150
tors. eta vs tors. theta energy: -51.541
Dist. restrs. and SS energy: 4.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -818.068454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.068454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.486430 (E_RNA)
where:
Base-Base interactions energy: -571.895
where: short stacking energy: -230.095
Base-Backbone interact. energy: -0.699
local terms energy: -249.891795
where:
bonds (distance) C4'-P energy: -52.378
bonds (distance) P-C4' energy: -40.667
flat angles C4'-P-C4' energy: -67.197
flat angles P-C4'-P energy: -33.486
tors. eta vs tors. theta energy: -56.164
Dist. restrs. and SS energy: 4.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -775.629187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.629187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.016161 (E_RNA)
where:
Base-Base interactions energy: -551.142
where: short stacking energy: -221.060
Base-Backbone interact. energy: 0.320
local terms energy: -235.194412
where:
bonds (distance) C4'-P energy: -45.207
bonds (distance) P-C4' energy: -54.272
flat angles C4'-P-C4' energy: -48.631
flat angles P-C4'-P energy: -37.479
tors. eta vs tors. theta energy: -49.605
Dist. restrs. and SS energy: 10.387 (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: 9
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1214.386907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.386907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.837186 (E_RNA)
where:
Base-Base interactions energy: -847.568
where: short stacking energy: -349.144
Base-Backbone interact. energy: -0.760
local terms energy: -366.509231
where:
bonds (distance) C4'-P energy: -69.255
bonds (distance) P-C4' energy: -69.589
flat angles C4'-P-C4' energy: -76.803
flat angles P-C4'-P energy: -49.211
tors. eta vs tors. theta energy: -101.652
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1169.191702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.191702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.760830 (E_RNA)
where:
Base-Base interactions energy: -814.956
where: short stacking energy: -347.564
Base-Backbone interact. energy: -1.909
local terms energy: -352.895380
where:
bonds (distance) C4'-P energy: -58.930
bonds (distance) P-C4' energy: -74.271
flat angles C4'-P-C4' energy: -74.032
flat angles P-C4'-P energy: -45.323
tors. eta vs tors. theta energy: -100.339
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1121.354361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.354361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.912788 (E_RNA)
where:
Base-Base interactions energy: -774.741
where: short stacking energy: -329.830
Base-Backbone interact. energy: 3.172
local terms energy: -350.343578
where:
bonds (distance) C4'-P energy: -64.357
bonds (distance) P-C4' energy: -66.313
flat angles C4'-P-C4' energy: -79.629
flat angles P-C4'-P energy: -50.961
tors. eta vs tors. theta energy: -89.083
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1031.874336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.874336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.190713 (E_RNA)
where:
Base-Base interactions energy: -692.993
where: short stacking energy: -296.084
Base-Backbone interact. energy: -0.958
local terms energy: -338.239532
where:
bonds (distance) C4'-P energy: -60.294
bonds (distance) P-C4' energy: -69.991
flat angles C4'-P-C4' energy: -71.758
flat angles P-C4'-P energy: -50.716
tors. eta vs tors. theta energy: -85.480
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -995.997933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.997933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.218995 (E_RNA)
where:
Base-Base interactions energy: -691.019
where: short stacking energy: -302.616
Base-Backbone interact. energy: -0.590
local terms energy: -307.611011
where:
bonds (distance) C4'-P energy: -53.185
bonds (distance) P-C4' energy: -61.126
flat angles C4'-P-C4' energy: -67.594
flat angles P-C4'-P energy: -45.509
tors. eta vs tors. theta energy: -80.198
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -975.120393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.120393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.779296 (E_RNA)
where:
Base-Base interactions energy: -682.264
where: short stacking energy: -279.066
Base-Backbone interact. energy: -0.858
local terms energy: -292.656556
where:
bonds (distance) C4'-P energy: -61.164
bonds (distance) P-C4' energy: -55.764
flat angles C4'-P-C4' energy: -66.342
flat angles P-C4'-P energy: -44.230
tors. eta vs tors. theta energy: -65.157
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -931.422502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.422502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.016775 (E_RNA)
where:
Base-Base interactions energy: -649.934
where: short stacking energy: -285.511
Base-Backbone interact. energy: 0.161
local terms energy: -282.244466
where:
bonds (distance) C4'-P energy: -48.621
bonds (distance) P-C4' energy: -46.390
flat angles C4'-P-C4' energy: -67.456
flat angles P-C4'-P energy: -48.092
tors. eta vs tors. theta energy: -71.686
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -861.824271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.824271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.343338 (E_RNA)
where:
Base-Base interactions energy: -592.885
where: short stacking energy: -244.719
Base-Backbone interact. energy: -3.914
local terms energy: -266.800641
where:
bonds (distance) C4'-P energy: -62.422
bonds (distance) P-C4' energy: -55.073
flat angles C4'-P-C4' energy: -62.647
flat angles P-C4'-P energy: -34.857
tors. eta vs tors. theta energy: -51.802
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -818.957203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.957203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.849090 (E_RNA)
where:
Base-Base interactions energy: -568.359
where: short stacking energy: -224.110
Base-Backbone interact. energy: 1.597
local terms energy: -256.086656
where:
bonds (distance) C4'-P energy: -44.515
bonds (distance) P-C4' energy: -56.333
flat angles C4'-P-C4' energy: -61.434
flat angles P-C4'-P energy: -47.490
tors. eta vs tors. theta energy: -46.314
Dist. restrs. and SS energy: 3.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -814.414076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.414076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.847883 (E_RNA)
where:
Base-Base interactions energy: -561.511
where: short stacking energy: -225.539
Base-Backbone interact. energy: -2.063
local terms energy: -253.273505
where:
bonds (distance) C4'-P energy: -58.357
bonds (distance) P-C4' energy: -60.120
flat angles C4'-P-C4' energy: -47.730
flat angles P-C4'-P energy: -38.271
tors. eta vs tors. theta energy: -48.796
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: 1, replica: 9
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1224.300168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.300168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.860131 (E_RNA)
where:
Base-Base interactions energy: -845.444
where: short stacking energy: -333.989
Base-Backbone interact. energy: -1.292
local terms energy: -378.123416
where:
bonds (distance) C4'-P energy: -70.317
bonds (distance) P-C4' energy: -65.264
flat angles C4'-P-C4' energy: -79.563
flat angles P-C4'-P energy: -62.864
tors. eta vs tors. theta energy: -100.116
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1171.660136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.660136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.267748 (E_RNA)
where:
Base-Base interactions energy: -794.226
where: short stacking energy: -356.780
Base-Backbone interact. energy: -1.197
local terms energy: -376.845558
where:
bonds (distance) C4'-P energy: -69.850
bonds (distance) P-C4' energy: -71.745
flat angles C4'-P-C4' energy: -80.713
flat angles P-C4'-P energy: -50.203
tors. eta vs tors. theta energy: -104.334
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1106.482163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.482163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.660541 (E_RNA)
where:
Base-Base interactions energy: -761.147
where: short stacking energy: -333.669
Base-Backbone interact. energy: -1.291
local terms energy: -345.222581
where:
bonds (distance) C4'-P energy: -64.128
bonds (distance) P-C4' energy: -67.448
flat angles C4'-P-C4' energy: -75.967
flat angles P-C4'-P energy: -45.785
tors. eta vs tors. theta energy: -91.895
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -999.998842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.998842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.972302 (E_RNA)
where:
Base-Base interactions energy: -697.414
where: short stacking energy: -299.468
Base-Backbone interact. energy: -0.030
local terms energy: -307.528306
where:
bonds (distance) C4'-P energy: -48.355
bonds (distance) P-C4' energy: -55.281
flat angles C4'-P-C4' energy: -76.846
flat angles P-C4'-P energy: -55.155
tors. eta vs tors. theta energy: -71.892
Dist. restrs. and SS energy: 4.973 (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: 4
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -1007.000121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.000121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.324092 (E_RNA)
where:
Base-Base interactions energy: -696.018
where: short stacking energy: -283.740
Base-Backbone interact. energy: -0.214
local terms energy: -311.091656
where:
bonds (distance) C4'-P energy: -57.609
bonds (distance) P-C4' energy: -66.391
flat angles C4'-P-C4' energy: -56.848
flat angles P-C4'-P energy: -46.526
tors. eta vs tors. theta energy: -83.718
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -980.156137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.156137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.572044 (E_RNA)
where:
Base-Base interactions energy: -662.194
where: short stacking energy: -287.999
Base-Backbone interact. energy: -0.003
local terms energy: -319.374626
where:
bonds (distance) C4'-P energy: -64.672
bonds (distance) P-C4' energy: -66.127
flat angles C4'-P-C4' energy: -67.767
flat angles P-C4'-P energy: -41.271
tors. eta vs tors. theta energy: -79.537
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: 7, replica: 2
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -957.909638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.909638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.456052 (E_RNA)
where:
Base-Base interactions energy: -664.721
where: short stacking energy: -282.886
Base-Backbone interact. energy: -1.623
local terms energy: -292.111836
where:
bonds (distance) C4'-P energy: -59.964
bonds (distance) P-C4' energy: -64.976
flat angles C4'-P-C4' energy: -62.652
flat angles P-C4'-P energy: -28.934
tors. eta vs tors. theta energy: -75.585
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -879.519587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.519587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.088431 (E_RNA)
where:
Base-Base interactions energy: -625.737
where: short stacking energy: -255.105
Base-Backbone interact. energy: -0.917
local terms energy: -253.434446
where:
bonds (distance) C4'-P energy: -48.972
bonds (distance) P-C4' energy: -62.483
flat angles C4'-P-C4' energy: -49.767
flat angles P-C4'-P energy: -34.970
tors. eta vs tors. theta energy: -57.243
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -832.882526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.882526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.446035 (E_RNA)
where:
Base-Base interactions energy: -595.290
where: short stacking energy: -227.306
Base-Backbone interact. energy: 3.145
local terms energy: -244.300784
where:
bonds (distance) C4'-P energy: -41.667
bonds (distance) P-C4' energy: -53.240
flat angles C4'-P-C4' energy: -65.987
flat angles P-C4'-P energy: -40.474
tors. eta vs tors. theta energy: -42.934
Dist. restrs. and SS energy: 3.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -811.884523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.884523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.737426 (E_RNA)
where:
Base-Base interactions energy: -565.401
where: short stacking energy: -222.902
Base-Backbone interact. energy: -1.653
local terms energy: -246.684278
where:
bonds (distance) C4'-P energy: -61.793
bonds (distance) P-C4' energy: -43.017
flat angles C4'-P-C4' energy: -57.834
flat angles P-C4'-P energy: -32.474
tors. eta vs tors. theta energy: -51.568
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: 1, replica: 9
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1212.846902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.846902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.238203 (E_RNA)
where:
Base-Base interactions energy: -849.196
where: short stacking energy: -351.212
Base-Backbone interact. energy: -0.810
local terms energy: -363.231483
where:
bonds (distance) C4'-P energy: -66.811
bonds (distance) P-C4' energy: -66.256
flat angles C4'-P-C4' energy: -78.140
flat angles P-C4'-P energy: -54.966
tors. eta vs tors. theta energy: -97.058
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1183.473385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.473385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.971236 (E_RNA)
where:
Base-Base interactions energy: -819.393
where: short stacking energy: -342.755
Base-Backbone interact. energy: -0.067
local terms energy: -364.511155
where:
bonds (distance) C4'-P energy: -64.693
bonds (distance) P-C4' energy: -70.376
flat angles C4'-P-C4' energy: -81.555
flat angles P-C4'-P energy: -49.750
tors. eta vs tors. theta energy: -98.138
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1114.707486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.707486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.285160 (E_RNA)
where:
Base-Base interactions energy: -781.112
where: short stacking energy: -332.698
Base-Backbone interact. energy: -1.171
local terms energy: -333.001532
where:
bonds (distance) C4'-P energy: -67.109
bonds (distance) P-C4' energy: -56.625
flat angles C4'-P-C4' energy: -69.225
flat angles P-C4'-P energy: -45.141
tors. eta vs tors. theta energy: -94.901
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -1059.531902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.531902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.622825 (E_RNA)
where:
Base-Base interactions energy: -734.615
where: short stacking energy: -327.466
Base-Backbone interact. energy: -1.713
local terms energy: -324.295155
where:
bonds (distance) C4'-P energy: -56.301
bonds (distance) P-C4' energy: -49.373
flat angles C4'-P-C4' energy: -69.081
flat angles P-C4'-P energy: -53.953
tors. eta vs tors. theta energy: -95.588
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: 5, replica: 4
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -989.590703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.590703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.402100 (E_RNA)
where:
Base-Base interactions energy: -689.764
where: short stacking energy: -300.855
Base-Backbone interact. energy: -1.539
local terms energy: -299.098690
where:
bonds (distance) C4'-P energy: -58.706
bonds (distance) P-C4' energy: -55.814
flat angles C4'-P-C4' energy: -64.060
flat angles P-C4'-P energy: -50.380
tors. eta vs tors. theta energy: -70.140
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -955.755256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.755256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.324191 (E_RNA)
where:
Base-Base interactions energy: -673.845
where: short stacking energy: -295.108
Base-Backbone interact. energy: -2.234
local terms energy: -281.245150
where:
bonds (distance) C4'-P energy: -61.032
bonds (distance) P-C4' energy: -51.505
flat angles C4'-P-C4' energy: -68.065
flat angles P-C4'-P energy: -31.707
tors. eta vs tors. theta energy: -68.937
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: 2
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -922.367944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.367944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.968697 (E_RNA)
where:
Base-Base interactions energy: -633.122
where: short stacking energy: -269.793
Base-Backbone interact. energy: -0.445
local terms energy: -289.402183
where:
bonds (distance) C4'-P energy: -59.032
bonds (distance) P-C4' energy: -58.130
flat angles C4'-P-C4' energy: -60.485
flat angles P-C4'-P energy: -39.718
tors. eta vs tors. theta energy: -72.038
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -863.200876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.200876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.973752 (E_RNA)
where:
Base-Base interactions energy: -607.166
where: short stacking energy: -251.386
Base-Backbone interact. energy: -0.405
local terms energy: -266.402484
where:
bonds (distance) C4'-P energy: -52.664
bonds (distance) P-C4' energy: -69.784
flat angles C4'-P-C4' energy: -63.617
flat angles P-C4'-P energy: -20.534
tors. eta vs tors. theta energy: -59.803
Dist. restrs. and SS energy: 10.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -856.686909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.686909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.878453 (E_RNA)
where:
Base-Base interactions energy: -588.188
where: short stacking energy: -247.233
Base-Backbone interact. energy: 2.519
local terms energy: -277.209642
where:
bonds (distance) C4'-P energy: -52.558
bonds (distance) P-C4' energy: -66.423
flat angles C4'-P-C4' energy: -54.855
flat angles P-C4'-P energy: -46.434
tors. eta vs tors. theta energy: -56.940
Dist. restrs. and SS energy: 6.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -804.975857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.975857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.069137 (E_RNA)
where:
Base-Base interactions energy: -564.724
where: short stacking energy: -226.144
Base-Backbone interact. energy: 0.442
local terms energy: -242.787576
where:
bonds (distance) C4'-P energy: -55.796
bonds (distance) P-C4' energy: -46.311
flat angles C4'-P-C4' energy: -46.021
flat angles P-C4'-P energy: -39.251
tors. eta vs tors. theta energy: -55.409
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: 1, replica: 9
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1223.978487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.978487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.224534 (E_RNA)
where:
Base-Base interactions energy: -873.802
where: short stacking energy: -350.314
Base-Backbone interact. energy: -1.751
local terms energy: -348.671770
where:
bonds (distance) C4'-P energy: -60.119
bonds (distance) P-C4' energy: -69.778
flat angles C4'-P-C4' energy: -76.460
flat angles P-C4'-P energy: -44.393
tors. eta vs tors. theta energy: -97.921
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1173.378547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.378547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.942956 (E_RNA)
where:
Base-Base interactions energy: -803.181
where: short stacking energy: -351.779
Base-Backbone interact. energy: -1.152
local terms energy: -369.609853
where:
bonds (distance) C4'-P energy: -71.358
bonds (distance) P-C4' energy: -66.607
flat angles C4'-P-C4' energy: -77.570
flat angles P-C4'-P energy: -47.305
tors. eta vs tors. theta energy: -106.769
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1118.763662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.763662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.049171 (E_RNA)
where:
Base-Base interactions energy: -764.877
where: short stacking energy: -308.368
Base-Backbone interact. energy: -2.034
local terms energy: -352.137960
where:
bonds (distance) C4'-P energy: -66.600
bonds (distance) P-C4' energy: -75.319
flat angles C4'-P-C4' energy: -68.305
flat angles P-C4'-P energy: -53.012
tors. eta vs tors. theta energy: -88.903
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1012.795178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.795178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.636954 (E_RNA)
where:
Base-Base interactions energy: -688.186
where: short stacking energy: -293.435
Base-Backbone interact. energy: -0.508
local terms energy: -324.943456
where:
bonds (distance) C4'-P energy: -63.534
bonds (distance) P-C4' energy: -63.358
flat angles C4'-P-C4' energy: -70.497
flat angles P-C4'-P energy: -47.545
tors. eta vs tors. theta energy: -80.009
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1010.433837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.433837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.862738 (E_RNA)
where:
Base-Base interactions energy: -722.742
where: short stacking energy: -303.001
Base-Backbone interact. energy: -1.194
local terms energy: -287.927145
where:
bonds (distance) C4'-P energy: -57.227
bonds (distance) P-C4' energy: -52.316
flat angles C4'-P-C4' energy: -65.395
flat angles P-C4'-P energy: -38.502
tors. eta vs tors. theta energy: -74.487
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -970.397407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.397407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.631723 (E_RNA)
where:
Base-Base interactions energy: -639.938
where: short stacking energy: -264.952
Base-Backbone interact. energy: -0.617
local terms energy: -330.076488
where:
bonds (distance) C4'-P energy: -65.203
bonds (distance) P-C4' energy: -69.054
flat angles C4'-P-C4' energy: -73.674
flat angles P-C4'-P energy: -46.166
tors. eta vs tors. theta energy: -75.979
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -928.679735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.679735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.455923 (E_RNA)
where:
Base-Base interactions energy: -636.695
where: short stacking energy: -258.542
Base-Backbone interact. energy: 0.011
local terms energy: -292.772349
where:
bonds (distance) C4'-P energy: -59.978
bonds (distance) P-C4' energy: -51.841
flat angles C4'-P-C4' energy: -65.660
flat angles P-C4'-P energy: -42.164
tors. eta vs tors. theta energy: -73.129
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -839.097521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.097521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.174657 (E_RNA)
where:
Base-Base interactions energy: -569.770
where: short stacking energy: -228.065
Base-Backbone interact. energy: -0.841
local terms energy: -272.563245
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -61.160
flat angles C4'-P-C4' energy: -63.848
flat angles P-C4'-P energy: -38.579
tors. eta vs tors. theta energy: -46.705
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -837.366772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.366772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.945595 (E_RNA)
where:
Base-Base interactions energy: -558.546
where: short stacking energy: -238.722
Base-Backbone interact. energy: -0.010
local terms energy: -286.390158
where:
bonds (distance) C4'-P energy: -60.298
bonds (distance) P-C4' energy: -54.004
flat angles C4'-P-C4' energy: -55.082
flat angles P-C4'-P energy: -50.531
tors. eta vs tors. theta energy: -66.475
Dist. restrs. and SS energy: 7.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -808.521440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.521440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.981441 (E_RNA)
where:
Base-Base interactions energy: -574.480
where: short stacking energy: -238.069
Base-Backbone interact. energy: 3.653
local terms energy: -241.154484
where:
bonds (distance) C4'-P energy: -42.934
bonds (distance) P-C4' energy: -58.180
flat angles C4'-P-C4' energy: -57.184
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -62.862
Dist. restrs. and SS energy: 3.460 (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: 9
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1235.898319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.898319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.190909 (E_RNA)
where:
Base-Base interactions energy: -881.543
where: short stacking energy: -351.455
Base-Backbone interact. energy: 1.423
local terms energy: -356.071003
where:
bonds (distance) C4'-P energy: -60.930
bonds (distance) P-C4' energy: -67.711
flat angles C4'-P-C4' energy: -78.010
flat angles P-C4'-P energy: -55.852
tors. eta vs tors. theta energy: -93.569
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1150.910659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.910659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.476562 (E_RNA)
where:
Base-Base interactions energy: -800.755
where: short stacking energy: -333.923
Base-Backbone interact. energy: 1.903
local terms energy: -352.624268
where:
bonds (distance) C4'-P energy: -70.142
bonds (distance) P-C4' energy: -58.588
flat angles C4'-P-C4' energy: -80.339
flat angles P-C4'-P energy: -49.943
tors. eta vs tors. theta energy: -93.612
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1127.472974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.472974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.165230 (E_RNA)
where:
Base-Base interactions energy: -783.966
where: short stacking energy: -324.578
Base-Backbone interact. energy: 2.509
local terms energy: -346.707740
where:
bonds (distance) C4'-P energy: -65.858
bonds (distance) P-C4' energy: -55.660
flat angles C4'-P-C4' energy: -72.591
flat angles P-C4'-P energy: -52.120
tors. eta vs tors. theta energy: -100.478
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -1040.336331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.336331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.524076 (E_RNA)
where:
Base-Base interactions energy: -697.815
where: short stacking energy: -313.775
Base-Backbone interact. energy: -0.805
local terms energy: -342.903438
where:
bonds (distance) C4'-P energy: -55.168
bonds (distance) P-C4' energy: -72.978
flat angles C4'-P-C4' energy: -70.369
flat angles P-C4'-P energy: -51.560
tors. eta vs tors. theta energy: -92.829
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1004.932604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.932604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.732948 (E_RNA)
where:
Base-Base interactions energy: -690.727
where: short stacking energy: -299.495
Base-Backbone interact. energy: -0.990
local terms energy: -314.016416
where:
bonds (distance) C4'-P energy: -66.704
bonds (distance) P-C4' energy: -65.750
flat angles C4'-P-C4' energy: -70.636
flat angles P-C4'-P energy: -30.630
tors. eta vs tors. theta energy: -80.297
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -950.630684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.630684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.060008 (E_RNA)
where:
Base-Base interactions energy: -634.872
where: short stacking energy: -268.328
Base-Backbone interact. energy: -0.584
local terms energy: -316.604316
where:
bonds (distance) C4'-P energy: -63.845
bonds (distance) P-C4' energy: -66.098
flat angles C4'-P-C4' energy: -75.385
flat angles P-C4'-P energy: -37.108
tors. eta vs tors. theta energy: -74.168
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -939.891688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.891688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.782789 (E_RNA)
where:
Base-Base interactions energy: -651.621
where: short stacking energy: -258.137
Base-Backbone interact. energy: -0.230
local terms energy: -288.931970
where:
bonds (distance) C4'-P energy: -61.246
bonds (distance) P-C4' energy: -57.331
flat angles C4'-P-C4' energy: -63.594
flat angles P-C4'-P energy: -50.532
tors. eta vs tors. theta energy: -56.228
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -886.296295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.296295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.986650 (E_RNA)
where:
Base-Base interactions energy: -614.127
where: short stacking energy: -253.735
Base-Backbone interact. energy: -0.771
local terms energy: -272.088824
where:
bonds (distance) C4'-P energy: -40.801
bonds (distance) P-C4' energy: -50.860
flat angles C4'-P-C4' energy: -71.452
flat angles P-C4'-P energy: -48.442
tors. eta vs tors. theta energy: -60.535
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -840.458191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.458191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.236329 (E_RNA)
where:
Base-Base interactions energy: -579.866
where: short stacking energy: -239.353
Base-Backbone interact. energy: -1.894
local terms energy: -261.476302
where:
bonds (distance) C4'-P energy: -63.199
bonds (distance) P-C4' energy: -51.898
flat angles C4'-P-C4' energy: -53.284
flat angles P-C4'-P energy: -39.129
tors. eta vs tors. theta energy: -53.967
Dist. restrs. and SS energy: 2.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -808.773709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.773709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.877705 (E_RNA)
where:
Base-Base interactions energy: -552.346
where: short stacking energy: -220.303
Base-Backbone interact. energy: -1.188
local terms energy: -258.343685
where:
bonds (distance) C4'-P energy: -58.305
bonds (distance) P-C4' energy: -53.232
flat angles C4'-P-C4' energy: -59.835
flat angles P-C4'-P energy: -33.665
tors. eta vs tors. theta energy: -53.307
Dist. restrs. and SS energy: 3.104 (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: 9
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1223.407125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.407125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.336712 (E_RNA)
where:
Base-Base interactions energy: -860.218
where: short stacking energy: -340.169
Base-Backbone interact. energy: -0.797
local terms energy: -363.322104
where:
bonds (distance) C4'-P energy: -61.864
bonds (distance) P-C4' energy: -70.327
flat angles C4'-P-C4' energy: -78.307
flat angles P-C4'-P energy: -52.366
tors. eta vs tors. theta energy: -100.459
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: 1
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1167.155731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.155731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.398693 (E_RNA)
where:
Base-Base interactions energy: -803.662
where: short stacking energy: -331.278
Base-Backbone interact. energy: -0.591
local terms energy: -363.145379
where:
bonds (distance) C4'-P energy: -72.328
bonds (distance) P-C4' energy: -63.045
flat angles C4'-P-C4' energy: -72.637
flat angles P-C4'-P energy: -59.913
tors. eta vs tors. theta energy: -95.223
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1129.763291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.763291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.260928 (E_RNA)
where:
Base-Base interactions energy: -769.924
where: short stacking energy: -329.662
Base-Backbone interact. energy: -0.819
local terms energy: -359.518383
where:
bonds (distance) C4'-P energy: -67.766
bonds (distance) P-C4' energy: -62.890
flat angles C4'-P-C4' energy: -70.004
flat angles P-C4'-P energy: -58.934
tors. eta vs tors. theta energy: -99.924
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1076.887341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.887341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.073253 (E_RNA)
where:
Base-Base interactions energy: -755.798
where: short stacking energy: -295.455
Base-Backbone interact. energy: 2.210
local terms energy: -323.484957
where:
bonds (distance) C4'-P energy: -59.135
bonds (distance) P-C4' energy: -69.295
flat angles C4'-P-C4' energy: -69.566
flat angles P-C4'-P energy: -53.141
tors. eta vs tors. theta energy: -72.348
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -996.740070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.740070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.486350 (E_RNA)
where:
Base-Base interactions energy: -697.974
where: short stacking energy: -284.394
Base-Backbone interact. energy: -0.235
local terms energy: -299.277428
where:
bonds (distance) C4'-P energy: -63.973
bonds (distance) P-C4' energy: -57.293
flat angles C4'-P-C4' energy: -60.630
flat angles P-C4'-P energy: -49.361
tors. eta vs tors. theta energy: -68.020
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -941.427856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.427856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.448873 (E_RNA)
where:
Base-Base interactions energy: -642.721
where: short stacking energy: -259.846
Base-Backbone interact. energy: -0.921
local terms energy: -298.807521
where:
bonds (distance) C4'-P energy: -55.815
bonds (distance) P-C4' energy: -63.129
flat angles C4'-P-C4' energy: -65.328
flat angles P-C4'-P energy: -49.768
tors. eta vs tors. theta energy: -64.767
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: 7, replica: 2
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -932.797166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.797166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.310362 (E_RNA)
where:
Base-Base interactions energy: -641.933
where: short stacking energy: -261.267
Base-Backbone interact. energy: -0.192
local terms energy: -291.185451
where:
bonds (distance) C4'-P energy: -49.450
bonds (distance) P-C4' energy: -58.341
flat angles C4'-P-C4' energy: -67.559
flat angles P-C4'-P energy: -51.231
tors. eta vs tors. theta energy: -64.605
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -864.351600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.351600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.887440 (E_RNA)
where:
Base-Base interactions energy: -594.759
where: short stacking energy: -244.397
Base-Backbone interact. energy: 3.497
local terms energy: -273.625843
where:
bonds (distance) C4'-P energy: -60.324
bonds (distance) P-C4' energy: -62.231
flat angles C4'-P-C4' energy: -56.140
flat angles P-C4'-P energy: -38.816
tors. eta vs tors. theta energy: -56.115
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -833.017123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.017123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.790551 (E_RNA)
where:
Base-Base interactions energy: -588.781
where: short stacking energy: -242.408
Base-Backbone interact. energy: -1.368
local terms energy: -244.641407
where:
bonds (distance) C4'-P energy: -62.078
bonds (distance) P-C4' energy: -43.653
flat angles C4'-P-C4' energy: -55.730
flat angles P-C4'-P energy: -33.433
tors. eta vs tors. theta energy: -49.747
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -813.551408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.551408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.112894 (E_RNA)
where:
Base-Base interactions energy: -564.484
where: short stacking energy: -236.677
Base-Backbone interact. energy: 6.410
local terms energy: -256.039386
where:
bonds (distance) C4'-P energy: -56.628
bonds (distance) P-C4' energy: -43.455
flat angles C4'-P-C4' energy: -64.564
flat angles P-C4'-P energy: -31.272
tors. eta vs tors. theta energy: -60.121
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1225.595168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.595168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.953850 (E_RNA)
where:
Base-Base interactions energy: -874.151
where: short stacking energy: -348.301
Base-Backbone interact. energy: -0.921
local terms energy: -350.881807
where:
bonds (distance) C4'-P energy: -58.220
bonds (distance) P-C4' energy: -62.698
flat angles C4'-P-C4' energy: -82.860
flat angles P-C4'-P energy: -48.770
tors. eta vs tors. theta energy: -98.334
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1195.102752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.102752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.560112 (E_RNA)
where:
Base-Base interactions energy: -826.928
where: short stacking energy: -367.327
Base-Backbone interact. energy: -0.844
local terms energy: -367.788431
where:
bonds (distance) C4'-P energy: -66.724
bonds (distance) P-C4' energy: -65.033
flat angles C4'-P-C4' energy: -73.762
flat angles P-C4'-P energy: -55.114
tors. eta vs tors. theta energy: -107.156
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1107.908546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.908546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.801239 (E_RNA)
where:
Base-Base interactions energy: -753.420
where: short stacking energy: -340.995
Base-Backbone interact. energy: -0.978
local terms energy: -354.403125
where:
bonds (distance) C4'-P energy: -65.766
bonds (distance) P-C4' energy: -58.105
flat angles C4'-P-C4' energy: -81.342
flat angles P-C4'-P energy: -46.358
tors. eta vs tors. theta energy: -102.832
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1050.120194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.120194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.600203 (E_RNA)
where:
Base-Base interactions energy: -722.690
where: short stacking energy: -288.885
Base-Backbone interact. energy: 1.004
local terms energy: -328.914165
where:
bonds (distance) C4'-P energy: -63.429
bonds (distance) P-C4' energy: -64.324
flat angles C4'-P-C4' energy: -78.654
flat angles P-C4'-P energy: -53.191
tors. eta vs tors. theta energy: -69.317
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -986.926360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.926360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.242730 (E_RNA)
where:
Base-Base interactions energy: -687.892
where: short stacking energy: -283.297
Base-Backbone interact. energy: -1.260
local terms energy: -298.090635
where:
bonds (distance) C4'-P energy: -57.908
bonds (distance) P-C4' energy: -60.431
flat angles C4'-P-C4' energy: -74.044
flat angles P-C4'-P energy: -30.911
tors. eta vs tors. theta energy: -74.796
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -964.430476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.430476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.225384 (E_RNA)
where:
Base-Base interactions energy: -647.633
where: short stacking energy: -274.962
Base-Backbone interact. energy: -1.043
local terms energy: -316.549457
where:
bonds (distance) C4'-P energy: -64.498
bonds (distance) P-C4' energy: -65.051
flat angles C4'-P-C4' energy: -68.064
flat angles P-C4'-P energy: -44.806
tors. eta vs tors. theta energy: -74.130
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -940.481277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.481277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.516829 (E_RNA)
where:
Base-Base interactions energy: -641.034
where: short stacking energy: -276.317
Base-Backbone interact. energy: -0.811
local terms energy: -299.671183
where:
bonds (distance) C4'-P energy: -50.414
bonds (distance) P-C4' energy: -54.357
flat angles C4'-P-C4' energy: -65.456
flat angles P-C4'-P energy: -49.448
tors. eta vs tors. theta energy: -79.997
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -851.549337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.549337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.620611 (E_RNA)
where:
Base-Base interactions energy: -580.512
where: short stacking energy: -247.192
Base-Backbone interact. energy: -0.335
local terms energy: -273.773443
where:
bonds (distance) C4'-P energy: -47.771
bonds (distance) P-C4' energy: -55.430
flat angles C4'-P-C4' energy: -76.008
flat angles P-C4'-P energy: -41.735
tors. eta vs tors. theta energy: -52.829
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: 9, replica: 3
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -841.786072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.786072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.247999 (E_RNA)
where:
Base-Base interactions energy: -589.766
where: short stacking energy: -237.515
Base-Backbone interact. energy: -0.672
local terms energy: -251.809900
where:
bonds (distance) C4'-P energy: -50.744
bonds (distance) P-C4' energy: -57.288
flat angles C4'-P-C4' energy: -54.542
flat angles P-C4'-P energy: -40.098
tors. eta vs tors. theta energy: -49.139
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -786.393939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.393939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.098468 (E_RNA)
where:
Base-Base interactions energy: -569.700
where: short stacking energy: -222.506
Base-Backbone interact. energy: 0.083
local terms energy: -220.481469
where:
bonds (distance) C4'-P energy: -49.520
bonds (distance) P-C4' energy: -47.449
flat angles C4'-P-C4' energy: -59.663
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -41.509
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: 1, replica: 9
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1245.733834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.733834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.379307 (E_RNA)
where:
Base-Base interactions energy: -873.358
where: short stacking energy: -340.234
Base-Backbone interact. energy: -1.328
local terms energy: -371.692420
where:
bonds (distance) C4'-P energy: -73.645
bonds (distance) P-C4' energy: -67.862
flat angles C4'-P-C4' energy: -77.755
flat angles P-C4'-P energy: -56.935
tors. eta vs tors. theta energy: -95.495
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1197.146994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.146994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.676071 (E_RNA)
where:
Base-Base interactions energy: -837.238
where: short stacking energy: -368.967
Base-Backbone interact. energy: -1.738
local terms energy: -359.212687
where:
bonds (distance) C4'-P energy: -61.873
bonds (distance) P-C4' energy: -71.558
flat angles C4'-P-C4' energy: -74.050
flat angles P-C4'-P energy: -41.552
tors. eta vs tors. theta energy: -110.179
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1105.193886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.193886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.349023 (E_RNA)
where:
Base-Base interactions energy: -763.068
where: short stacking energy: -335.721
Base-Backbone interact. energy: -2.324
local terms energy: -339.957204
where:
bonds (distance) C4'-P energy: -56.802
bonds (distance) P-C4' energy: -71.435
flat angles C4'-P-C4' energy: -70.055
flat angles P-C4'-P energy: -45.918
tors. eta vs tors. theta energy: -95.747
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1057.754011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.754011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.150266 (E_RNA)
where:
Base-Base interactions energy: -737.017
where: short stacking energy: -294.499
Base-Backbone interact. energy: 1.171
local terms energy: -322.303533
where:
bonds (distance) C4'-P energy: -60.671
bonds (distance) P-C4' energy: -65.641
flat angles C4'-P-C4' energy: -69.581
flat angles P-C4'-P energy: -49.753
tors. eta vs tors. theta energy: -76.657
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -1012.712879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.712879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.073539 (E_RNA)
where:
Base-Base interactions energy: -695.946
where: short stacking energy: -307.534
Base-Backbone interact. energy: -1.877
local terms energy: -315.250159
where:
bonds (distance) C4'-P energy: -63.280
bonds (distance) P-C4' energy: -69.937
flat angles C4'-P-C4' energy: -53.577
flat angles P-C4'-P energy: -48.745
tors. eta vs tors. theta energy: -79.711
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -969.724365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.724365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.020614 (E_RNA)
where:
Base-Base interactions energy: -667.067
where: short stacking energy: -275.301
Base-Backbone interact. energy: 0.456
local terms energy: -305.409799
where:
bonds (distance) C4'-P energy: -61.718
bonds (distance) P-C4' energy: -52.279
flat angles C4'-P-C4' energy: -72.265
flat angles P-C4'-P energy: -37.624
tors. eta vs tors. theta energy: -81.524
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -956.362558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.362558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.199100 (E_RNA)
where:
Base-Base interactions energy: -654.834
where: short stacking energy: -290.940
Base-Backbone interact. energy: -0.403
local terms energy: -301.962340
where:
bonds (distance) C4'-P energy: -55.060
bonds (distance) P-C4' energy: -48.768
flat angles C4'-P-C4' energy: -65.011
flat angles P-C4'-P energy: -45.890
tors. eta vs tors. theta energy: -87.233
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -855.207913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.207913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.104026 (E_RNA)
where:
Base-Base interactions energy: -589.320
where: short stacking energy: -238.041
Base-Backbone interact. energy: 1.277
local terms energy: -269.061699
where:
bonds (distance) C4'-P energy: -47.493
bonds (distance) P-C4' energy: -51.202
flat angles C4'-P-C4' energy: -59.195
flat angles P-C4'-P energy: -47.300
tors. eta vs tors. theta energy: -63.872
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -831.621466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.621466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.745552 (E_RNA)
where:
Base-Base interactions energy: -595.681
where: short stacking energy: -235.213
Base-Backbone interact. energy: 3.616
local terms energy: -240.680345
where:
bonds (distance) C4'-P energy: -49.755
bonds (distance) P-C4' energy: -55.392
flat angles C4'-P-C4' energy: -48.289
flat angles P-C4'-P energy: -32.046
tors. eta vs tors. theta energy: -55.199
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -807.018528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.018528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.027254 (E_RNA)
where:
Base-Base interactions energy: -544.494
where: short stacking energy: -197.650
Base-Backbone interact. energy: 1.244
local terms energy: -264.776636
where:
bonds (distance) C4'-P energy: -60.930
bonds (distance) P-C4' energy: -61.183
flat angles C4'-P-C4' energy: -58.888
flat angles P-C4'-P energy: -32.248
tors. eta vs tors. theta energy: -51.528
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1246.630984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.630984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.960087 (E_RNA)
where:
Base-Base interactions energy: -875.713
where: short stacking energy: -362.835
Base-Backbone interact. energy: -1.134
local terms energy: -370.113537
where:
bonds (distance) C4'-P energy: -68.339
bonds (distance) P-C4' energy: -63.370
flat angles C4'-P-C4' energy: -78.149
flat angles P-C4'-P energy: -58.095
tors. eta vs tors. theta energy: -102.160
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1206.512812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.512812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.018810 (E_RNA)
where:
Base-Base interactions energy: -834.959
where: short stacking energy: -359.778
Base-Backbone interact. energy: -1.366
local terms energy: -370.693422
where:
bonds (distance) C4'-P energy: -73.185
bonds (distance) P-C4' energy: -68.685
flat angles C4'-P-C4' energy: -71.889
flat angles P-C4'-P energy: -50.678
tors. eta vs tors. theta energy: -106.256
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1124.696476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.696476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.563481 (E_RNA)
where:
Base-Base interactions energy: -785.080
where: short stacking energy: -336.839
Base-Backbone interact. energy: -0.304
local terms energy: -340.179635
where:
bonds (distance) C4'-P energy: -62.922
bonds (distance) P-C4' energy: -53.305
flat angles C4'-P-C4' energy: -70.907
flat angles P-C4'-P energy: -53.353
tors. eta vs tors. theta energy: -99.692
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1073.178659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.178659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.641618 (E_RNA)
where:
Base-Base interactions energy: -745.840
where: short stacking energy: -296.280
Base-Backbone interact. energy: -0.979
local terms energy: -326.822224
where:
bonds (distance) C4'-P energy: -61.482
bonds (distance) P-C4' energy: -71.733
flat angles C4'-P-C4' energy: -72.432
flat angles P-C4'-P energy: -45.915
tors. eta vs tors. theta energy: -75.259
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -989.736698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.736698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.427538 (E_RNA)
where:
Base-Base interactions energy: -681.310
where: short stacking energy: -307.004
Base-Backbone interact. energy: -0.035
local terms energy: -311.082396
where:
bonds (distance) C4'-P energy: -53.580
bonds (distance) P-C4' energy: -60.898
flat angles C4'-P-C4' energy: -70.961
flat angles P-C4'-P energy: -44.897
tors. eta vs tors. theta energy: -80.747
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -981.357510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.357510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.441548 (E_RNA)
where:
Base-Base interactions energy: -671.895
where: short stacking energy: -284.456
Base-Backbone interact. energy: -1.283
local terms energy: -309.264219
where:
bonds (distance) C4'-P energy: -53.366
bonds (distance) P-C4' energy: -67.946
flat angles C4'-P-C4' energy: -65.886
flat angles P-C4'-P energy: -33.543
tors. eta vs tors. theta energy: -88.524
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -956.777937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.777937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.625768 (E_RNA)
where:
Base-Base interactions energy: -645.427
where: short stacking energy: -286.851
Base-Backbone interact. energy: -0.220
local terms energy: -311.978504
where:
bonds (distance) C4'-P energy: -74.734
bonds (distance) P-C4' energy: -58.596
flat angles C4'-P-C4' energy: -60.175
flat angles P-C4'-P energy: -40.672
tors. eta vs tors. theta energy: -77.801
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -888.860298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.860298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.293434 (E_RNA)
where:
Base-Base interactions energy: -609.127
where: short stacking energy: -247.025
Base-Backbone interact. energy: 0.318
local terms energy: -284.484828
where:
bonds (distance) C4'-P energy: -58.325
bonds (distance) P-C4' energy: -64.292
flat angles C4'-P-C4' energy: -64.739
flat angles P-C4'-P energy: -43.320
tors. eta vs tors. theta energy: -53.809
Dist. restrs. and SS energy: 4.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -844.764981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.764981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.859394 (E_RNA)
where:
Base-Base interactions energy: -571.579
where: short stacking energy: -244.444
Base-Backbone interact. energy: 1.635
local terms energy: -279.915483
where:
bonds (distance) C4'-P energy: -49.412
bonds (distance) P-C4' energy: -58.677
flat angles C4'-P-C4' energy: -71.162
flat angles P-C4'-P energy: -35.334
tors. eta vs tors. theta energy: -65.330
Dist. restrs. and SS energy: 5.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -878.313133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.313133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.683230 (E_RNA)
where:
Base-Base interactions energy: -616.538
where: short stacking energy: -271.339
Base-Backbone interact. energy: 0.219
local terms energy: -263.364072
where:
bonds (distance) C4'-P energy: -46.622
bonds (distance) P-C4' energy: -52.830
flat angles C4'-P-C4' energy: -64.506
flat angles P-C4'-P energy: -30.702
tors. eta vs tors. theta energy: -68.704
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1230.256304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.256304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.522892 (E_RNA)
where:
Base-Base interactions energy: -869.919
where: short stacking energy: -346.683
Base-Backbone interact. energy: -2.212
local terms energy: -358.391834
where:
bonds (distance) C4'-P energy: -65.903
bonds (distance) P-C4' energy: -71.474
flat angles C4'-P-C4' energy: -73.169
flat angles P-C4'-P energy: -56.416
tors. eta vs tors. theta energy: -91.429
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1201.422723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.422723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.933996 (E_RNA)
where:
Base-Base interactions energy: -839.507
where: short stacking energy: -375.745
Base-Backbone interact. energy: -0.115
local terms energy: -362.312202
where:
bonds (distance) C4'-P energy: -63.643
bonds (distance) P-C4' energy: -64.977
flat angles C4'-P-C4' energy: -75.883
flat angles P-C4'-P energy: -51.430
tors. eta vs tors. theta energy: -106.379
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1106.180366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.180366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.778478 (E_RNA)
where:
Base-Base interactions energy: -766.650
where: short stacking energy: -318.428
Base-Backbone interact. energy: -1.360
local terms energy: -338.768006
where:
bonds (distance) C4'-P energy: -69.137
bonds (distance) P-C4' energy: -59.755
flat angles C4'-P-C4' energy: -72.218
flat angles P-C4'-P energy: -46.564
tors. eta vs tors. theta energy: -91.094
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -1097.306476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.306476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.440590 (E_RNA)
where:
Base-Base interactions energy: -775.629
where: short stacking energy: -314.037
Base-Backbone interact. energy: 0.551
local terms energy: -322.362018
where:
bonds (distance) C4'-P energy: -58.354
bonds (distance) P-C4' energy: -58.663
flat angles C4'-P-C4' energy: -74.524
flat angles P-C4'-P energy: -50.534
tors. eta vs tors. theta energy: -80.287
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -986.604612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.604612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.431523 (E_RNA)
where:
Base-Base interactions energy: -674.404
where: short stacking energy: -299.507
Base-Backbone interact. energy: -0.147
local terms energy: -315.880598
where:
bonds (distance) C4'-P energy: -64.663
bonds (distance) P-C4' energy: -60.695
flat angles C4'-P-C4' energy: -62.927
flat angles P-C4'-P energy: -49.161
tors. eta vs tors. theta energy: -78.434
Dist. restrs. and SS energy: 3.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -981.792610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.792610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.641458 (E_RNA)
where:
Base-Base interactions energy: -669.683
where: short stacking energy: -292.704
Base-Backbone interact. energy: -0.072
local terms energy: -312.887107
where:
bonds (distance) C4'-P energy: -63.367
bonds (distance) P-C4' energy: -58.906
flat angles C4'-P-C4' energy: -66.150
flat angles P-C4'-P energy: -43.564
tors. eta vs tors. theta energy: -80.901
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -927.333457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.333457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.081277 (E_RNA)
where:
Base-Base interactions energy: -649.329
where: short stacking energy: -254.309
Base-Backbone interact. energy: 1.272
local terms energy: -282.024525
where:
bonds (distance) C4'-P energy: -49.755
bonds (distance) P-C4' energy: -62.697
flat angles C4'-P-C4' energy: -64.621
flat angles P-C4'-P energy: -44.577
tors. eta vs tors. theta energy: -60.374
Dist. restrs. and SS energy: 2.748 (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: 5
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -870.964745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.964745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.867914 (E_RNA)
where:
Base-Base interactions energy: -581.655
where: short stacking energy: -245.082
Base-Backbone interact. energy: -1.281
local terms energy: -288.931722
where:
bonds (distance) C4'-P energy: -59.843
bonds (distance) P-C4' energy: -55.009
flat angles C4'-P-C4' energy: -73.659
flat angles P-C4'-P energy: -46.692
tors. eta vs tors. theta energy: -53.729
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -839.463033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.463033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.751428 (E_RNA)
where:
Base-Base interactions energy: -559.938
where: short stacking energy: -228.707
Base-Backbone interact. energy: -0.185
local terms energy: -280.628922
where:
bonds (distance) C4'-P energy: -48.298
bonds (distance) P-C4' energy: -69.555
flat angles C4'-P-C4' energy: -69.472
flat angles P-C4'-P energy: -37.907
tors. eta vs tors. theta energy: -55.398
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -820.619695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.619695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.588262 (E_RNA)
where:
Base-Base interactions energy: -561.894
where: short stacking energy: -227.669
Base-Backbone interact. energy: -0.150
local terms energy: -260.544004
where:
bonds (distance) C4'-P energy: -58.674
bonds (distance) P-C4' energy: -50.372
flat angles C4'-P-C4' energy: -54.158
flat angles P-C4'-P energy: -42.251
tors. eta vs tors. theta energy: -55.089
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1232.862788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.862788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.451236 (E_RNA)
where:
Base-Base interactions energy: -875.199
where: short stacking energy: -355.166
Base-Backbone interact. energy: -0.883
local terms energy: -357.369395
where:
bonds (distance) C4'-P energy: -64.424
bonds (distance) P-C4' energy: -66.260
flat angles C4'-P-C4' energy: -73.719
flat angles P-C4'-P energy: -52.775
tors. eta vs tors. theta energy: -100.192
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1203.147789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.147789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.371007 (E_RNA)
where:
Base-Base interactions energy: -841.420
where: short stacking energy: -345.834
Base-Backbone interact. energy: -1.733
local terms energy: -360.217961
where:
bonds (distance) C4'-P energy: -68.884
bonds (distance) P-C4' energy: -64.309
flat angles C4'-P-C4' energy: -77.432
flat angles P-C4'-P energy: -41.940
tors. eta vs tors. theta energy: -107.652
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1134.262593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.262593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.811630 (E_RNA)
where:
Base-Base interactions energy: -782.114
where: short stacking energy: -348.988
Base-Backbone interact. energy: -1.492
local terms energy: -351.205664
where:
bonds (distance) C4'-P energy: -66.758
bonds (distance) P-C4' energy: -61.688
flat angles C4'-P-C4' energy: -74.427
flat angles P-C4'-P energy: -50.597
tors. eta vs tors. theta energy: -97.736
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1090.340592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.340592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.494538 (E_RNA)
where:
Base-Base interactions energy: -768.634
where: short stacking energy: -299.917
Base-Backbone interact. energy: -1.201
local terms energy: -321.660373
where:
bonds (distance) C4'-P energy: -62.179
bonds (distance) P-C4' energy: -70.001
flat angles C4'-P-C4' energy: -69.322
flat angles P-C4'-P energy: -42.786
tors. eta vs tors. theta energy: -77.373
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1009.321790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.321790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.211953 (E_RNA)
where:
Base-Base interactions energy: -710.475
where: short stacking energy: -292.376
Base-Backbone interact. energy: 2.316
local terms energy: -303.052341
where:
bonds (distance) C4'-P energy: -49.249
bonds (distance) P-C4' energy: -63.502
flat angles C4'-P-C4' energy: -75.567
flat angles P-C4'-P energy: -40.379
tors. eta vs tors. theta energy: -74.356
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: 2
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -958.861177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.861177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.580927 (E_RNA)
where:
Base-Base interactions energy: -649.629
where: short stacking energy: -283.146
Base-Backbone interact. energy: -0.461
local terms energy: -309.490667
where:
bonds (distance) C4'-P energy: -63.845
bonds (distance) P-C4' energy: -61.964
flat angles C4'-P-C4' energy: -60.324
flat angles P-C4'-P energy: -43.752
tors. eta vs tors. theta energy: -79.606
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -964.159425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.159425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.435497 (E_RNA)
where:
Base-Base interactions energy: -686.189
where: short stacking energy: -282.902
Base-Backbone interact. energy: -0.378
local terms energy: -279.868869
where:
bonds (distance) C4'-P energy: -47.229
bonds (distance) P-C4' energy: -56.076
flat angles C4'-P-C4' energy: -74.436
flat angles P-C4'-P energy: -27.930
tors. eta vs tors. theta energy: -74.197
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -861.694194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.694194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.587449 (E_RNA)
where:
Base-Base interactions energy: -601.882
where: short stacking energy: -267.457
Base-Backbone interact. energy: -1.773
local terms energy: -260.933039
where:
bonds (distance) C4'-P energy: -44.942
bonds (distance) P-C4' energy: -53.461
flat angles C4'-P-C4' energy: -60.702
flat angles P-C4'-P energy: -43.004
tors. eta vs tors. theta energy: -58.824
Dist. restrs. and SS energy: 2.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -831.145835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.145835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.347038 (E_RNA)
where:
Base-Base interactions energy: -591.872
where: short stacking energy: -238.330
Base-Backbone interact. energy: 0.425
local terms energy: -241.900205
where:
bonds (distance) C4'-P energy: -41.808
bonds (distance) P-C4' energy: -52.757
flat angles C4'-P-C4' energy: -53.907
flat angles P-C4'-P energy: -41.615
tors. eta vs tors. theta energy: -51.815
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: 10, replica: 3
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -805.826014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.826014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.428365 (E_RNA)
where:
Base-Base interactions energy: -555.862
where: short stacking energy: -231.387
Base-Backbone interact. energy: -0.242
local terms energy: -255.323858
where:
bonds (distance) C4'-P energy: -55.453
bonds (distance) P-C4' energy: -55.065
flat angles C4'-P-C4' energy: -63.971
flat angles P-C4'-P energy: -24.215
tors. eta vs tors. theta energy: -56.619
Dist. restrs. and SS energy: 5.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1209.438754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.438754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.812321 (E_RNA)
where:
Base-Base interactions energy: -859.831
where: short stacking energy: -350.878
Base-Backbone interact. energy: 0.230
local terms energy: -350.211189
where:
bonds (distance) C4'-P energy: -69.183
bonds (distance) P-C4' energy: -67.679
flat angles C4'-P-C4' energy: -67.277
flat angles P-C4'-P energy: -53.297
tors. eta vs tors. theta energy: -92.774
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1190.690140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.690140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.459224 (E_RNA)
where:
Base-Base interactions energy: -823.060
where: short stacking energy: -342.741
Base-Backbone interact. energy: 1.775
local terms energy: -370.174021
where:
bonds (distance) C4'-P energy: -68.579
bonds (distance) P-C4' energy: -69.259
flat angles C4'-P-C4' energy: -77.161
flat angles P-C4'-P energy: -50.727
tors. eta vs tors. theta energy: -104.448
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1131.565834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.565834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.093464 (E_RNA)
where:
Base-Base interactions energy: -772.583
where: short stacking energy: -332.848
Base-Backbone interact. energy: 1.774
local terms energy: -361.283711
where:
bonds (distance) C4'-P energy: -56.498
bonds (distance) P-C4' energy: -67.757
flat angles C4'-P-C4' energy: -81.018
flat angles P-C4'-P energy: -55.412
tors. eta vs tors. theta energy: -100.599
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1086.662476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.662476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.831247 (E_RNA)
where:
Base-Base interactions energy: -779.174
where: short stacking energy: -315.260
Base-Backbone interact. energy: -1.052
local terms energy: -307.605278
where:
bonds (distance) C4'-P energy: -57.609
bonds (distance) P-C4' energy: -59.512
flat angles C4'-P-C4' energy: -69.985
flat angles P-C4'-P energy: -43.737
tors. eta vs tors. theta energy: -76.763
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: 5, replica: 7
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -979.561616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.561616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.521554 (E_RNA)
where:
Base-Base interactions energy: -684.849
where: short stacking energy: -292.388
Base-Backbone interact. energy: -1.021
local terms energy: -295.651452
where:
bonds (distance) C4'-P energy: -65.994
bonds (distance) P-C4' energy: -59.736
flat angles C4'-P-C4' energy: -53.474
flat angles P-C4'-P energy: -44.821
tors. eta vs tors. theta energy: -71.626
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: 6, replica: 2
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -963.603038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.603038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.486067 (E_RNA)
where:
Base-Base interactions energy: -648.382
where: short stacking energy: -282.788
Base-Backbone interact. energy: -1.114
local terms energy: -314.990604
where:
bonds (distance) C4'-P energy: -56.175
bonds (distance) P-C4' energy: -59.170
flat angles C4'-P-C4' energy: -68.575
flat angles P-C4'-P energy: -50.436
tors. eta vs tors. theta energy: -80.635
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -917.666865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.666865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.245027 (E_RNA)
where:
Base-Base interactions energy: -621.043
where: short stacking energy: -275.351
Base-Backbone interact. energy: -1.288
local terms energy: -295.913894
where:
bonds (distance) C4'-P energy: -48.578
bonds (distance) P-C4' energy: -63.890
flat angles C4'-P-C4' energy: -64.457
flat angles P-C4'-P energy: -53.064
tors. eta vs tors. theta energy: -65.925
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -906.235163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.235163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.089206 (E_RNA)
where:
Base-Base interactions energy: -646.464
where: short stacking energy: -261.289
Base-Backbone interact. energy: -2.015
local terms energy: -258.609961
where:
bonds (distance) C4'-P energy: -46.053
bonds (distance) P-C4' energy: -43.935
flat angles C4'-P-C4' energy: -65.186
flat angles P-C4'-P energy: -43.384
tors. eta vs tors. theta energy: -60.052
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -842.296805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.296805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.701807 (E_RNA)
where:
Base-Base interactions energy: -576.105
where: short stacking energy: -244.081
Base-Backbone interact. energy: -1.355
local terms energy: -269.242257
where:
bonds (distance) C4'-P energy: -53.186
bonds (distance) P-C4' energy: -56.962
flat angles C4'-P-C4' energy: -54.025
flat angles P-C4'-P energy: -41.885
tors. eta vs tors. theta energy: -63.185
Dist. restrs. and SS energy: 4.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -822.523554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.523554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.045138 (E_RNA)
where:
Base-Base interactions energy: -585.623
where: short stacking energy: -238.731
Base-Backbone interact. energy: 1.074
local terms energy: -242.496632
where:
bonds (distance) C4'-P energy: -44.099
bonds (distance) P-C4' energy: -57.291
flat angles C4'-P-C4' energy: -61.536
flat angles P-C4'-P energy: -26.592
tors. eta vs tors. theta energy: -52.979
Dist. restrs. and SS energy: 4.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1222.780162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.780162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.171750 (E_RNA)
where:
Base-Base interactions energy: -860.396
where: short stacking energy: -350.972
Base-Backbone interact. energy: -0.952
local terms energy: -361.823000
where:
bonds (distance) C4'-P energy: -71.326
bonds (distance) P-C4' energy: -67.637
flat angles C4'-P-C4' energy: -76.623
flat angles P-C4'-P energy: -49.693
tors. eta vs tors. theta energy: -96.544
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1185.893125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.893125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.335449 (E_RNA)
where:
Base-Base interactions energy: -825.410
where: short stacking energy: -353.005
Base-Backbone interact. energy: -1.346
local terms energy: -359.579309
where:
bonds (distance) C4'-P energy: -64.932
bonds (distance) P-C4' energy: -70.007
flat angles C4'-P-C4' energy: -75.286
flat angles P-C4'-P energy: -46.374
tors. eta vs tors. theta energy: -102.980
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1129.372669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.372669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.200434 (E_RNA)
where:
Base-Base interactions energy: -792.329
where: short stacking energy: -317.703
Base-Backbone interact. energy: -0.567
local terms energy: -337.370867
where:
bonds (distance) C4'-P energy: -57.615
bonds (distance) P-C4' energy: -70.622
flat angles C4'-P-C4' energy: -74.306
flat angles P-C4'-P energy: -39.992
tors. eta vs tors. theta energy: -94.836
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1083.430262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.430262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.403151 (E_RNA)
where:
Base-Base interactions energy: -768.427
where: short stacking energy: -315.256
Base-Backbone interact. energy: -0.267
local terms energy: -315.709503
where:
bonds (distance) C4'-P energy: -52.067
bonds (distance) P-C4' energy: -67.535
flat angles C4'-P-C4' energy: -63.615
flat angles P-C4'-P energy: -46.097
tors. eta vs tors. theta energy: -86.396
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -979.248134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.248134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.157714 (E_RNA)
where:
Base-Base interactions energy: -645.854
where: short stacking energy: -289.038
Base-Backbone interact. energy: -0.303
local terms energy: -334.000026
where:
bonds (distance) C4'-P energy: -68.313
bonds (distance) P-C4' energy: -67.763
flat angles C4'-P-C4' energy: -69.303
flat angles P-C4'-P energy: -53.482
tors. eta vs tors. theta energy: -75.139
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -961.023520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.023520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.593194 (E_RNA)
where:
Base-Base interactions energy: -655.827
where: short stacking energy: -273.994
Base-Backbone interact. energy: -1.157
local terms energy: -306.609243
where:
bonds (distance) C4'-P energy: -59.127
bonds (distance) P-C4' energy: -63.852
flat angles C4'-P-C4' energy: -71.226
flat angles P-C4'-P energy: -39.588
tors. eta vs tors. theta energy: -72.817
Dist. restrs. and SS energy: 2.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -888.171473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.171473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.724578 (E_RNA)
where:
Base-Base interactions energy: -622.131
where: short stacking energy: -247.340
Base-Backbone interact. energy: -0.492
local terms energy: -273.100865
where:
bonds (distance) C4'-P energy: -61.997
bonds (distance) P-C4' energy: -52.918
flat angles C4'-P-C4' energy: -64.115
flat angles P-C4'-P energy: -41.916
tors. eta vs tors. theta energy: -52.155
Dist. restrs. and SS energy: 7.553 (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: 6
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -876.742250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.742250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.050276 (E_RNA)
where:
Base-Base interactions energy: -603.954
where: short stacking energy: -251.170
Base-Backbone interact. energy: -0.986
local terms energy: -273.110240
where:
bonds (distance) C4'-P energy: -57.892
bonds (distance) P-C4' energy: -59.755
flat angles C4'-P-C4' energy: -56.297
flat angles P-C4'-P energy: -37.096
tors. eta vs tors. theta energy: -62.070
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -831.178059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.178059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.552291 (E_RNA)
where:
Base-Base interactions energy: -583.060
where: short stacking energy: -232.009
Base-Backbone interact. energy: -1.256
local terms energy: -247.235959
where:
bonds (distance) C4'-P energy: -57.113
bonds (distance) P-C4' energy: -50.194
flat angles C4'-P-C4' energy: -50.575
flat angles P-C4'-P energy: -41.968
tors. eta vs tors. theta energy: -47.385
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -802.868139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.868139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.004331 (E_RNA)
where:
Base-Base interactions energy: -555.187
where: short stacking energy: -226.235
Base-Backbone interact. energy: 0.774
local terms energy: -250.591797
where:
bonds (distance) C4'-P energy: -49.425
bonds (distance) P-C4' energy: -59.786
flat angles C4'-P-C4' energy: -53.032
flat angles P-C4'-P energy: -33.581
tors. eta vs tors. theta energy: -54.768
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: 1, replica: 9
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1219.639458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.639458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.979218 (E_RNA)
where:
Base-Base interactions energy: -865.609
where: short stacking energy: -339.074
Base-Backbone interact. energy: -1.404
local terms energy: -352.965996
where:
bonds (distance) C4'-P energy: -66.522
bonds (distance) P-C4' energy: -61.262
flat angles C4'-P-C4' energy: -71.213
flat angles P-C4'-P energy: -57.438
tors. eta vs tors. theta energy: -96.532
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1161.164131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.164131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.253230 (E_RNA)
where:
Base-Base interactions energy: -785.813
where: short stacking energy: -343.050
Base-Backbone interact. energy: -0.871
local terms energy: -375.568741
where:
bonds (distance) C4'-P energy: -64.314
bonds (distance) P-C4' energy: -73.090
flat angles C4'-P-C4' energy: -82.040
flat angles P-C4'-P energy: -52.181
tors. eta vs tors. theta energy: -103.943
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1145.057337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.057337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.973268 (E_RNA)
where:
Base-Base interactions energy: -813.020
where: short stacking energy: -335.725
Base-Backbone interact. energy: 0.978
local terms energy: -333.931112
where:
bonds (distance) C4'-P energy: -60.165
bonds (distance) P-C4' energy: -57.986
flat angles C4'-P-C4' energy: -70.398
flat angles P-C4'-P energy: -54.090
tors. eta vs tors. theta energy: -91.291
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: 4
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1085.968414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.968414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.572929 (E_RNA)
where:
Base-Base interactions energy: -753.631
where: short stacking energy: -302.363
Base-Backbone interact. energy: 0.247
local terms energy: -333.188770
where:
bonds (distance) C4'-P energy: -67.046
bonds (distance) P-C4' energy: -69.090
flat angles C4'-P-C4' energy: -77.162
flat angles P-C4'-P energy: -37.313
tors. eta vs tors. theta energy: -82.578
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -996.601957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.601957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.261287 (E_RNA)
where:
Base-Base interactions energy: -697.559
where: short stacking energy: -295.808
Base-Backbone interact. energy: 1.324
local terms energy: -301.025430
where:
bonds (distance) C4'-P energy: -65.810
bonds (distance) P-C4' energy: -53.328
flat angles C4'-P-C4' energy: -61.329
flat angles P-C4'-P energy: -45.751
tors. eta vs tors. theta energy: -74.808
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -959.949025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.949025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.914903 (E_RNA)
where:
Base-Base interactions energy: -649.498
where: short stacking energy: -281.442
Base-Backbone interact. energy: -1.527
local terms energy: -309.890120
where:
bonds (distance) C4'-P energy: -65.642
bonds (distance) P-C4' energy: -56.813
flat angles C4'-P-C4' energy: -63.910
flat angles P-C4'-P energy: -53.082
tors. eta vs tors. theta energy: -70.444
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -902.770337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.770337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.220034 (E_RNA)
where:
Base-Base interactions energy: -641.620
where: short stacking energy: -253.074
Base-Backbone interact. energy: 6.182
local terms energy: -274.781377
where:
bonds (distance) C4'-P energy: -59.221
bonds (distance) P-C4' energy: -59.045
flat angles C4'-P-C4' energy: -55.541
flat angles P-C4'-P energy: -41.021
tors. eta vs tors. theta energy: -59.953
Dist. restrs. and SS energy: 7.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -893.947000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.947000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.386169 (E_RNA)
where:
Base-Base interactions energy: -616.871
where: short stacking energy: -255.860
Base-Backbone interact. energy: 3.305
local terms energy: -280.820252
where:
bonds (distance) C4'-P energy: -57.157
bonds (distance) P-C4' energy: -60.811
flat angles C4'-P-C4' energy: -61.795
flat angles P-C4'-P energy: -40.559
tors. eta vs tors. theta energy: -60.498
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -798.658066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.658066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.104804 (E_RNA)
where:
Base-Base interactions energy: -539.252
where: short stacking energy: -231.828
Base-Backbone interact. energy: 0.492
local terms energy: -264.344689
where:
bonds (distance) C4'-P energy: -58.215
bonds (distance) P-C4' energy: -55.884
flat angles C4'-P-C4' energy: -55.875
flat angles P-C4'-P energy: -42.999
tors. eta vs tors. theta energy: -51.371
Dist. restrs. and SS energy: 4.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -799.247313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.247313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.342508 (E_RNA)
where:
Base-Base interactions energy: -563.948
where: short stacking energy: -204.502
Base-Backbone interact. energy: 0.647
local terms energy: -238.040933
where:
bonds (distance) C4'-P energy: -61.670
bonds (distance) P-C4' energy: -46.657
flat angles C4'-P-C4' energy: -53.283
flat angles P-C4'-P energy: -34.607
tors. eta vs tors. theta energy: -41.823
Dist. restrs. and SS energy: 2.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1196.899458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.899458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.472402 (E_RNA)
where:
Base-Base interactions energy: -829.817
where: short stacking energy: -338.685
Base-Backbone interact. energy: 1.079
local terms energy: -368.734525
where:
bonds (distance) C4'-P energy: -66.022
bonds (distance) P-C4' energy: -64.116
flat angles C4'-P-C4' energy: -76.173
flat angles P-C4'-P energy: -57.757
tors. eta vs tors. theta energy: -104.667
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1159.277801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.277801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.978816 (E_RNA)
where:
Base-Base interactions energy: -801.823
where: short stacking energy: -348.620
Base-Backbone interact. energy: -1.183
local terms energy: -356.973026
where:
bonds (distance) C4'-P energy: -65.747
bonds (distance) P-C4' energy: -72.174
flat angles C4'-P-C4' energy: -78.146
flat angles P-C4'-P energy: -40.576
tors. eta vs tors. theta energy: -100.330
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1131.340815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.340815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.048481 (E_RNA)
where:
Base-Base interactions energy: -783.590
where: short stacking energy: -317.306
Base-Backbone interact. energy: -0.131
local terms energy: -348.327972
where:
bonds (distance) C4'-P energy: -69.927
bonds (distance) P-C4' energy: -60.002
flat angles C4'-P-C4' energy: -76.537
flat angles P-C4'-P energy: -48.823
tors. eta vs tors. theta energy: -93.039
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -1070.182359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.182359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.588143 (E_RNA)
where:
Base-Base interactions energy: -749.748
where: short stacking energy: -309.503
Base-Backbone interact. energy: -2.246
local terms energy: -318.594207
where:
bonds (distance) C4'-P energy: -59.580
bonds (distance) P-C4' energy: -57.685
flat angles C4'-P-C4' energy: -73.604
flat angles P-C4'-P energy: -46.752
tors. eta vs tors. theta energy: -80.973
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1007.081626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.081626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.481475 (E_RNA)
where:
Base-Base interactions energy: -669.986
where: short stacking energy: -285.668
Base-Backbone interact. energy: -1.001
local terms energy: -337.494215
where:
bonds (distance) C4'-P energy: -60.782
bonds (distance) P-C4' energy: -71.370
flat angles C4'-P-C4' energy: -67.655
flat angles P-C4'-P energy: -56.659
tors. eta vs tors. theta energy: -81.027
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -960.049922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.049922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.745147 (E_RNA)
where:
Base-Base interactions energy: -668.691
where: short stacking energy: -301.407
Base-Backbone interact. energy: -2.150
local terms energy: -289.904600
where:
bonds (distance) C4'-P energy: -50.320
bonds (distance) P-C4' energy: -59.782
flat angles C4'-P-C4' energy: -61.746
flat angles P-C4'-P energy: -41.653
tors. eta vs tors. theta energy: -76.403
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -951.027749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.027749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.857216 (E_RNA)
where:
Base-Base interactions energy: -664.979
where: short stacking energy: -287.818
Base-Backbone interact. energy: -1.452
local terms energy: -285.425899
where:
bonds (distance) C4'-P energy: -53.435
bonds (distance) P-C4' energy: -59.608
flat angles C4'-P-C4' energy: -54.376
flat angles P-C4'-P energy: -41.166
tors. eta vs tors. theta energy: -76.841
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -881.237841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.237841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.043744 (E_RNA)
where:
Base-Base interactions energy: -616.028
where: short stacking energy: -267.046
Base-Backbone interact. energy: -0.917
local terms energy: -270.098912
where:
bonds (distance) C4'-P energy: -58.833
bonds (distance) P-C4' energy: -44.416
flat angles C4'-P-C4' energy: -64.454
flat angles P-C4'-P energy: -38.820
tors. eta vs tors. theta energy: -63.576
Dist. restrs. and SS energy: 5.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -841.518001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.518001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.930408 (E_RNA)
where:
Base-Base interactions energy: -587.791
where: short stacking energy: -234.776
Base-Backbone interact. energy: -0.130
local terms energy: -256.008693
where:
bonds (distance) C4'-P energy: -52.443
bonds (distance) P-C4' energy: -63.454
flat angles C4'-P-C4' energy: -56.230
flat angles P-C4'-P energy: -28.613
tors. eta vs tors. theta energy: -55.269
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: 10, replica: 3
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -814.622982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.622982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.244698 (E_RNA)
where:
Base-Base interactions energy: -563.664
where: short stacking energy: -224.300
Base-Backbone interact. energy: -1.635
local terms energy: -255.074118
where:
bonds (distance) C4'-P energy: -49.104
bonds (distance) P-C4' energy: -53.558
flat angles C4'-P-C4' energy: -67.166
flat angles P-C4'-P energy: -37.617
tors. eta vs tors. theta energy: -47.629
Dist. restrs. and SS energy: 5.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1199.278208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.278208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.914627 (E_RNA)
where:
Base-Base interactions energy: -824.494
where: short stacking energy: -348.890
Base-Backbone interact. energy: -0.658
local terms energy: -374.762855
where:
bonds (distance) C4'-P energy: -69.450
bonds (distance) P-C4' energy: -69.744
flat angles C4'-P-C4' energy: -80.240
flat angles P-C4'-P energy: -53.546
tors. eta vs tors. theta energy: -101.783
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1178.380456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.380456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.662786 (E_RNA)
where:
Base-Base interactions energy: -835.432
where: short stacking energy: -337.257
Base-Backbone interact. energy: -0.215
local terms energy: -345.306250
where:
bonds (distance) C4'-P energy: -66.733
bonds (distance) P-C4' energy: -64.954
flat angles C4'-P-C4' energy: -77.926
flat angles P-C4'-P energy: -42.011
tors. eta vs tors. theta energy: -93.683
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1128.329078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.329078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.761775 (E_RNA)
where:
Base-Base interactions energy: -780.485
where: short stacking energy: -329.621
Base-Backbone interact. energy: -1.120
local terms energy: -347.157280
where:
bonds (distance) C4'-P energy: -59.581
bonds (distance) P-C4' energy: -64.475
flat angles C4'-P-C4' energy: -75.278
flat angles P-C4'-P energy: -53.143
tors. eta vs tors. theta energy: -94.681
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1053.449983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.449983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.026549 (E_RNA)
where:
Base-Base interactions energy: -719.919
where: short stacking energy: -314.094
Base-Backbone interact. energy: 0.223
local terms energy: -334.330397
where:
bonds (distance) C4'-P energy: -64.176
bonds (distance) P-C4' energy: -66.992
flat angles C4'-P-C4' energy: -73.452
flat angles P-C4'-P energy: -48.031
tors. eta vs tors. theta energy: -81.679
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1019.501776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.501776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.096781 (E_RNA)
where:
Base-Base interactions energy: -715.687
where: short stacking energy: -299.009
Base-Backbone interact. energy: -1.075
local terms energy: -303.334563
where:
bonds (distance) C4'-P energy: -63.403
bonds (distance) P-C4' energy: -63.269
flat angles C4'-P-C4' energy: -55.352
flat angles P-C4'-P energy: -43.857
tors. eta vs tors. theta energy: -77.454
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -978.761322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.761322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.182175 (E_RNA)
where:
Base-Base interactions energy: -676.484
where: short stacking energy: -298.153
Base-Backbone interact. energy: -0.166
local terms energy: -302.532040
where:
bonds (distance) C4'-P energy: -69.829
bonds (distance) P-C4' energy: -61.771
flat angles C4'-P-C4' energy: -57.625
flat angles P-C4'-P energy: -38.897
tors. eta vs tors. theta energy: -74.410
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -928.726825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.726825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.254047 (E_RNA)
where:
Base-Base interactions energy: -657.522
where: short stacking energy: -259.676
Base-Backbone interact. energy: 1.036
local terms energy: -273.074243
where:
bonds (distance) C4'-P energy: -69.337
bonds (distance) P-C4' energy: -61.880
flat angles C4'-P-C4' energy: -51.910
flat angles P-C4'-P energy: -34.323
tors. eta vs tors. theta energy: -55.624
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -847.157363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.157363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.356885 (E_RNA)
where:
Base-Base interactions energy: -582.380
where: short stacking energy: -234.686
Base-Backbone interact. energy: 0.271
local terms energy: -269.248599
where:
bonds (distance) C4'-P energy: -68.225
bonds (distance) P-C4' energy: -63.933
flat angles C4'-P-C4' energy: -53.983
flat angles P-C4'-P energy: -30.875
tors. eta vs tors. theta energy: -52.232
Dist. restrs. and SS energy: 4.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -833.856971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.856971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.612573 (E_RNA)
where:
Base-Base interactions energy: -579.297
where: short stacking energy: -230.794
Base-Backbone interact. energy: -0.608
local terms energy: -256.707686
where:
bonds (distance) C4'-P energy: -61.855
bonds (distance) P-C4' energy: -53.851
flat angles C4'-P-C4' energy: -55.198
flat angles P-C4'-P energy: -41.013
tors. eta vs tors. theta energy: -44.790
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: 10, replica: 3
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -808.570188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.570188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.772876 (E_RNA)
where:
Base-Base interactions energy: -572.454
where: short stacking energy: -218.970
Base-Backbone interact. energy: -1.185
local terms energy: -239.133072
where:
bonds (distance) C4'-P energy: -43.769
bonds (distance) P-C4' energy: -47.517
flat angles C4'-P-C4' energy: -61.724
flat angles P-C4'-P energy: -42.366
tors. eta vs tors. theta energy: -43.758
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1207.155044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.155044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.570337 (E_RNA)
where:
Base-Base interactions energy: -831.916
where: short stacking energy: -351.682
Base-Backbone interact. energy: 0.917
local terms energy: -378.922785
where:
bonds (distance) C4'-P energy: -63.974
bonds (distance) P-C4' energy: -70.403
flat angles C4'-P-C4' energy: -83.007
flat angles P-C4'-P energy: -63.633
tors. eta vs tors. theta energy: -97.906
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1198.163111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.163111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.534315 (E_RNA)
where:
Base-Base interactions energy: -848.346
where: short stacking energy: -369.752
Base-Backbone interact. energy: 0.801
local terms energy: -350.990141
where:
bonds (distance) C4'-P energy: -64.528
bonds (distance) P-C4' energy: -58.203
flat angles C4'-P-C4' energy: -72.513
flat angles P-C4'-P energy: -51.487
tors. eta vs tors. theta energy: -104.259
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1090.471431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.471431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.062673 (E_RNA)
where:
Base-Base interactions energy: -759.107
where: short stacking energy: -327.449
Base-Backbone interact. energy: -0.943
local terms energy: -331.012492
where:
bonds (distance) C4'-P energy: -49.958
bonds (distance) P-C4' energy: -71.075
flat angles C4'-P-C4' energy: -71.010
flat angles P-C4'-P energy: -43.418
tors. eta vs tors. theta energy: -95.552
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1108.356670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.356670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.778534 (E_RNA)
where:
Base-Base interactions energy: -763.714
where: short stacking energy: -322.340
Base-Backbone interact. energy: -1.532
local terms energy: -343.532691
where:
bonds (distance) C4'-P energy: -66.382
bonds (distance) P-C4' energy: -60.270
flat angles C4'-P-C4' energy: -69.477
flat angles P-C4'-P energy: -57.218
tors. eta vs tors. theta energy: -90.185
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1053.385013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.385013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.070700 (E_RNA)
where:
Base-Base interactions energy: -743.411
where: short stacking energy: -292.614
Base-Backbone interact. energy: -0.888
local terms energy: -309.771447
where:
bonds (distance) C4'-P energy: -53.025
bonds (distance) P-C4' energy: -69.641
flat angles C4'-P-C4' energy: -68.863
flat angles P-C4'-P energy: -37.997
tors. eta vs tors. theta energy: -80.245
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -986.522726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.522726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.556645 (E_RNA)
where:
Base-Base interactions energy: -681.931
where: short stacking energy: -275.844
Base-Backbone interact. energy: 0.006
local terms energy: -305.631914
where:
bonds (distance) C4'-P energy: -61.565
bonds (distance) P-C4' energy: -64.815
flat angles C4'-P-C4' energy: -66.450
flat angles P-C4'-P energy: -42.388
tors. eta vs tors. theta energy: -70.413
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -929.072302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.072302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.755755 (E_RNA)
where:
Base-Base interactions energy: -662.514
where: short stacking energy: -258.048
Base-Backbone interact. energy: -1.755
local terms energy: -266.486927
where:
bonds (distance) C4'-P energy: -51.179
bonds (distance) P-C4' energy: -60.618
flat angles C4'-P-C4' energy: -55.081
flat angles P-C4'-P energy: -41.739
tors. eta vs tors. theta energy: -57.870
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: 8, replica: 8
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -856.413793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.413793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.177725 (E_RNA)
where:
Base-Base interactions energy: -593.014
where: short stacking energy: -239.446
Base-Backbone interact. energy: -1.667
local terms energy: -263.496010
where:
bonds (distance) C4'-P energy: -47.056
bonds (distance) P-C4' energy: -61.647
flat angles C4'-P-C4' energy: -67.874
flat angles P-C4'-P energy: -37.138
tors. eta vs tors. theta energy: -49.780
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: 9, replica: 3
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -830.390308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.390308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.166676 (E_RNA)
where:
Base-Base interactions energy: -582.329
where: short stacking energy: -218.841
Base-Backbone interact. energy: 1.230
local terms energy: -250.066937
where:
bonds (distance) C4'-P energy: -50.270
bonds (distance) P-C4' energy: -56.968
flat angles C4'-P-C4' energy: -56.914
flat angles P-C4'-P energy: -38.582
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -823.993257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.993257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.907636 (E_RNA)
where:
Base-Base interactions energy: -577.042
where: short stacking energy: -231.996
Base-Backbone interact. energy: 0.003
local terms energy: -247.869356
where:
bonds (distance) C4'-P energy: -49.790
bonds (distance) P-C4' energy: -49.171
flat angles C4'-P-C4' energy: -56.670
flat angles P-C4'-P energy: -35.823
tors. eta vs tors. theta energy: -56.415
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1237.497920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.497920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.841068 (E_RNA)
where:
Base-Base interactions energy: -858.738
where: short stacking energy: -348.979
Base-Backbone interact. energy: -1.667
local terms energy: -377.435468
where:
bonds (distance) C4'-P energy: -68.150
bonds (distance) P-C4' energy: -74.532
flat angles C4'-P-C4' energy: -73.835
flat angles P-C4'-P energy: -59.673
tors. eta vs tors. theta energy: -101.246
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1193.897470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.897470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.194694 (E_RNA)
where:
Base-Base interactions energy: -846.864
where: short stacking energy: -347.655
Base-Backbone interact. energy: 0.327
local terms energy: -347.657950
where:
bonds (distance) C4'-P energy: -61.933
bonds (distance) P-C4' energy: -63.027
flat angles C4'-P-C4' energy: -73.690
flat angles P-C4'-P energy: -53.251
tors. eta vs tors. theta energy: -95.757
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1079.276286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.276286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.222691 (E_RNA)
where:
Base-Base interactions energy: -739.205
where: short stacking energy: -321.764
Base-Backbone interact. energy: -0.225
local terms energy: -340.793371
where:
bonds (distance) C4'-P energy: -56.852
bonds (distance) P-C4' energy: -59.122
flat angles C4'-P-C4' energy: -70.651
flat angles P-C4'-P energy: -59.625
tors. eta vs tors. theta energy: -94.543
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1087.385473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.385473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.272018 (E_RNA)
where:
Base-Base interactions energy: -742.474
where: short stacking energy: -313.639
Base-Backbone interact. energy: 4.167
local terms energy: -349.965825
where:
bonds (distance) C4'-P energy: -65.160
bonds (distance) P-C4' energy: -65.743
flat angles C4'-P-C4' energy: -71.881
flat angles P-C4'-P energy: -56.205
tors. eta vs tors. theta energy: -90.976
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1074.591078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.591078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.124412 (E_RNA)
where:
Base-Base interactions energy: -744.641
where: short stacking energy: -284.801
Base-Backbone interact. energy: -1.080
local terms energy: -329.403388
where:
bonds (distance) C4'-P energy: -58.427
bonds (distance) P-C4' energy: -69.579
flat angles C4'-P-C4' energy: -65.432
flat angles P-C4'-P energy: -56.713
tors. eta vs tors. theta energy: -79.253
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -977.402912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.402912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.223148 (E_RNA)
where:
Base-Base interactions energy: -662.601
where: short stacking energy: -281.701
Base-Backbone interact. energy: -0.849
local terms energy: -314.773409
where:
bonds (distance) C4'-P energy: -60.513
bonds (distance) P-C4' energy: -57.587
flat angles C4'-P-C4' energy: -64.079
flat angles P-C4'-P energy: -51.981
tors. eta vs tors. theta energy: -80.614
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -921.640360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.640360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.280955 (E_RNA)
where:
Base-Base interactions energy: -624.532
where: short stacking energy: -245.485
Base-Backbone interact. energy: -1.495
local terms energy: -296.253266
where:
bonds (distance) C4'-P energy: -60.621
bonds (distance) P-C4' energy: -61.188
flat angles C4'-P-C4' energy: -65.739
flat angles P-C4'-P energy: -43.537
tors. eta vs tors. theta energy: -65.168
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -878.121281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.121281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.628281 (E_RNA)
where:
Base-Base interactions energy: -596.366
where: short stacking energy: -240.290
Base-Backbone interact. energy: 0.095
local terms energy: -283.357926
where:
bonds (distance) C4'-P energy: -51.815
bonds (distance) P-C4' energy: -63.778
flat angles C4'-P-C4' energy: -74.860
flat angles P-C4'-P energy: -39.590
tors. eta vs tors. theta energy: -53.315
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: 9, replica: 3
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -847.587531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.587531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.970641 (E_RNA)
where:
Base-Base interactions energy: -572.421
where: short stacking energy: -232.351
Base-Backbone interact. energy: 3.985
local terms energy: -282.533975
where:
bonds (distance) C4'-P energy: -54.147
bonds (distance) P-C4' energy: -68.344
flat angles C4'-P-C4' energy: -63.834
flat angles P-C4'-P energy: -45.702
tors. eta vs tors. theta energy: -50.507
Dist. restrs. and SS energy: 3.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -800.930361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.930361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.016228 (E_RNA)
where:
Base-Base interactions energy: -564.083
where: short stacking energy: -236.369
Base-Backbone interact. energy: 5.694
local terms energy: -244.626723
where:
bonds (distance) C4'-P energy: -44.002
bonds (distance) P-C4' energy: -36.287
flat angles C4'-P-C4' energy: -67.638
flat angles P-C4'-P energy: -43.097
tors. eta vs tors. theta energy: -53.601
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: 1, replica: 10
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1230.775342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.775342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.289641 (E_RNA)
where:
Base-Base interactions energy: -856.373
where: short stacking energy: -350.083
Base-Backbone interact. energy: -1.386
local terms energy: -373.531472
where:
bonds (distance) C4'-P energy: -63.683
bonds (distance) P-C4' energy: -73.270
flat angles C4'-P-C4' energy: -75.589
flat angles P-C4'-P energy: -56.626
tors. eta vs tors. theta energy: -104.362
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1211.200468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.200468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.721268 (E_RNA)
where:
Base-Base interactions energy: -848.399
where: short stacking energy: -344.246
Base-Backbone interact. energy: -1.246
local terms energy: -362.075821
where:
bonds (distance) C4'-P energy: -69.702
bonds (distance) P-C4' energy: -74.354
flat angles C4'-P-C4' energy: -65.520
flat angles P-C4'-P energy: -56.839
tors. eta vs tors. theta energy: -95.661
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1126.435609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.435609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.669977 (E_RNA)
where:
Base-Base interactions energy: -779.769
where: short stacking energy: -349.388
Base-Backbone interact. energy: -0.554
local terms energy: -348.346858
where:
bonds (distance) C4'-P energy: -57.943
bonds (distance) P-C4' energy: -64.946
flat angles C4'-P-C4' energy: -76.468
flat angles P-C4'-P energy: -48.217
tors. eta vs tors. theta energy: -100.773
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: 4, replica: 4
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1104.608620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.608620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.185831 (E_RNA)
where:
Base-Base interactions energy: -772.890
where: short stacking energy: -318.098
Base-Backbone interact. energy: -1.645
local terms energy: -330.682448
where:
bonds (distance) C4'-P energy: -58.201
bonds (distance) P-C4' energy: -63.431
flat angles C4'-P-C4' energy: -80.900
flat angles P-C4'-P energy: -36.186
tors. eta vs tors. theta energy: -91.964
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1051.410659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.410659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.166793 (E_RNA)
where:
Base-Base interactions energy: -732.049
where: short stacking energy: -312.807
Base-Backbone interact. energy: 2.128
local terms energy: -322.245716
where:
bonds (distance) C4'-P energy: -62.422
bonds (distance) P-C4' energy: -68.472
flat angles C4'-P-C4' energy: -68.598
flat angles P-C4'-P energy: -42.010
tors. eta vs tors. theta energy: -80.744
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -983.751379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.751379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.727588 (E_RNA)
where:
Base-Base interactions energy: -686.920
where: short stacking energy: -296.622
Base-Backbone interact. energy: 0.249
local terms energy: -300.055843
where:
bonds (distance) C4'-P energy: -61.011
bonds (distance) P-C4' energy: -67.485
flat angles C4'-P-C4' energy: -71.229
flat angles P-C4'-P energy: -35.795
tors. eta vs tors. theta energy: -64.535
Dist. restrs. and SS energy: 2.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -929.430375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.430375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.826722 (E_RNA)
where:
Base-Base interactions energy: -639.329
where: short stacking energy: -278.794
Base-Backbone interact. energy: 1.199
local terms energy: -291.696733
where:
bonds (distance) C4'-P energy: -61.001
bonds (distance) P-C4' energy: -48.447
flat angles C4'-P-C4' energy: -69.646
flat angles P-C4'-P energy: -40.268
tors. eta vs tors. theta energy: -72.334
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -877.215375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.215375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.032060 (E_RNA)
where:
Base-Base interactions energy: -606.377
where: short stacking energy: -242.598
Base-Backbone interact. energy: -3.226
local terms energy: -269.429770
where:
bonds (distance) C4'-P energy: -56.447
bonds (distance) P-C4' energy: -48.254
flat angles C4'-P-C4' energy: -62.174
flat angles P-C4'-P energy: -46.511
tors. eta vs tors. theta energy: -56.045
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -825.312333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.312333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.342567 (E_RNA)
where:
Base-Base interactions energy: -568.644
where: short stacking energy: -231.238
Base-Backbone interact. energy: 3.888
local terms energy: -261.587063
where:
bonds (distance) C4'-P energy: -60.547
bonds (distance) P-C4' energy: -52.859
flat angles C4'-P-C4' energy: -64.025
flat angles P-C4'-P energy: -33.890
tors. eta vs tors. theta energy: -50.265
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -773.051929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.598554 (E_RNA)
where:
Base-Base interactions energy: -538.933
where: short stacking energy: -209.140
Base-Backbone interact. energy: 4.867
local terms energy: -243.532779
where:
bonds (distance) C4'-P energy: -54.258
bonds (distance) P-C4' energy: -57.951
flat angles C4'-P-C4' energy: -54.337
flat angles P-C4'-P energy: -33.823
tors. eta vs tors. theta energy: -43.164
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: 1, replica: 10
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1204.832598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.832598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.257638 (E_RNA)
where:
Base-Base interactions energy: -842.688
where: short stacking energy: -347.044
Base-Backbone interact. energy: -1.125
local terms energy: -361.444273
where:
bonds (distance) C4'-P energy: -61.859
bonds (distance) P-C4' energy: -68.216
flat angles C4'-P-C4' energy: -75.421
flat angles P-C4'-P energy: -58.417
tors. eta vs tors. theta energy: -97.532
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1192.264560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.264560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.865528 (E_RNA)
where:
Base-Base interactions energy: -839.993
where: short stacking energy: -338.252
Base-Backbone interact. energy: -0.471
local terms energy: -352.401749
where:
bonds (distance) C4'-P energy: -64.859
bonds (distance) P-C4' energy: -67.031
flat angles C4'-P-C4' energy: -72.365
flat angles P-C4'-P energy: -62.465
tors. eta vs tors. theta energy: -85.681
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1113.871086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.871086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.594451 (E_RNA)
where:
Base-Base interactions energy: -751.842
where: short stacking energy: -328.022
Base-Backbone interact. energy: -0.953
local terms energy: -361.799552
where:
bonds (distance) C4'-P energy: -57.342
bonds (distance) P-C4' energy: -62.909
flat angles C4'-P-C4' energy: -84.318
flat angles P-C4'-P energy: -59.257
tors. eta vs tors. theta energy: -97.973
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1087.053814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.053814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.573988 (E_RNA)
where:
Base-Base interactions energy: -740.159
where: short stacking energy: -331.835
Base-Backbone interact. energy: -0.971
local terms energy: -346.444016
where:
bonds (distance) C4'-P energy: -60.612
bonds (distance) P-C4' energy: -69.485
flat angles C4'-P-C4' energy: -72.538
flat angles P-C4'-P energy: -51.262
tors. eta vs tors. theta energy: -92.547
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1076.156348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.156348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.781758 (E_RNA)
where:
Base-Base interactions energy: -757.724
where: short stacking energy: -290.491
Base-Backbone interact. energy: -2.698
local terms energy: -316.359400
where:
bonds (distance) C4'-P energy: -63.526
bonds (distance) P-C4' energy: -53.686
flat angles C4'-P-C4' energy: -71.472
flat angles P-C4'-P energy: -51.581
tors. eta vs tors. theta energy: -76.094
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -961.571913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.571913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.040684 (E_RNA)
where:
Base-Base interactions energy: -674.367
where: short stacking energy: -278.300
Base-Backbone interact. energy: -0.530
local terms energy: -288.143721
where:
bonds (distance) C4'-P energy: -57.556
bonds (distance) P-C4' energy: -58.541
flat angles C4'-P-C4' energy: -66.017
flat angles P-C4'-P energy: -38.886
tors. eta vs tors. theta energy: -67.143
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: 7, replica: 6
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -943.908050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.908050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.296075 (E_RNA)
where:
Base-Base interactions energy: -643.006
where: short stacking energy: -266.301
Base-Backbone interact. energy: -0.711
local terms energy: -300.579476
where:
bonds (distance) C4'-P energy: -47.509
bonds (distance) P-C4' energy: -72.233
flat angles C4'-P-C4' energy: -66.434
flat angles P-C4'-P energy: -43.087
tors. eta vs tors. theta energy: -71.316
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -895.182231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.182231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.317855 (E_RNA)
where:
Base-Base interactions energy: -624.262
where: short stacking energy: -249.417
Base-Backbone interact. energy: 6.617
local terms energy: -278.673439
where:
bonds (distance) C4'-P energy: -59.997
bonds (distance) P-C4' energy: -61.193
flat angles C4'-P-C4' energy: -55.397
flat angles P-C4'-P energy: -42.811
tors. eta vs tors. theta energy: -59.275
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -824.190316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.190316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.892909 (E_RNA)
where:
Base-Base interactions energy: -570.997
where: short stacking energy: -229.338
Base-Backbone interact. energy: -3.126
local terms energy: -256.769707
where:
bonds (distance) C4'-P energy: -47.600
bonds (distance) P-C4' energy: -51.905
flat angles C4'-P-C4' energy: -65.692
flat angles P-C4'-P energy: -40.553
tors. eta vs tors. theta energy: -51.020
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: 10, replica: 5
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -801.683117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.683117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.063478 (E_RNA)
where:
Base-Base interactions energy: -576.084
where: short stacking energy: -217.155
Base-Backbone interact. energy: 0.736
local terms energy: -229.716231
where:
bonds (distance) C4'-P energy: -48.552
bonds (distance) P-C4' energy: -58.331
flat angles C4'-P-C4' energy: -56.870
flat angles P-C4'-P energy: -33.546
tors. eta vs tors. theta energy: -32.417
Dist. restrs. and SS energy: 3.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1225.778792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.778792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.901337 (E_RNA)
where:
Base-Base interactions energy: -873.836
where: short stacking energy: -352.483
Base-Backbone interact. energy: -0.241
local terms energy: -352.834183
where:
bonds (distance) C4'-P energy: -66.507
bonds (distance) P-C4' energy: -65.840
flat angles C4'-P-C4' energy: -69.905
flat angles P-C4'-P energy: -54.565
tors. eta vs tors. theta energy: -96.017
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1198.726019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.726019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.942232 (E_RNA)
where:
Base-Base interactions energy: -859.265
where: short stacking energy: -341.371
Base-Backbone interact. energy: 5.871
local terms energy: -345.547612
where:
bonds (distance) C4'-P energy: -55.786
bonds (distance) P-C4' energy: -71.167
flat angles C4'-P-C4' energy: -70.693
flat angles P-C4'-P energy: -58.856
tors. eta vs tors. theta energy: -89.045
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -1085.587368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.587368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.128318 (E_RNA)
where:
Base-Base interactions energy: -746.337
where: short stacking energy: -320.191
Base-Backbone interact. energy: -1.801
local terms energy: -337.990094
where:
bonds (distance) C4'-P energy: -67.537
bonds (distance) P-C4' energy: -59.676
flat angles C4'-P-C4' energy: -73.125
flat angles P-C4'-P energy: -52.420
tors. eta vs tors. theta energy: -85.233
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: 4, replica: 2
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1087.546535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.546535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.931949 (E_RNA)
where:
Base-Base interactions energy: -746.958
where: short stacking energy: -313.487
Base-Backbone interact. energy: -0.752
local terms energy: -340.222200
where:
bonds (distance) C4'-P energy: -51.720
bonds (distance) P-C4' energy: -65.548
flat angles C4'-P-C4' energy: -70.564
flat angles P-C4'-P energy: -60.790
tors. eta vs tors. theta energy: -91.600
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -1096.456816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.456816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.720615 (E_RNA)
where:
Base-Base interactions energy: -774.672
where: short stacking energy: -319.331
Base-Backbone interact. energy: -1.233
local terms energy: -320.815316
where:
bonds (distance) C4'-P energy: -54.721
bonds (distance) P-C4' energy: -65.040
flat angles C4'-P-C4' energy: -64.405
flat angles P-C4'-P energy: -50.443
tors. eta vs tors. theta energy: -86.207
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -953.568913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.568913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.580422 (E_RNA)
where:
Base-Base interactions energy: -651.720
where: short stacking energy: -259.419
Base-Backbone interact. energy: 1.404
local terms energy: -304.264757
where:
bonds (distance) C4'-P energy: -57.922
bonds (distance) P-C4' energy: -62.420
flat angles C4'-P-C4' energy: -62.364
flat angles P-C4'-P energy: -52.826
tors. eta vs tors. theta energy: -68.732
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: 7, replica: 6
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -927.368783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.368783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.228546 (E_RNA)
where:
Base-Base interactions energy: -622.275
where: short stacking energy: -240.566
Base-Backbone interact. energy: -0.113
local terms energy: -305.840058
where:
bonds (distance) C4'-P energy: -49.335
bonds (distance) P-C4' energy: -72.248
flat angles C4'-P-C4' energy: -69.724
flat angles P-C4'-P energy: -44.321
tors. eta vs tors. theta energy: -70.211
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -901.540132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.540132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.627322 (E_RNA)
where:
Base-Base interactions energy: -625.391
where: short stacking energy: -246.766
Base-Backbone interact. energy: -2.537
local terms energy: -275.698582
where:
bonds (distance) C4'-P energy: -46.633
bonds (distance) P-C4' energy: -60.676
flat angles C4'-P-C4' energy: -54.061
flat angles P-C4'-P energy: -44.712
tors. eta vs tors. theta energy: -69.617
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: 9, replica: 5
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -845.062716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.062716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.854385 (E_RNA)
where:
Base-Base interactions energy: -590.019
where: short stacking energy: -233.554
Base-Backbone interact. energy: -0.550
local terms energy: -255.285583
where:
bonds (distance) C4'-P energy: -36.291
bonds (distance) P-C4' energy: -58.522
flat angles C4'-P-C4' energy: -69.707
flat angles P-C4'-P energy: -33.577
tors. eta vs tors. theta energy: -57.188
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -818.836332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.836332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.187981 (E_RNA)
where:
Base-Base interactions energy: -588.883
where: short stacking energy: -240.017
Base-Backbone interact. energy: 0.075
local terms energy: -231.380409
where:
bonds (distance) C4'-P energy: -49.052
bonds (distance) P-C4' energy: -55.771
flat angles C4'-P-C4' energy: -49.022
flat angles P-C4'-P energy: -32.942
tors. eta vs tors. theta energy: -44.593
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1225.506966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.506966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.368363 (E_RNA)
where:
Base-Base interactions energy: -863.494
where: short stacking energy: -357.035
Base-Backbone interact. energy: -1.208
local terms energy: -361.665946
where:
bonds (distance) C4'-P energy: -66.832
bonds (distance) P-C4' energy: -65.973
flat angles C4'-P-C4' energy: -73.746
flat angles P-C4'-P energy: -54.147
tors. eta vs tors. theta energy: -100.967
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1186.512675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.512675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.494580 (E_RNA)
where:
Base-Base interactions energy: -830.612
where: short stacking energy: -338.424
Base-Backbone interact. energy: -0.359
local terms energy: -356.522885
where:
bonds (distance) C4'-P energy: -69.975
bonds (distance) P-C4' energy: -67.211
flat angles C4'-P-C4' energy: -72.659
flat angles P-C4'-P energy: -52.594
tors. eta vs tors. theta energy: -94.084
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1123.602192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.602192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.442073 (E_RNA)
where:
Base-Base interactions energy: -783.799
where: short stacking energy: -325.486
Base-Backbone interact. energy: -1.551
local terms energy: -339.091788
where:
bonds (distance) C4'-P energy: -70.208
bonds (distance) P-C4' energy: -64.788
flat angles C4'-P-C4' energy: -81.662
flat angles P-C4'-P energy: -43.198
tors. eta vs tors. theta energy: -79.236
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -1129.204016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.204016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.149139 (E_RNA)
where:
Base-Base interactions energy: -810.995
where: short stacking energy: -324.227
Base-Backbone interact. energy: -0.510
local terms energy: -318.644080
where:
bonds (distance) C4'-P energy: -55.992
bonds (distance) P-C4' energy: -59.689
flat angles C4'-P-C4' energy: -67.888
flat angles P-C4'-P energy: -46.515
tors. eta vs tors. theta energy: -88.561
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1042.804924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.804924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.169750 (E_RNA)
where:
Base-Base interactions energy: -722.752
where: short stacking energy: -301.970
Base-Backbone interact. energy: 1.792
local terms energy: -322.209314
where:
bonds (distance) C4'-P energy: -57.052
bonds (distance) P-C4' energy: -59.992
flat angles C4'-P-C4' energy: -72.810
flat angles P-C4'-P energy: -49.855
tors. eta vs tors. theta energy: -82.500
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -971.693445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.693445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.707860 (E_RNA)
where:
Base-Base interactions energy: -668.536
where: short stacking energy: -293.744
Base-Backbone interact. energy: 0.026
local terms energy: -304.198683
where:
bonds (distance) C4'-P energy: -54.189
bonds (distance) P-C4' energy: -65.755
flat angles C4'-P-C4' energy: -61.292
flat angles P-C4'-P energy: -47.473
tors. eta vs tors. theta energy: -75.490
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -937.335852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.335852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.613046 (E_RNA)
where:
Base-Base interactions energy: -649.640
where: short stacking energy: -273.991
Base-Backbone interact. energy: -0.877
local terms energy: -288.095853
where:
bonds (distance) C4'-P energy: -65.080
bonds (distance) P-C4' energy: -58.685
flat angles C4'-P-C4' energy: -59.029
flat angles P-C4'-P energy: -33.673
tors. eta vs tors. theta energy: -71.630
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -892.251834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.251834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.412536 (E_RNA)
where:
Base-Base interactions energy: -642.798
where: short stacking energy: -254.718
Base-Backbone interact. energy: -1.261
local terms energy: -250.353798
where:
bonds (distance) C4'-P energy: -46.328
bonds (distance) P-C4' energy: -53.279
flat angles C4'-P-C4' energy: -45.317
flat angles P-C4'-P energy: -34.193
tors. eta vs tors. theta energy: -71.237
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: 9, replica: 5
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -841.906518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.906518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.062754 (E_RNA)
where:
Base-Base interactions energy: -578.514
where: short stacking energy: -242.535
Base-Backbone interact. energy: 1.037
local terms energy: -270.585681
where:
bonds (distance) C4'-P energy: -57.158
bonds (distance) P-C4' energy: -52.934
flat angles C4'-P-C4' energy: -66.035
flat angles P-C4'-P energy: -39.596
tors. eta vs tors. theta energy: -54.863
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -776.276441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.276441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.121852 (E_RNA)
where:
Base-Base interactions energy: -536.870
where: short stacking energy: -208.343
Base-Backbone interact. energy: 4.313
local terms energy: -252.564235
where:
bonds (distance) C4'-P energy: -64.552
bonds (distance) P-C4' energy: -54.912
flat angles C4'-P-C4' energy: -61.406
flat angles P-C4'-P energy: -31.714
tors. eta vs tors. theta energy: -39.980
Dist. restrs. and SS energy: 8.845 (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: 9
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1243.415748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.415748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.464515 (E_RNA)
where:
Base-Base interactions energy: -878.498
where: short stacking energy: -351.592
Base-Backbone interact. energy: 0.578
local terms energy: -365.544783
where:
bonds (distance) C4'-P energy: -64.372
bonds (distance) P-C4' energy: -68.192
flat angles C4'-P-C4' energy: -82.587
flat angles P-C4'-P energy: -52.352
tors. eta vs tors. theta energy: -98.042
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1185.967550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.967550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.916565 (E_RNA)
where:
Base-Base interactions energy: -830.160
where: short stacking energy: -345.013
Base-Backbone interact. energy: -0.934
local terms energy: -355.823300
where:
bonds (distance) C4'-P energy: -61.530
bonds (distance) P-C4' energy: -63.008
flat angles C4'-P-C4' energy: -79.358
flat angles P-C4'-P energy: -56.535
tors. eta vs tors. theta energy: -95.392
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1152.140305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.140305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.419574 (E_RNA)
where:
Base-Base interactions energy: -795.267
where: short stacking energy: -331.143
Base-Backbone interact. energy: -2.748
local terms energy: -355.404722
where:
bonds (distance) C4'-P energy: -69.074
bonds (distance) P-C4' energy: -65.424
flat angles C4'-P-C4' energy: -76.827
flat angles P-C4'-P energy: -56.522
tors. eta vs tors. theta energy: -87.558
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1101.243297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.243297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.092990 (E_RNA)
where:
Base-Base interactions energy: -767.940
where: short stacking energy: -333.467
Base-Backbone interact. energy: -1.049
local terms energy: -334.103747
where:
bonds (distance) C4'-P energy: -62.767
bonds (distance) P-C4' energy: -63.274
flat angles C4'-P-C4' energy: -75.507
flat angles P-C4'-P energy: -40.891
tors. eta vs tors. theta energy: -91.665
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1054.724719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.724719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.106018 (E_RNA)
where:
Base-Base interactions energy: -728.170
where: short stacking energy: -296.346
Base-Backbone interact. energy: -1.527
local terms energy: -325.409156
where:
bonds (distance) C4'-P energy: -61.201
bonds (distance) P-C4' energy: -62.925
flat angles C4'-P-C4' energy: -68.631
flat angles P-C4'-P energy: -44.395
tors. eta vs tors. theta energy: -88.257
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -988.564593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.564593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.047432 (E_RNA)
where:
Base-Base interactions energy: -677.911
where: short stacking energy: -291.132
Base-Backbone interact. energy: -0.121
local terms energy: -311.015738
where:
bonds (distance) C4'-P energy: -57.943
bonds (distance) P-C4' energy: -57.902
flat angles C4'-P-C4' energy: -62.728
flat angles P-C4'-P energy: -48.825
tors. eta vs tors. theta energy: -83.617
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -903.678097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.678097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.717446 (E_RNA)
where:
Base-Base interactions energy: -626.796
where: short stacking energy: -256.111
Base-Backbone interact. energy: 1.412
local terms energy: -280.333425
where:
bonds (distance) C4'-P energy: -66.043
bonds (distance) P-C4' energy: -53.449
flat angles C4'-P-C4' energy: -65.591
flat angles P-C4'-P energy: -31.111
tors. eta vs tors. theta energy: -64.141
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: 8, replica: 6
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -911.103921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.103921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.965357 (E_RNA)
where:
Base-Base interactions energy: -625.934
where: short stacking energy: -275.504
Base-Backbone interact. energy: -1.064
local terms energy: -284.967374
where:
bonds (distance) C4'-P energy: -60.244
bonds (distance) P-C4' energy: -56.356
flat angles C4'-P-C4' energy: -64.959
flat angles P-C4'-P energy: -32.714
tors. eta vs tors. theta energy: -70.695
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -816.973460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.973460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.299019 (E_RNA)
where:
Base-Base interactions energy: -572.320
where: short stacking energy: -236.543
Base-Backbone interact. energy: 2.883
local terms energy: -248.862398
where:
bonds (distance) C4'-P energy: -53.614
bonds (distance) P-C4' energy: -51.275
flat angles C4'-P-C4' energy: -57.647
flat angles P-C4'-P energy: -35.113
tors. eta vs tors. theta energy: -51.213
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: 10, replica: 3
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -753.844742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.844742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.560050 (E_RNA)
where:
Base-Base interactions energy: -506.041
where: short stacking energy: -197.791
Base-Backbone interact. energy: 3.639
local terms energy: -259.157952
where:
bonds (distance) C4'-P energy: -47.392
bonds (distance) P-C4' energy: -57.961
flat angles C4'-P-C4' energy: -73.953
flat angles P-C4'-P energy: -39.285
tors. eta vs tors. theta energy: -40.567
Dist. restrs. and SS energy: 7.715 (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: 9
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1224.918360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.918360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.317328 (E_RNA)
where:
Base-Base interactions energy: -856.833
where: short stacking energy: -360.385
Base-Backbone interact. energy: -1.444
local terms energy: -367.039886
where:
bonds (distance) C4'-P energy: -59.149
bonds (distance) P-C4' energy: -75.504
flat angles C4'-P-C4' energy: -79.880
flat angles P-C4'-P energy: -51.328
tors. eta vs tors. theta energy: -101.179
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1170.303693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.303693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.268704 (E_RNA)
where:
Base-Base interactions energy: -836.935
where: short stacking energy: -333.559
Base-Backbone interact. energy: -0.018
local terms energy: -334.316216
where:
bonds (distance) C4'-P energy: -60.997
bonds (distance) P-C4' energy: -67.420
flat angles C4'-P-C4' energy: -73.054
flat angles P-C4'-P energy: -46.293
tors. eta vs tors. theta energy: -86.552
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1181.622436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.622436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.920490 (E_RNA)
where:
Base-Base interactions energy: -825.439
where: short stacking energy: -340.030
Base-Backbone interact. energy: -1.836
local terms energy: -354.645874
where:
bonds (distance) C4'-P energy: -66.663
bonds (distance) P-C4' energy: -57.603
flat angles C4'-P-C4' energy: -77.287
flat angles P-C4'-P energy: -57.009
tors. eta vs tors. theta energy: -96.084
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1110.430814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.430814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.818818 (E_RNA)
where:
Base-Base interactions energy: -798.792
where: short stacking energy: -313.427
Base-Backbone interact. energy: -1.123
local terms energy: -310.904432
where:
bonds (distance) C4'-P energy: -47.238
bonds (distance) P-C4' energy: -63.994
flat angles C4'-P-C4' energy: -70.988
flat angles P-C4'-P energy: -45.429
tors. eta vs tors. theta energy: -83.256
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1044.957847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.957847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.856972 (E_RNA)
where:
Base-Base interactions energy: -703.195
where: short stacking energy: -294.108
Base-Backbone interact. energy: 0.401
local terms energy: -343.063600
where:
bonds (distance) C4'-P energy: -73.969
bonds (distance) P-C4' energy: -63.544
flat angles C4'-P-C4' energy: -72.440
flat angles P-C4'-P energy: -42.532
tors. eta vs tors. theta energy: -90.579
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -1028.499624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.499624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.380838 (E_RNA)
where:
Base-Base interactions energy: -702.470
where: short stacking energy: -289.526
Base-Backbone interact. energy: -1.949
local terms energy: -325.961262
where:
bonds (distance) C4'-P energy: -65.606
bonds (distance) P-C4' energy: -47.794
flat angles C4'-P-C4' energy: -76.131
flat angles P-C4'-P energy: -42.647
tors. eta vs tors. theta energy: -93.782
Dist. restrs. and SS energy: 1.881 (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: 8
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -932.762205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.762205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.559773 (E_RNA)
where:
Base-Base interactions energy: -650.354
where: short stacking energy: -262.320
Base-Backbone interact. energy: -1.258
local terms energy: -282.947631
where:
bonds (distance) C4'-P energy: -63.319
bonds (distance) P-C4' energy: -61.370
flat angles C4'-P-C4' energy: -61.185
flat angles P-C4'-P energy: -32.300
tors. eta vs tors. theta energy: -64.774
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: 8, replica: 6
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -905.223794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.223794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.847906 (E_RNA)
where:
Base-Base interactions energy: -630.320
where: short stacking energy: -272.729
Base-Backbone interact. energy: -0.274
local terms energy: -275.253191
where:
bonds (distance) C4'-P energy: -60.539
bonds (distance) P-C4' energy: -48.695
flat angles C4'-P-C4' energy: -65.058
flat angles P-C4'-P energy: -36.730
tors. eta vs tors. theta energy: -64.230
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -834.508040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.508040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.928037 (E_RNA)
where:
Base-Base interactions energy: -575.562
where: short stacking energy: -241.032
Base-Backbone interact. energy: -0.183
local terms energy: -260.182761
where:
bonds (distance) C4'-P energy: -52.233
bonds (distance) P-C4' energy: -51.545
flat angles C4'-P-C4' energy: -60.438
flat angles P-C4'-P energy: -38.851
tors. eta vs tors. theta energy: -57.115
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -805.868803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.868803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.815122 (E_RNA)
where:
Base-Base interactions energy: -561.627
where: short stacking energy: -224.339
Base-Backbone interact. energy: 0.204
local terms energy: -248.391632
where:
bonds (distance) C4'-P energy: -47.015
bonds (distance) P-C4' energy: -47.683
flat angles C4'-P-C4' energy: -61.532
flat angles P-C4'-P energy: -45.794
tors. eta vs tors. theta energy: -46.367
Dist. restrs. and SS energy: 3.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1241.640973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.640973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.892978 (E_RNA)
where:
Base-Base interactions energy: -885.686
where: short stacking energy: -345.769
Base-Backbone interact. energy: -0.895
local terms energy: -355.522726
where:
bonds (distance) C4'-P energy: -64.397
bonds (distance) P-C4' energy: -68.722
flat angles C4'-P-C4' energy: -73.473
flat angles P-C4'-P energy: -51.726
tors. eta vs tors. theta energy: -97.205
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1181.504129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.504129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.095507 (E_RNA)
where:
Base-Base interactions energy: -824.023
where: short stacking energy: -321.831
Base-Backbone interact. energy: -0.191
local terms energy: -357.880751
where:
bonds (distance) C4'-P energy: -67.933
bonds (distance) P-C4' energy: -70.113
flat angles C4'-P-C4' energy: -74.057
flat angles P-C4'-P energy: -54.668
tors. eta vs tors. theta energy: -91.111
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1157.082747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.082747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.899939 (E_RNA)
where:
Base-Base interactions energy: -824.311
where: short stacking energy: -330.609
Base-Backbone interact. energy: 2.131
local terms energy: -335.719686
where:
bonds (distance) C4'-P energy: -64.873
bonds (distance) P-C4' energy: -55.698
flat angles C4'-P-C4' energy: -77.032
flat angles P-C4'-P energy: -52.009
tors. eta vs tors. theta energy: -86.108
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -1097.129161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.129161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.867328 (E_RNA)
where:
Base-Base interactions energy: -750.688
where: short stacking energy: -316.396
Base-Backbone interact. energy: -0.524
local terms energy: -348.655548
where:
bonds (distance) C4'-P energy: -60.482
bonds (distance) P-C4' energy: -62.778
flat angles C4'-P-C4' energy: -69.355
flat angles P-C4'-P energy: -55.088
tors. eta vs tors. theta energy: -100.953
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: 5, replica: 1
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -1032.711792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.711792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.453302 (E_RNA)
where:
Base-Base interactions energy: -726.616
where: short stacking energy: -315.980
Base-Backbone interact. energy: -1.511
local terms energy: -305.326885
where:
bonds (distance) C4'-P energy: -49.617
bonds (distance) P-C4' energy: -55.060
flat angles C4'-P-C4' energy: -68.295
flat angles P-C4'-P energy: -44.174
tors. eta vs tors. theta energy: -88.181
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -981.713506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.713506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.486912 (E_RNA)
where:
Base-Base interactions energy: -682.949
where: short stacking energy: -296.742
Base-Backbone interact. energy: 0.301
local terms energy: -299.838958
where:
bonds (distance) C4'-P energy: -45.859
bonds (distance) P-C4' energy: -70.328
flat angles C4'-P-C4' energy: -63.428
flat angles P-C4'-P energy: -40.506
tors. eta vs tors. theta energy: -79.719
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -904.018033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.018033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.651465 (E_RNA)
where:
Base-Base interactions energy: -620.998
where: short stacking energy: -261.732
Base-Backbone interact. energy: -0.774
local terms energy: -282.879733
where:
bonds (distance) C4'-P energy: -57.506
bonds (distance) P-C4' energy: -56.643
flat angles C4'-P-C4' energy: -67.554
flat angles P-C4'-P energy: -43.810
tors. eta vs tors. theta energy: -57.367
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -885.600105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.600105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.158011 (E_RNA)
where:
Base-Base interactions energy: -632.821
where: short stacking energy: -256.039
Base-Backbone interact. energy: -1.964
local terms energy: -251.373685
where:
bonds (distance) C4'-P energy: -50.076
bonds (distance) P-C4' energy: -43.546
flat angles C4'-P-C4' energy: -68.651
flat angles P-C4'-P energy: -22.613
tors. eta vs tors. theta energy: -66.487
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -861.251396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.251396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.177671 (E_RNA)
where:
Base-Base interactions energy: -620.254
where: short stacking energy: -229.232
Base-Backbone interact. energy: 9.682
local terms energy: -252.604934
where:
bonds (distance) C4'-P energy: -53.698
bonds (distance) P-C4' energy: -58.688
flat angles C4'-P-C4' energy: -54.842
flat angles P-C4'-P energy: -32.644
tors. eta vs tors. theta energy: -52.734
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: 10, replica: 3
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -810.946020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.946020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.558805 (E_RNA)
where:
Base-Base interactions energy: -571.690
where: short stacking energy: -230.670
Base-Backbone interact. energy: -0.797
local terms energy: -240.071627
where:
bonds (distance) C4'-P energy: -48.480
bonds (distance) P-C4' energy: -57.786
flat angles C4'-P-C4' energy: -42.843
flat angles P-C4'-P energy: -40.944
tors. eta vs tors. theta energy: -50.019
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1233.676377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.676377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.055216 (E_RNA)
where:
Base-Base interactions energy: -872.364
where: short stacking energy: -336.209
Base-Backbone interact. energy: -0.719
local terms energy: -360.972442
where:
bonds (distance) C4'-P energy: -71.666
bonds (distance) P-C4' energy: -63.245
flat angles C4'-P-C4' energy: -77.073
flat angles P-C4'-P energy: -49.770
tors. eta vs tors. theta energy: -99.219
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1191.451394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.451394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.946040 (E_RNA)
where:
Base-Base interactions energy: -836.736
where: short stacking energy: -349.987
Base-Backbone interact. energy: -1.543
local terms energy: -353.666942
where:
bonds (distance) C4'-P energy: -57.582
bonds (distance) P-C4' energy: -68.005
flat angles C4'-P-C4' energy: -74.978
flat angles P-C4'-P energy: -53.802
tors. eta vs tors. theta energy: -99.299
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1166.318994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.318994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.290449 (E_RNA)
where:
Base-Base interactions energy: -815.909
where: short stacking energy: -341.727
Base-Backbone interact. energy: -2.342
local terms energy: -349.040006
where:
bonds (distance) C4'-P energy: -57.482
bonds (distance) P-C4' energy: -66.565
flat angles C4'-P-C4' energy: -73.648
flat angles P-C4'-P energy: -51.330
tors. eta vs tors. theta energy: -100.014
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -1097.371521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.371521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.516560 (E_RNA)
where:
Base-Base interactions energy: -761.164
where: short stacking energy: -329.740
Base-Backbone interact. energy: -0.153
local terms energy: -337.200248
where:
bonds (distance) C4'-P energy: -60.492
bonds (distance) P-C4' energy: -61.273
flat angles C4'-P-C4' energy: -74.271
flat angles P-C4'-P energy: -45.144
tors. eta vs tors. theta energy: -96.020
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: 5, replica: 1
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -1040.475120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.475120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.202223 (E_RNA)
where:
Base-Base interactions energy: -716.025
where: short stacking energy: -306.359
Base-Backbone interact. energy: 0.329
local terms energy: -325.505711
where:
bonds (distance) C4'-P energy: -63.853
bonds (distance) P-C4' energy: -55.525
flat angles C4'-P-C4' energy: -69.911
flat angles P-C4'-P energy: -46.037
tors. eta vs tors. theta energy: -90.179
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -990.761887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.761887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.216289 (E_RNA)
where:
Base-Base interactions energy: -681.253
where: short stacking energy: -287.612
Base-Backbone interact. energy: -1.045
local terms energy: -309.918635
where:
bonds (distance) C4'-P energy: -50.780
bonds (distance) P-C4' energy: -63.995
flat angles C4'-P-C4' energy: -67.480
flat angles P-C4'-P energy: -41.065
tors. eta vs tors. theta energy: -86.598
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -921.321388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.321388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.855395 (E_RNA)
where:
Base-Base interactions energy: -642.209
where: short stacking energy: -257.721
Base-Backbone interact. energy: 2.639
local terms energy: -282.285205
where:
bonds (distance) C4'-P energy: -64.483
bonds (distance) P-C4' energy: -58.516
flat angles C4'-P-C4' energy: -58.772
flat angles P-C4'-P energy: -37.287
tors. eta vs tors. theta energy: -63.227
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -884.057294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.057294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.024928 (E_RNA)
where:
Base-Base interactions energy: -612.193
where: short stacking energy: -255.651
Base-Backbone interact. energy: -0.375
local terms energy: -272.457599
where:
bonds (distance) C4'-P energy: -46.775
bonds (distance) P-C4' energy: -59.985
flat angles C4'-P-C4' energy: -55.100
flat angles P-C4'-P energy: -43.793
tors. eta vs tors. theta energy: -66.805
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -812.665309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.665309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.793296 (E_RNA)
where:
Base-Base interactions energy: -567.771
where: short stacking energy: -228.912
Base-Backbone interact. energy: 0.400
local terms energy: -251.421802
where:
bonds (distance) C4'-P energy: -61.733
bonds (distance) P-C4' energy: -45.891
flat angles C4'-P-C4' energy: -56.360
flat angles P-C4'-P energy: -31.140
tors. eta vs tors. theta energy: -56.297
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: 10, replica: 3
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -792.893267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.893267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.673160 (E_RNA)
where:
Base-Base interactions energy: -572.498
where: short stacking energy: -222.908
Base-Backbone interact. energy: 4.821
local terms energy: -232.996691
where:
bonds (distance) C4'-P energy: -45.401
bonds (distance) P-C4' energy: -56.745
flat angles C4'-P-C4' energy: -54.703
flat angles P-C4'-P energy: -31.181
tors. eta vs tors. theta energy: -44.966
Dist. restrs. and SS energy: 7.780 (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: 9
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1233.020443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.020443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.393508 (E_RNA)
where:
Base-Base interactions energy: -874.198
where: short stacking energy: -346.837
Base-Backbone interact. energy: -0.162
local terms energy: -359.033825
where:
bonds (distance) C4'-P energy: -59.770
bonds (distance) P-C4' energy: -61.698
flat angles C4'-P-C4' energy: -80.228
flat angles P-C4'-P energy: -53.908
tors. eta vs tors. theta energy: -103.430
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1199.610542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.610542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.518555 (E_RNA)
where:
Base-Base interactions energy: -823.916
where: short stacking energy: -340.801
Base-Backbone interact. energy: -1.459
local terms energy: -375.143965
where:
bonds (distance) C4'-P energy: -67.937
bonds (distance) P-C4' energy: -67.438
flat angles C4'-P-C4' energy: -79.265
flat angles P-C4'-P energy: -64.187
tors. eta vs tors. theta energy: -96.317
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: 3, replica: 10
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1175.461650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.461650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.164043 (E_RNA)
where:
Base-Base interactions energy: -828.257
where: short stacking energy: -339.113
Base-Backbone interact. energy: -0.988
local terms energy: -346.918661
where:
bonds (distance) C4'-P energy: -64.273
bonds (distance) P-C4' energy: -64.353
flat angles C4'-P-C4' energy: -74.041
flat angles P-C4'-P energy: -44.621
tors. eta vs tors. theta energy: -99.631
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -1096.260584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.260584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.798274 (E_RNA)
where:
Base-Base interactions energy: -753.169
where: short stacking energy: -318.248
Base-Backbone interact. energy: 2.037
local terms energy: -345.666357
where:
bonds (distance) C4'-P energy: -59.283
bonds (distance) P-C4' energy: -72.267
flat angles C4'-P-C4' energy: -75.189
flat angles P-C4'-P energy: -50.703
tors. eta vs tors. theta energy: -88.224
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -1033.385693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.385693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.151457 (E_RNA)
where:
Base-Base interactions energy: -708.688
where: short stacking energy: -301.939
Base-Backbone interact. energy: -0.264
local terms energy: -325.200032
where:
bonds (distance) C4'-P energy: -57.265
bonds (distance) P-C4' energy: -72.101
flat angles C4'-P-C4' energy: -71.112
flat angles P-C4'-P energy: -40.195
tors. eta vs tors. theta energy: -84.527
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -991.039841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.039841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.884455 (E_RNA)
where:
Base-Base interactions energy: -685.465
where: short stacking energy: -277.510
Base-Backbone interact. energy: -0.721
local terms energy: -305.699259
where:
bonds (distance) C4'-P energy: -62.299
bonds (distance) P-C4' energy: -57.101
flat angles C4'-P-C4' energy: -62.302
flat angles P-C4'-P energy: -43.122
tors. eta vs tors. theta energy: -80.875
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -913.709793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.709793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.154709 (E_RNA)
where:
Base-Base interactions energy: -628.180
where: short stacking energy: -254.561
Base-Backbone interact. energy: -1.112
local terms energy: -284.862419
where:
bonds (distance) C4'-P energy: -54.506
bonds (distance) P-C4' energy: -54.324
flat angles C4'-P-C4' energy: -64.331
flat angles P-C4'-P energy: -44.885
tors. eta vs tors. theta energy: -66.817
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -879.199251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.199251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.878424 (E_RNA)
where:
Base-Base interactions energy: -601.846
where: short stacking energy: -247.862
Base-Backbone interact. energy: -1.081
local terms energy: -277.950926
where:
bonds (distance) C4'-P energy: -49.078
bonds (distance) P-C4' energy: -68.264
flat angles C4'-P-C4' energy: -55.532
flat angles P-C4'-P energy: -43.443
tors. eta vs tors. theta energy: -61.634
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: 9, replica: 5
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -842.406688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.406688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.715277 (E_RNA)
where:
Base-Base interactions energy: -586.645
where: short stacking energy: -238.004
Base-Backbone interact. energy: -2.051
local terms energy: -261.019044
where:
bonds (distance) C4'-P energy: -55.338
bonds (distance) P-C4' energy: -59.599
flat angles C4'-P-C4' energy: -55.687
flat angles P-C4'-P energy: -35.951
tors. eta vs tors. theta energy: -54.445
Dist. restrs. and SS energy: 7.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -793.363147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.363147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.375254 (E_RNA)
where:
Base-Base interactions energy: -564.008
where: short stacking energy: -247.342
Base-Backbone interact. energy: 6.700
local terms energy: -238.067383
where:
bonds (distance) C4'-P energy: -48.785
bonds (distance) P-C4' energy: -38.698
flat angles C4'-P-C4' energy: -61.559
flat angles P-C4'-P energy: -27.484
tors. eta vs tors. theta energy: -61.542
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1220.270367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.270367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.496809 (E_RNA)
where:
Base-Base interactions energy: -861.854
where: short stacking energy: -344.114
Base-Backbone interact. energy: 0.171
local terms energy: -358.813781
where:
bonds (distance) C4'-P energy: -59.997
bonds (distance) P-C4' energy: -69.087
flat angles C4'-P-C4' energy: -76.204
flat angles P-C4'-P energy: -54.181
tors. eta vs tors. theta energy: -99.344
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1171.656826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.656826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.486243 (E_RNA)
where:
Base-Base interactions energy: -826.714
where: short stacking energy: -354.161
Base-Backbone interact. energy: -0.923
local terms energy: -344.848502
where:
bonds (distance) C4'-P energy: -68.128
bonds (distance) P-C4' energy: -65.875
flat angles C4'-P-C4' energy: -71.978
flat angles P-C4'-P energy: -50.155
tors. eta vs tors. theta energy: -88.713
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1195.780323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.780323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.660115 (E_RNA)
where:
Base-Base interactions energy: -853.826
where: short stacking energy: -350.066
Base-Backbone interact. energy: -0.128
local terms energy: -342.706357
where:
bonds (distance) C4'-P energy: -57.728
bonds (distance) P-C4' energy: -63.602
flat angles C4'-P-C4' energy: -73.411
flat angles P-C4'-P energy: -54.240
tors. eta vs tors. theta energy: -93.725
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -1125.063854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.063854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.984299 (E_RNA)
where:
Base-Base interactions energy: -772.369
where: short stacking energy: -332.677
Base-Backbone interact. energy: -0.469
local terms energy: -353.146324
where:
bonds (distance) C4'-P energy: -59.298
bonds (distance) P-C4' energy: -67.685
flat angles C4'-P-C4' energy: -78.092
flat angles P-C4'-P energy: -50.928
tors. eta vs tors. theta energy: -97.143
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -1058.715777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.715777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.135967 (E_RNA)
where:
Base-Base interactions energy: -731.851
where: short stacking energy: -296.931
Base-Backbone interact. energy: -2.814
local terms energy: -324.470531
where:
bonds (distance) C4'-P energy: -53.775
bonds (distance) P-C4' energy: -55.529
flat angles C4'-P-C4' energy: -78.204
flat angles P-C4'-P energy: -59.389
tors. eta vs tors. theta energy: -77.573
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -994.104955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.104955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.937719 (E_RNA)
where:
Base-Base interactions energy: -689.119
where: short stacking energy: -290.908
Base-Backbone interact. energy: -1.141
local terms energy: -304.678403
where:
bonds (distance) C4'-P energy: -57.726
bonds (distance) P-C4' energy: -63.009
flat angles C4'-P-C4' energy: -64.059
flat angles P-C4'-P energy: -42.239
tors. eta vs tors. theta energy: -77.645
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -935.162422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.162422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.353661 (E_RNA)
where:
Base-Base interactions energy: -644.699
where: short stacking energy: -284.158
Base-Backbone interact. energy: -0.034
local terms energy: -292.621037
where:
bonds (distance) C4'-P energy: -53.139
bonds (distance) P-C4' energy: -63.052
flat angles C4'-P-C4' energy: -61.416
flat angles P-C4'-P energy: -43.275
tors. eta vs tors. theta energy: -71.740
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -861.758329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.758329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.425026 (E_RNA)
where:
Base-Base interactions energy: -604.766
where: short stacking energy: -248.585
Base-Backbone interact. energy: -0.270
local terms energy: -258.389245
where:
bonds (distance) C4'-P energy: -51.340
bonds (distance) P-C4' energy: -54.986
flat angles C4'-P-C4' energy: -69.710
flat angles P-C4'-P energy: -24.169
tors. eta vs tors. theta energy: -58.183
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -817.065834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.065834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.819271 (E_RNA)
where:
Base-Base interactions energy: -558.147
where: short stacking energy: -211.602
Base-Backbone interact. energy: 4.793
local terms energy: -267.465033
where:
bonds (distance) C4'-P energy: -63.122
bonds (distance) P-C4' energy: -59.282
flat angles C4'-P-C4' energy: -55.581
flat angles P-C4'-P energy: -41.448
tors. eta vs tors. theta energy: -48.032
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: 10, replica: 3
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -806.758108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.758108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.567419 (E_RNA)
where:
Base-Base interactions energy: -567.980
where: short stacking energy: -230.519
Base-Backbone interact. energy: 0.221
local terms energy: -244.807673
where:
bonds (distance) C4'-P energy: -56.650
bonds (distance) P-C4' energy: -40.837
flat angles C4'-P-C4' energy: -59.521
flat angles P-C4'-P energy: -31.427
tors. eta vs tors. theta energy: -56.373
Dist. restrs. and SS energy: 5.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1237.259581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.259581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.439013 (E_RNA)
where:
Base-Base interactions energy: -883.681
where: short stacking energy: -349.754
Base-Backbone interact. energy: -1.033
local terms energy: -352.725263
where:
bonds (distance) C4'-P energy: -66.857
bonds (distance) P-C4' energy: -62.363
flat angles C4'-P-C4' energy: -71.141
flat angles P-C4'-P energy: -51.009
tors. eta vs tors. theta energy: -101.356
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1176.035715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.035715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.313060 (E_RNA)
where:
Base-Base interactions energy: -820.145
where: short stacking energy: -334.262
Base-Backbone interact. energy: -0.344
local terms energy: -355.823775
where:
bonds (distance) C4'-P energy: -60.802
bonds (distance) P-C4' energy: -72.744
flat angles C4'-P-C4' energy: -73.369
flat angles P-C4'-P energy: -56.601
tors. eta vs tors. theta energy: -92.308
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1194.537572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.537572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.030121 (E_RNA)
where:
Base-Base interactions energy: -850.509
where: short stacking energy: -352.603
Base-Backbone interact. energy: -0.812
local terms energy: -343.709383
where:
bonds (distance) C4'-P energy: -64.150
bonds (distance) P-C4' energy: -63.054
flat angles C4'-P-C4' energy: -74.885
flat angles P-C4'-P energy: -50.316
tors. eta vs tors. theta energy: -91.305
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -1110.700058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.700058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.090453 (E_RNA)
where:
Base-Base interactions energy: -768.496
where: short stacking energy: -342.205
Base-Backbone interact. energy: -1.236
local terms energy: -341.357879
where:
bonds (distance) C4'-P energy: -59.396
bonds (distance) P-C4' energy: -66.134
flat angles C4'-P-C4' energy: -74.249
flat angles P-C4'-P energy: -42.652
tors. eta vs tors. theta energy: -98.927
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -1031.909020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.909020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.464426 (E_RNA)
where:
Base-Base interactions energy: -715.419
where: short stacking energy: -289.042
Base-Backbone interact. energy: 2.587
local terms energy: -322.693338
where:
bonds (distance) C4'-P energy: -66.707
bonds (distance) P-C4' energy: -66.771
flat angles C4'-P-C4' energy: -68.249
flat angles P-C4'-P energy: -34.937
tors. eta vs tors. theta energy: -86.029
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -950.038705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.038705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.023525 (E_RNA)
where:
Base-Base interactions energy: -646.945
where: short stacking energy: -284.086
Base-Backbone interact. energy: -0.701
local terms energy: -303.378238
where:
bonds (distance) C4'-P energy: -66.200
bonds (distance) P-C4' energy: -55.144
flat angles C4'-P-C4' energy: -65.787
flat angles P-C4'-P energy: -40.784
tors. eta vs tors. theta energy: -75.462
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -923.914544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.914544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.608558 (E_RNA)
where:
Base-Base interactions energy: -626.396
where: short stacking energy: -256.964
Base-Backbone interact. energy: -1.543
local terms energy: -296.668979
where:
bonds (distance) C4'-P energy: -62.210
bonds (distance) P-C4' energy: -60.643
flat angles C4'-P-C4' energy: -68.114
flat angles P-C4'-P energy: -40.499
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -857.112017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.112017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.336038 (E_RNA)
where:
Base-Base interactions energy: -614.033
where: short stacking energy: -250.233
Base-Backbone interact. energy: 3.983
local terms energy: -248.286650
where:
bonds (distance) C4'-P energy: -43.231
bonds (distance) P-C4' energy: -58.384
flat angles C4'-P-C4' energy: -58.162
flat angles P-C4'-P energy: -31.333
tors. eta vs tors. theta energy: -57.176
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: 9, replica: 3
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -825.341063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.341063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.901150 (E_RNA)
where:
Base-Base interactions energy: -558.592
where: short stacking energy: -228.526
Base-Backbone interact. energy: -1.390
local terms energy: -271.918977
where:
bonds (distance) C4'-P energy: -63.766
bonds (distance) P-C4' energy: -49.908
flat angles C4'-P-C4' energy: -68.574
flat angles P-C4'-P energy: -32.628
tors. eta vs tors. theta energy: -57.042
Dist. restrs. and SS energy: 6.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -840.615999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.615999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.014370 (E_RNA)
where:
Base-Base interactions energy: -595.631
where: short stacking energy: -227.229
Base-Backbone interact. energy: 0.548
local terms energy: -246.931227
where:
bonds (distance) C4'-P energy: -50.468
bonds (distance) P-C4' energy: -59.733
flat angles C4'-P-C4' energy: -60.322
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -51.800
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1251.943971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.943971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.429663 (E_RNA)
where:
Base-Base interactions energy: -881.991
where: short stacking energy: -361.588
Base-Backbone interact. energy: -2.097
local terms energy: -369.011765
where:
bonds (distance) C4'-P energy: -63.759
bonds (distance) P-C4' energy: -71.295
flat angles C4'-P-C4' energy: -72.100
flat angles P-C4'-P energy: -58.155
tors. eta vs tors. theta energy: -103.704
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1206.884972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.884972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.268551 (E_RNA)
where:
Base-Base interactions energy: -872.036
where: short stacking energy: -360.362
Base-Backbone interact. energy: 1.497
local terms energy: -336.729732
where:
bonds (distance) C4'-P energy: -60.441
bonds (distance) P-C4' energy: -52.673
flat angles C4'-P-C4' energy: -74.601
flat angles P-C4'-P energy: -52.903
tors. eta vs tors. theta energy: -96.111
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -1143.118564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.118564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.438042 (E_RNA)
where:
Base-Base interactions energy: -796.612
where: short stacking energy: -334.793
Base-Backbone interact. energy: -1.806
local terms energy: -345.020163
where:
bonds (distance) C4'-P energy: -66.735
bonds (distance) P-C4' energy: -72.360
flat angles C4'-P-C4' energy: -75.875
flat angles P-C4'-P energy: -39.397
tors. eta vs tors. theta energy: -90.652
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1094.789619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.789619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.347327 (E_RNA)
where:
Base-Base interactions energy: -769.714
where: short stacking energy: -302.451
Base-Backbone interact. energy: -1.095
local terms energy: -324.538003
where:
bonds (distance) C4'-P energy: -63.981
bonds (distance) P-C4' energy: -67.729
flat angles C4'-P-C4' energy: -66.967
flat angles P-C4'-P energy: -42.550
tors. eta vs tors. theta energy: -83.312
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -1079.798638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.798638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.527768 (E_RNA)
where:
Base-Base interactions energy: -754.187
where: short stacking energy: -317.556
Base-Backbone interact. energy: -0.998
local terms energy: -326.342988
where:
bonds (distance) C4'-P energy: -60.816
bonds (distance) P-C4' energy: -63.173
flat angles C4'-P-C4' energy: -65.576
flat angles P-C4'-P energy: -39.089
tors. eta vs tors. theta energy: -97.689
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: 6, replica: 7
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -971.390831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.390831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.156351 (E_RNA)
where:
Base-Base interactions energy: -672.017
where: short stacking energy: -270.988
Base-Backbone interact. energy: -1.913
local terms energy: -298.225771
where:
bonds (distance) C4'-P energy: -58.772
bonds (distance) P-C4' energy: -65.560
flat angles C4'-P-C4' energy: -64.234
flat angles P-C4'-P energy: -35.145
tors. eta vs tors. theta energy: -74.515
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -960.946975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.946975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.861063 (E_RNA)
where:
Base-Base interactions energy: -659.354
where: short stacking energy: -280.850
Base-Backbone interact. energy: -1.331
local terms energy: -301.176000
where:
bonds (distance) C4'-P energy: -45.598
bonds (distance) P-C4' energy: -56.052
flat angles C4'-P-C4' energy: -67.360
flat angles P-C4'-P energy: -54.522
tors. eta vs tors. theta energy: -77.644
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -877.823878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.823878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.723674 (E_RNA)
where:
Base-Base interactions energy: -598.107
where: short stacking energy: -234.111
Base-Backbone interact. energy: -0.906
local terms energy: -279.710158
where:
bonds (distance) C4'-P energy: -58.131
bonds (distance) P-C4' energy: -57.732
flat angles C4'-P-C4' energy: -64.008
flat angles P-C4'-P energy: -41.531
tors. eta vs tors. theta energy: -58.308
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -848.680926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.680926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.721635 (E_RNA)
where:
Base-Base interactions energy: -616.895
where: short stacking energy: -259.954
Base-Backbone interact. energy: 9.827
local terms energy: -247.654363
where:
bonds (distance) C4'-P energy: -44.832
bonds (distance) P-C4' energy: -47.352
flat angles C4'-P-C4' energy: -57.283
flat angles P-C4'-P energy: -41.030
tors. eta vs tors. theta energy: -57.158
Dist. restrs. and SS energy: 6.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -774.987226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.987226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.966221 (E_RNA)
where:
Base-Base interactions energy: -541.675
where: short stacking energy: -221.961
Base-Backbone interact. energy: 1.856
local terms energy: -241.146699
where:
bonds (distance) C4'-P energy: -45.876
bonds (distance) P-C4' energy: -50.103
flat angles C4'-P-C4' energy: -53.187
flat angles P-C4'-P energy: -39.281
tors. eta vs tors. theta energy: -52.699
Dist. restrs. and SS energy: 5.979 (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: 10
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1220.258106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.258106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.592909 (E_RNA)
where:
Base-Base interactions energy: -861.370
where: short stacking energy: -361.386
Base-Backbone interact. energy: 2.632
local terms energy: -361.854694
where:
bonds (distance) C4'-P energy: -69.612
bonds (distance) P-C4' energy: -61.681
flat angles C4'-P-C4' energy: -79.073
flat angles P-C4'-P energy: -54.124
tors. eta vs tors. theta energy: -97.365
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1195.109014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.109014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.284179 (E_RNA)
where:
Base-Base interactions energy: -837.522
where: short stacking energy: -329.984
Base-Backbone interact. energy: -0.793
local terms energy: -356.969206
where:
bonds (distance) C4'-P energy: -66.664
bonds (distance) P-C4' energy: -66.880
flat angles C4'-P-C4' energy: -68.649
flat angles P-C4'-P energy: -57.216
tors. eta vs tors. theta energy: -97.560
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -1149.861918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.861918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.529670 (E_RNA)
where:
Base-Base interactions energy: -803.882
where: short stacking energy: -343.514
Base-Backbone interact. energy: -0.460
local terms energy: -346.188518
where:
bonds (distance) C4'-P energy: -58.721
bonds (distance) P-C4' energy: -56.155
flat angles C4'-P-C4' energy: -75.335
flat angles P-C4'-P energy: -58.115
tors. eta vs tors. theta energy: -97.862
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -1069.615538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.615538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.928617 (E_RNA)
where:
Base-Base interactions energy: -741.638
where: short stacking energy: -319.733
Base-Backbone interact. energy: -0.099
local terms energy: -328.191161
where:
bonds (distance) C4'-P energy: -67.030
bonds (distance) P-C4' energy: -53.459
flat angles C4'-P-C4' energy: -71.141
flat angles P-C4'-P energy: -48.546
tors. eta vs tors. theta energy: -88.016
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1063.401337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.401337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.136683 (E_RNA)
where:
Base-Base interactions energy: -734.436
where: short stacking energy: -322.850
Base-Backbone interact. energy: 1.238
local terms energy: -331.938823
where:
bonds (distance) C4'-P energy: -53.865
bonds (distance) P-C4' energy: -67.151
flat angles C4'-P-C4' energy: -73.680
flat angles P-C4'-P energy: -45.602
tors. eta vs tors. theta energy: -91.640
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: 6, replica: 7
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -976.995168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.995168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.442275 (E_RNA)
where:
Base-Base interactions energy: -669.154
where: short stacking energy: -274.677
Base-Backbone interact. energy: -2.101
local terms energy: -306.187737
where:
bonds (distance) C4'-P energy: -54.749
bonds (distance) P-C4' energy: -70.296
flat angles C4'-P-C4' energy: -65.178
flat angles P-C4'-P energy: -43.617
tors. eta vs tors. theta energy: -72.348
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -954.199855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.199855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.732261 (E_RNA)
where:
Base-Base interactions energy: -660.032
where: short stacking energy: -277.229
Base-Backbone interact. energy: -0.784
local terms energy: -294.915984
where:
bonds (distance) C4'-P energy: -59.503
bonds (distance) P-C4' energy: -64.504
flat angles C4'-P-C4' energy: -59.087
flat angles P-C4'-P energy: -38.503
tors. eta vs tors. theta energy: -73.320
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -888.951932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.951932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.838648 (E_RNA)
where:
Base-Base interactions energy: -615.227
where: short stacking energy: -251.310
Base-Backbone interact. energy: -0.848
local terms energy: -273.763625
where:
bonds (distance) C4'-P energy: -58.847
bonds (distance) P-C4' energy: -52.403
flat angles C4'-P-C4' energy: -63.144
flat angles P-C4'-P energy: -36.988
tors. eta vs tors. theta energy: -62.381
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -856.606458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.606458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.456138 (E_RNA)
where:
Base-Base interactions energy: -592.743
where: short stacking energy: -241.277
Base-Backbone interact. energy: 0.709
local terms energy: -266.422038
where:
bonds (distance) C4'-P energy: -53.127
bonds (distance) P-C4' energy: -54.358
flat angles C4'-P-C4' energy: -60.168
flat angles P-C4'-P energy: -41.280
tors. eta vs tors. theta energy: -57.489
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -823.088940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.088940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.956730 (E_RNA)
where:
Base-Base interactions energy: -576.936
where: short stacking energy: -230.208
Base-Backbone interact. energy: 2.305
local terms energy: -249.325399
where:
bonds (distance) C4'-P energy: -43.337
bonds (distance) P-C4' energy: -52.867
flat angles C4'-P-C4' energy: -60.711
flat angles P-C4'-P energy: -37.036
tors. eta vs tors. theta energy: -55.374
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1241.989126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.989126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.226064 (E_RNA)
where:
Base-Base interactions energy: -881.267
where: short stacking energy: -374.567
Base-Backbone interact. energy: -1.914
local terms energy: -359.045904
where:
bonds (distance) C4'-P energy: -68.502
bonds (distance) P-C4' energy: -57.023
flat angles C4'-P-C4' energy: -74.652
flat angles P-C4'-P energy: -55.188
tors. eta vs tors. theta energy: -103.681
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1225.202013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.202013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.089981 (E_RNA)
where:
Base-Base interactions energy: -884.316
where: short stacking energy: -340.065
Base-Backbone interact. energy: -1.402
local terms energy: -340.372603
where:
bonds (distance) C4'-P energy: -56.225
bonds (distance) P-C4' energy: -60.665
flat angles C4'-P-C4' energy: -71.971
flat angles P-C4'-P energy: -49.216
tors. eta vs tors. theta energy: -102.295
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1156.622934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.622934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.105504 (E_RNA)
where:
Base-Base interactions energy: -818.680
where: short stacking energy: -335.852
Base-Backbone interact. energy: -1.497
local terms energy: -336.928355
where:
bonds (distance) C4'-P energy: -54.081
bonds (distance) P-C4' energy: -60.407
flat angles C4'-P-C4' energy: -74.628
flat angles P-C4'-P energy: -54.964
tors. eta vs tors. theta energy: -92.848
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -1081.358452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.358452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.830449 (E_RNA)
where:
Base-Base interactions energy: -737.965
where: short stacking energy: -315.838
Base-Backbone interact. energy: 0.124
local terms energy: -343.989443
where:
bonds (distance) C4'-P energy: -69.755
bonds (distance) P-C4' energy: -61.629
flat angles C4'-P-C4' energy: -72.767
flat angles P-C4'-P energy: -47.108
tors. eta vs tors. theta energy: -92.730
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -1032.341984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.341984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.414224 (E_RNA)
where:
Base-Base interactions energy: -712.640
where: short stacking energy: -304.165
Base-Backbone interact. energy: -0.766
local terms energy: -320.007507
where:
bonds (distance) C4'-P energy: -57.146
bonds (distance) P-C4' energy: -69.259
flat angles C4'-P-C4' energy: -69.491
flat angles P-C4'-P energy: -44.514
tors. eta vs tors. theta energy: -79.598
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: 6, replica: 7
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -1002.710908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.710908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.423476 (E_RNA)
where:
Base-Base interactions energy: -689.375
where: short stacking energy: -269.783
Base-Backbone interact. energy: 0.724
local terms energy: -314.772932
where:
bonds (distance) C4'-P energy: -66.966
bonds (distance) P-C4' energy: -55.732
flat angles C4'-P-C4' energy: -64.407
flat angles P-C4'-P energy: -48.040
tors. eta vs tors. theta energy: -79.628
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -929.553392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.553392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.809999 (E_RNA)
where:
Base-Base interactions energy: -658.244
where: short stacking energy: -275.992
Base-Backbone interact. energy: -0.602
local terms energy: -271.963121
where:
bonds (distance) C4'-P energy: -45.567
bonds (distance) P-C4' energy: -50.506
flat angles C4'-P-C4' energy: -61.784
flat angles P-C4'-P energy: -44.003
tors. eta vs tors. theta energy: -70.102
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: 8, replica: 8
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -857.414300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.414300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.658623 (E_RNA)
where:
Base-Base interactions energy: -604.323
where: short stacking energy: -237.631
Base-Backbone interact. energy: -1.595
local terms energy: -252.741522
where:
bonds (distance) C4'-P energy: -49.879
bonds (distance) P-C4' energy: -47.816
flat angles C4'-P-C4' energy: -50.361
flat angles P-C4'-P energy: -47.911
tors. eta vs tors. theta energy: -56.775
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -848.064962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.064962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.269019 (E_RNA)
where:
Base-Base interactions energy: -592.695
where: short stacking energy: -226.315
Base-Backbone interact. energy: 1.356
local terms energy: -258.930144
where:
bonds (distance) C4'-P energy: -64.615
bonds (distance) P-C4' energy: -49.226
flat angles C4'-P-C4' energy: -59.671
flat angles P-C4'-P energy: -32.914
tors. eta vs tors. theta energy: -52.504
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -813.252055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.252055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.245379 (E_RNA)
where:
Base-Base interactions energy: -572.075
where: short stacking energy: -236.789
Base-Backbone interact. energy: 2.812
local terms energy: -247.982606
where:
bonds (distance) C4'-P energy: -52.770
bonds (distance) P-C4' energy: -53.318
flat angles C4'-P-C4' energy: -64.514
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -48.988
Dist. restrs. and SS energy: 3.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1227.813574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.813574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.215773 (E_RNA)
where:
Base-Base interactions energy: -860.340
where: short stacking energy: -347.675
Base-Backbone interact. energy: -2.306
local terms energy: -365.569768
where:
bonds (distance) C4'-P energy: -63.645
bonds (distance) P-C4' energy: -69.077
flat angles C4'-P-C4' energy: -78.312
flat angles P-C4'-P energy: -51.550
tors. eta vs tors. theta energy: -102.986
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1224.373469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.373469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.284352 (E_RNA)
where:
Base-Base interactions energy: -875.797
where: short stacking energy: -347.347
Base-Backbone interact. energy: -1.736
local terms energy: -347.751049
where:
bonds (distance) C4'-P energy: -62.837
bonds (distance) P-C4' energy: -65.296
flat angles C4'-P-C4' energy: -73.120
flat angles P-C4'-P energy: -49.857
tors. eta vs tors. theta energy: -96.641
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1170.694603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.694603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.731453 (E_RNA)
where:
Base-Base interactions energy: -814.801
where: short stacking energy: -344.851
Base-Backbone interact. energy: -0.447
local terms energy: -356.483826
where:
bonds (distance) C4'-P energy: -62.169
bonds (distance) P-C4' energy: -71.941
flat angles C4'-P-C4' energy: -79.166
flat angles P-C4'-P energy: -46.375
tors. eta vs tors. theta energy: -96.833
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -1081.321488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.321488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.552847 (E_RNA)
where:
Base-Base interactions energy: -740.291
where: short stacking energy: -326.862
Base-Backbone interact. energy: -0.866
local terms energy: -340.396403
where:
bonds (distance) C4'-P energy: -54.668
bonds (distance) P-C4' energy: -62.041
flat angles C4'-P-C4' energy: -74.400
flat angles P-C4'-P energy: -56.799
tors. eta vs tors. theta energy: -92.490
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -1042.577888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.577888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.708342 (E_RNA)
where:
Base-Base interactions energy: -749.469
where: short stacking energy: -305.891
Base-Backbone interact. energy: -0.367
local terms energy: -293.872415
where:
bonds (distance) C4'-P energy: -69.709
bonds (distance) P-C4' energy: -51.602
flat angles C4'-P-C4' energy: -55.628
flat angles P-C4'-P energy: -40.376
tors. eta vs tors. theta energy: -76.558
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: 6, replica: 7
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -997.583554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.583554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.028126 (E_RNA)
where:
Base-Base interactions energy: -700.437
where: short stacking energy: -287.579
Base-Backbone interact. energy: -1.638
local terms energy: -296.953320
where:
bonds (distance) C4'-P energy: -45.559
bonds (distance) P-C4' energy: -59.628
flat angles C4'-P-C4' energy: -72.106
flat angles P-C4'-P energy: -43.022
tors. eta vs tors. theta energy: -76.638
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -920.911769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.911769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.593273 (E_RNA)
where:
Base-Base interactions energy: -625.484
where: short stacking energy: -256.407
Base-Backbone interact. energy: -1.101
local terms energy: -295.008669
where:
bonds (distance) C4'-P energy: -58.838
bonds (distance) P-C4' energy: -53.247
flat angles C4'-P-C4' energy: -73.982
flat angles P-C4'-P energy: -46.550
tors. eta vs tors. theta energy: -62.391
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -859.122565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.122565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.609211 (E_RNA)
where:
Base-Base interactions energy: -603.457
where: short stacking energy: -220.992
Base-Backbone interact. energy: -0.350
local terms energy: -256.802315
where:
bonds (distance) C4'-P energy: -53.790
bonds (distance) P-C4' energy: -61.190
flat angles C4'-P-C4' energy: -48.819
flat angles P-C4'-P energy: -46.708
tors. eta vs tors. theta energy: -46.295
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -828.172341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.172341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.139827 (E_RNA)
where:
Base-Base interactions energy: -581.643
where: short stacking energy: -227.544
Base-Backbone interact. energy: 0.385
local terms energy: -247.881989
where:
bonds (distance) C4'-P energy: -52.371
bonds (distance) P-C4' energy: -59.936
flat angles C4'-P-C4' energy: -54.756
flat angles P-C4'-P energy: -38.389
tors. eta vs tors. theta energy: -42.430
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -807.879622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.879622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.790424 (E_RNA)
where:
Base-Base interactions energy: -570.513
where: short stacking energy: -235.567
Base-Backbone interact. energy: 4.736
local terms energy: -244.013954
where:
bonds (distance) C4'-P energy: -48.400
bonds (distance) P-C4' energy: -48.855
flat angles C4'-P-C4' energy: -56.859
flat angles P-C4'-P energy: -42.371
tors. eta vs tors. theta energy: -47.529
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: 1, replica: 9
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1240.748961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.748961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.341169 (E_RNA)
where:
Base-Base interactions energy: -878.507
where: short stacking energy: -361.397
Base-Backbone interact. energy: -0.287
local terms energy: -362.546761
where:
bonds (distance) C4'-P energy: -62.141
bonds (distance) P-C4' energy: -69.508
flat angles C4'-P-C4' energy: -75.889
flat angles P-C4'-P energy: -51.933
tors. eta vs tors. theta energy: -103.076
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1193.719903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.719903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.511009 (E_RNA)
where:
Base-Base interactions energy: -829.827
where: short stacking energy: -338.169
Base-Backbone interact. energy: -1.440
local terms energy: -363.243987
where:
bonds (distance) C4'-P energy: -54.206
bonds (distance) P-C4' energy: -69.548
flat angles C4'-P-C4' energy: -73.564
flat angles P-C4'-P energy: -56.855
tors. eta vs tors. theta energy: -109.072
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1197.639950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.639950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.099692 (E_RNA)
where:
Base-Base interactions energy: -848.959
where: short stacking energy: -357.649
Base-Backbone interact. energy: 7.631
local terms energy: -356.771463
where:
bonds (distance) C4'-P energy: -59.689
bonds (distance) P-C4' energy: -63.789
flat angles C4'-P-C4' energy: -75.322
flat angles P-C4'-P energy: -55.446
tors. eta vs tors. theta energy: -102.526
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -1080.818895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.818895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.206028 (E_RNA)
where:
Base-Base interactions energy: -755.232
where: short stacking energy: -301.757
Base-Backbone interact. energy: -1.214
local terms energy: -324.760082
where:
bonds (distance) C4'-P energy: -66.014
bonds (distance) P-C4' energy: -69.227
flat angles C4'-P-C4' energy: -64.291
flat angles P-C4'-P energy: -43.545
tors. eta vs tors. theta energy: -81.684
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1056.422017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.422017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.634773 (E_RNA)
where:
Base-Base interactions energy: -734.766
where: short stacking energy: -314.499
Base-Backbone interact. energy: -1.120
local terms energy: -323.748834
where:
bonds (distance) C4'-P energy: -68.638
bonds (distance) P-C4' energy: -57.416
flat angles C4'-P-C4' energy: -64.324
flat angles P-C4'-P energy: -44.873
tors. eta vs tors. theta energy: -88.498
Dist. restrs. and SS energy: 3.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -1009.897271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.897271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.541554 (E_RNA)
where:
Base-Base interactions energy: -697.890
where: short stacking energy: -285.802
Base-Backbone interact. energy: 0.075
local terms energy: -312.727131
where:
bonds (distance) C4'-P energy: -53.201
bonds (distance) P-C4' energy: -65.759
flat angles C4'-P-C4' energy: -74.636
flat angles P-C4'-P energy: -41.108
tors. eta vs tors. theta energy: -78.023
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -930.564374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.564374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.048538 (E_RNA)
where:
Base-Base interactions energy: -626.909
where: short stacking energy: -259.189
Base-Backbone interact. energy: -1.226
local terms energy: -302.912915
where:
bonds (distance) C4'-P energy: -56.657
bonds (distance) P-C4' energy: -63.937
flat angles C4'-P-C4' energy: -64.599
flat angles P-C4'-P energy: -50.737
tors. eta vs tors. theta energy: -66.983
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -873.693455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.693455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.388362 (E_RNA)
where:
Base-Base interactions energy: -600.628
where: short stacking energy: -260.058
Base-Backbone interact. energy: -1.334
local terms energy: -277.426512
where:
bonds (distance) C4'-P energy: -56.577
bonds (distance) P-C4' energy: -61.288
flat angles C4'-P-C4' energy: -65.732
flat angles P-C4'-P energy: -33.931
tors. eta vs tors. theta energy: -59.898
Dist. restrs. and SS energy: 5.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -864.189141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.189141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.960904 (E_RNA)
where:
Base-Base interactions energy: -604.991
where: short stacking energy: -235.211
Base-Backbone interact. energy: 0.083
local terms energy: -260.053100
where:
bonds (distance) C4'-P energy: -52.400
bonds (distance) P-C4' energy: -52.736
flat angles C4'-P-C4' energy: -56.915
flat angles P-C4'-P energy: -41.726
tors. eta vs tors. theta energy: -56.276
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: 10, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -802.710099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.710099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.448472 (E_RNA)
where:
Base-Base interactions energy: -566.615
where: short stacking energy: -235.793
Base-Backbone interact. energy: 6.463
local terms energy: -245.296035
where:
bonds (distance) C4'-P energy: -59.023
bonds (distance) P-C4' energy: -44.476
flat angles C4'-P-C4' energy: -64.968
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -53.101
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: 1, replica: 9
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1261.062159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.062159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.566519 (E_RNA)
where:
Base-Base interactions energy: -896.848
where: short stacking energy: -358.105
Base-Backbone interact. energy: 1.497
local terms energy: -366.215234
where:
bonds (distance) C4'-P energy: -72.361
bonds (distance) P-C4' energy: -65.377
flat angles C4'-P-C4' energy: -82.090
flat angles P-C4'-P energy: -48.384
tors. eta vs tors. theta energy: -98.004
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1187.584962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.584962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.958660 (E_RNA)
where:
Base-Base interactions energy: -831.378
where: short stacking energy: -327.090
Base-Backbone interact. energy: 0.210
local terms energy: -356.790306
where:
bonds (distance) C4'-P energy: -70.320
bonds (distance) P-C4' energy: -66.947
flat angles C4'-P-C4' energy: -75.359
flat angles P-C4'-P energy: -54.841
tors. eta vs tors. theta energy: -89.323
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1185.737581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.737581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.201282 (E_RNA)
where:
Base-Base interactions energy: -858.669
where: short stacking energy: -352.324
Base-Backbone interact. energy: -0.383
local terms energy: -327.149331
where:
bonds (distance) C4'-P energy: -54.959
bonds (distance) P-C4' energy: -62.991
flat angles C4'-P-C4' energy: -72.117
flat angles P-C4'-P energy: -47.616
tors. eta vs tors. theta energy: -89.465
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1089.071778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.071778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.085828 (E_RNA)
where:
Base-Base interactions energy: -749.445
where: short stacking energy: -301.814
Base-Backbone interact. energy: 2.255
local terms energy: -343.895424
where:
bonds (distance) C4'-P energy: -67.005
bonds (distance) P-C4' energy: -72.888
flat angles C4'-P-C4' energy: -65.058
flat angles P-C4'-P energy: -46.219
tors. eta vs tors. theta energy: -92.726
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -1072.097277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.097277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.329680 (E_RNA)
where:
Base-Base interactions energy: -743.219
where: short stacking energy: -313.293
Base-Backbone interact. energy: -0.320
local terms energy: -330.790622
where:
bonds (distance) C4'-P energy: -55.544
bonds (distance) P-C4' energy: -63.721
flat angles C4'-P-C4' energy: -65.802
flat angles P-C4'-P energy: -52.697
tors. eta vs tors. theta energy: -93.026
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: 6, replica: 7
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -1003.028258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.028258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.746508 (E_RNA)
where:
Base-Base interactions energy: -694.975
where: short stacking energy: -282.440
Base-Backbone interact. energy: -1.172
local terms energy: -307.600004
where:
bonds (distance) C4'-P energy: -47.582
bonds (distance) P-C4' energy: -66.778
flat angles C4'-P-C4' energy: -80.178
flat angles P-C4'-P energy: -42.586
tors. eta vs tors. theta energy: -70.476
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -935.951478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.951478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.830581 (E_RNA)
where:
Base-Base interactions energy: -635.186
where: short stacking energy: -258.449
Base-Backbone interact. energy: -1.129
local terms energy: -301.515411
where:
bonds (distance) C4'-P energy: -63.480
bonds (distance) P-C4' energy: -52.397
flat angles C4'-P-C4' energy: -63.831
flat angles P-C4'-P energy: -56.487
tors. eta vs tors. theta energy: -65.319
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: 8, replica: 3
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -872.061636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.061636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.731128 (E_RNA)
where:
Base-Base interactions energy: -588.481
where: short stacking energy: -246.980
Base-Backbone interact. energy: -2.003
local terms energy: -283.246327
where:
bonds (distance) C4'-P energy: -65.801
bonds (distance) P-C4' energy: -63.070
flat angles C4'-P-C4' energy: -67.306
flat angles P-C4'-P energy: -33.833
tors. eta vs tors. theta energy: -53.236
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -880.566252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.566252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.151459 (E_RNA)
where:
Base-Base interactions energy: -631.410
where: short stacking energy: -252.318
Base-Backbone interact. energy: 3.096
local terms energy: -252.836742
where:
bonds (distance) C4'-P energy: -44.001
bonds (distance) P-C4' energy: -51.398
flat angles C4'-P-C4' energy: -56.669
flat angles P-C4'-P energy: -37.761
tors. eta vs tors. theta energy: -63.008
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -788.594742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.594742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.730436 (E_RNA)
where:
Base-Base interactions energy: -555.924
where: short stacking energy: -228.492
Base-Backbone interact. energy: 0.008
local terms energy: -236.814554
where:
bonds (distance) C4'-P energy: -46.297
bonds (distance) P-C4' energy: -58.612
flat angles C4'-P-C4' energy: -48.010
flat angles P-C4'-P energy: -40.542
tors. eta vs tors. theta energy: -43.353
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: 1, replica: 9
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1261.422902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.422902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.927777 (E_RNA)
where:
Base-Base interactions energy: -887.776
where: short stacking energy: -334.807
Base-Backbone interact. energy: -0.924
local terms energy: -373.227302
where:
bonds (distance) C4'-P energy: -72.181
bonds (distance) P-C4' energy: -77.923
flat angles C4'-P-C4' energy: -72.772
flat angles P-C4'-P energy: -50.915
tors. eta vs tors. theta energy: -99.437
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -1175.927532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.927532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.550619 (E_RNA)
where:
Base-Base interactions energy: -812.768
where: short stacking energy: -329.873
Base-Backbone interact. energy: -0.858
local terms energy: -362.925024
where:
bonds (distance) C4'-P energy: -68.557
bonds (distance) P-C4' energy: -58.188
flat angles C4'-P-C4' energy: -76.228
flat angles P-C4'-P energy: -60.666
tors. eta vs tors. theta energy: -99.286
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1167.950476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.950476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.497721 (E_RNA)
where:
Base-Base interactions energy: -845.545
where: short stacking energy: -333.987
Base-Backbone interact. energy: -0.963
local terms energy: -321.989956
where:
bonds (distance) C4'-P energy: -59.315
bonds (distance) P-C4' energy: -61.526
flat angles C4'-P-C4' energy: -64.735
flat angles P-C4'-P energy: -49.758
tors. eta vs tors. theta energy: -86.654
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -1111.305682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.305682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.415079 (E_RNA)
where:
Base-Base interactions energy: -757.374
where: short stacking energy: -326.068
Base-Backbone interact. energy: -1.035
local terms energy: -355.006560
where:
bonds (distance) C4'-P energy: -63.328
bonds (distance) P-C4' energy: -59.976
flat angles C4'-P-C4' energy: -75.728
flat angles P-C4'-P energy: -61.193
tors. eta vs tors. theta energy: -94.782
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -1082.382495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.382495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.920182 (E_RNA)
where:
Base-Base interactions energy: -752.808
where: short stacking energy: -312.633
Base-Backbone interact. energy: -1.002
local terms energy: -329.110011
where:
bonds (distance) C4'-P energy: -65.691
bonds (distance) P-C4' energy: -54.902
flat angles C4'-P-C4' energy: -69.531
flat angles P-C4'-P energy: -49.223
tors. eta vs tors. theta energy: -89.763
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -1026.552870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.552870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.254622 (E_RNA)
where:
Base-Base interactions energy: -709.853
where: short stacking energy: -288.282
Base-Backbone interact. energy: -0.712
local terms energy: -316.690007
where:
bonds (distance) C4'-P energy: -64.948
bonds (distance) P-C4' energy: -67.649
flat angles C4'-P-C4' energy: -61.649
flat angles P-C4'-P energy: -51.780
tors. eta vs tors. theta energy: -70.664
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -946.164920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.164920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.513802 (E_RNA)
where:
Base-Base interactions energy: -648.450
where: short stacking energy: -277.673
Base-Backbone interact. energy: -0.229
local terms energy: -298.834693
where:
bonds (distance) C4'-P energy: -61.344
bonds (distance) P-C4' energy: -59.456
flat angles C4'-P-C4' energy: -68.968
flat angles P-C4'-P energy: -36.168
tors. eta vs tors. theta energy: -72.898
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -910.372910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.372910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.338195 (E_RNA)
where:
Base-Base interactions energy: -653.435
where: short stacking energy: -258.871
Base-Backbone interact. energy: 4.414
local terms energy: -263.316958
where:
bonds (distance) C4'-P energy: -52.943
bonds (distance) P-C4' energy: -55.778
flat angles C4'-P-C4' energy: -58.216
flat angles P-C4'-P energy: -28.233
tors. eta vs tors. theta energy: -68.147
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -835.222772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.222772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.279944 (E_RNA)
where:
Base-Base interactions energy: -601.077
where: short stacking energy: -227.183
Base-Backbone interact. energy: -0.607
local terms energy: -244.596134
where:
bonds (distance) C4'-P energy: -50.728
bonds (distance) P-C4' energy: -57.546
flat angles C4'-P-C4' energy: -52.708
flat angles P-C4'-P energy: -33.657
tors. eta vs tors. theta energy: -49.957
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: 10, replica: 5
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -806.125656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.125656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.009164 (E_RNA)
where:
Base-Base interactions energy: -558.467
where: short stacking energy: -227.481
Base-Backbone interact. energy: -2.675
local terms energy: -247.866650
where:
bonds (distance) C4'-P energy: -47.994
bonds (distance) P-C4' energy: -63.543
flat angles C4'-P-C4' energy: -57.805
flat angles P-C4'-P energy: -32.766
tors. eta vs tors. theta energy: -45.758
Dist. restrs. and SS energy: 2.884 (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: 9
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1226.518009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.518009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.803232 (E_RNA)
where:
Base-Base interactions energy: -867.453
where: short stacking energy: -346.595
Base-Backbone interact. energy: 1.359
local terms energy: -360.709071
where:
bonds (distance) C4'-P energy: -61.860
bonds (distance) P-C4' energy: -63.892
flat angles C4'-P-C4' energy: -85.186
flat angles P-C4'-P energy: -51.614
tors. eta vs tors. theta energy: -98.157
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1209.749091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.749091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.186410 (E_RNA)
where:
Base-Base interactions energy: -849.258
where: short stacking energy: -360.922
Base-Backbone interact. energy: -2.362
local terms energy: -358.566389
where:
bonds (distance) C4'-P energy: -59.032
bonds (distance) P-C4' energy: -68.859
flat angles C4'-P-C4' energy: -79.616
flat angles P-C4'-P energy: -55.111
tors. eta vs tors. theta energy: -95.948
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -1159.802105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.802105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.549559 (E_RNA)
where:
Base-Base interactions energy: -801.150
where: short stacking energy: -346.280
Base-Backbone interact. energy: -2.160
local terms energy: -357.240287
where:
bonds (distance) C4'-P energy: -61.049
bonds (distance) P-C4' energy: -67.598
flat angles C4'-P-C4' energy: -80.047
flat angles P-C4'-P energy: -50.796
tors. eta vs tors. theta energy: -97.750
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -1078.563735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.563735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.730505 (E_RNA)
where:
Base-Base interactions energy: -748.735
where: short stacking energy: -316.919
Base-Backbone interact. energy: -1.175
local terms energy: -330.820544
where:
bonds (distance) C4'-P energy: -53.986
bonds (distance) P-C4' energy: -67.011
flat angles C4'-P-C4' energy: -74.020
flat angles P-C4'-P energy: -48.707
tors. eta vs tors. theta energy: -87.096
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1086.424556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.424556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.527928 (E_RNA)
where:
Base-Base interactions energy: -741.626
where: short stacking energy: -319.618
Base-Backbone interact. energy: -0.480
local terms energy: -345.422307
where:
bonds (distance) C4'-P energy: -56.808
bonds (distance) P-C4' energy: -61.987
flat angles C4'-P-C4' energy: -75.907
flat angles P-C4'-P energy: -51.494
tors. eta vs tors. theta energy: -99.227
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -1018.921421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.921421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.501618 (E_RNA)
where:
Base-Base interactions energy: -702.854
where: short stacking energy: -287.706
Base-Backbone interact. energy: 0.601
local terms energy: -317.248947
where:
bonds (distance) C4'-P energy: -49.847
bonds (distance) P-C4' energy: -62.371
flat angles C4'-P-C4' energy: -81.881
flat angles P-C4'-P energy: -48.355
tors. eta vs tors. theta energy: -74.795
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -944.218587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.218587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.715627 (E_RNA)
where:
Base-Base interactions energy: -646.701
where: short stacking energy: -269.519
Base-Backbone interact. energy: 0.762
local terms energy: -298.776783
where:
bonds (distance) C4'-P energy: -71.417
bonds (distance) P-C4' energy: -55.060
flat angles C4'-P-C4' energy: -64.398
flat angles P-C4'-P energy: -38.677
tors. eta vs tors. theta energy: -69.225
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -907.702839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.702839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.315303 (E_RNA)
where:
Base-Base interactions energy: -631.635
where: short stacking energy: -268.587
Base-Backbone interact. energy: 1.381
local terms energy: -278.570032
where:
bonds (distance) C4'-P energy: -54.052
bonds (distance) P-C4' energy: -49.153
flat angles C4'-P-C4' energy: -60.010
flat angles P-C4'-P energy: -44.474
tors. eta vs tors. theta energy: -70.881
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -855.808017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.808017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.707109 (E_RNA)
where:
Base-Base interactions energy: -600.000
where: short stacking energy: -241.759
Base-Backbone interact. energy: -1.034
local terms energy: -255.672294
where:
bonds (distance) C4'-P energy: -46.515
bonds (distance) P-C4' energy: -59.155
flat angles C4'-P-C4' energy: -57.892
flat angles P-C4'-P energy: -42.309
tors. eta vs tors. theta energy: -49.801
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -809.131242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.131242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.321718 (E_RNA)
where:
Base-Base interactions energy: -567.534
where: short stacking energy: -230.241
Base-Backbone interact. energy: -0.942
local terms energy: -243.846197
where:
bonds (distance) C4'-P energy: -37.300
bonds (distance) P-C4' energy: -62.494
flat angles C4'-P-C4' energy: -70.687
flat angles P-C4'-P energy: -30.625
tors. eta vs tors. theta energy: -42.740
Dist. restrs. and SS energy: 3.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1245.375889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.375889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.661604 (E_RNA)
where:
Base-Base interactions energy: -883.637
where: short stacking energy: -339.868
Base-Backbone interact. energy: -1.510
local terms energy: -360.514722
where:
bonds (distance) C4'-P energy: -74.461
bonds (distance) P-C4' energy: -65.462
flat angles C4'-P-C4' energy: -67.294
flat angles P-C4'-P energy: -57.832
tors. eta vs tors. theta energy: -95.467
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -1196.891435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.891435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.347258 (E_RNA)
where:
Base-Base interactions energy: -833.516
where: short stacking energy: -350.601
Base-Backbone interact. energy: -2.344
local terms energy: -361.486773
where:
bonds (distance) C4'-P energy: -63.369
bonds (distance) P-C4' energy: -66.546
flat angles C4'-P-C4' energy: -79.229
flat angles P-C4'-P energy: -53.742
tors. eta vs tors. theta energy: -98.600
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1158.556119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.556119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.809247 (E_RNA)
where:
Base-Base interactions energy: -812.819
where: short stacking energy: -342.784
Base-Backbone interact. energy: -2.443
local terms energy: -343.547554
where:
bonds (distance) C4'-P energy: -61.581
bonds (distance) P-C4' energy: -65.659
flat angles C4'-P-C4' energy: -77.091
flat angles P-C4'-P energy: -49.160
tors. eta vs tors. theta energy: -90.056
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -1081.881704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.881704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.684260 (E_RNA)
where:
Base-Base interactions energy: -744.982
where: short stacking energy: -322.080
Base-Backbone interact. energy: -1.985
local terms energy: -335.717407
where:
bonds (distance) C4'-P energy: -55.632
bonds (distance) P-C4' energy: -69.581
flat angles C4'-P-C4' energy: -70.136
flat angles P-C4'-P energy: -59.753
tors. eta vs tors. theta energy: -80.615
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -1071.573068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.573068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.783662 (E_RNA)
where:
Base-Base interactions energy: -753.812
where: short stacking energy: -319.638
Base-Backbone interact. energy: -0.882
local terms energy: -319.088998
where:
bonds (distance) C4'-P energy: -58.461
bonds (distance) P-C4' energy: -57.293
flat angles C4'-P-C4' energy: -68.274
flat angles P-C4'-P energy: -50.432
tors. eta vs tors. theta energy: -84.630
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: 6, replica: 7
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -1002.234994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.234994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.129012 (E_RNA)
where:
Base-Base interactions energy: -697.562
where: short stacking energy: -275.889
Base-Backbone interact. energy: -1.301
local terms energy: -304.266647
where:
bonds (distance) C4'-P energy: -65.239
bonds (distance) P-C4' energy: -60.703
flat angles C4'-P-C4' energy: -65.397
flat angles P-C4'-P energy: -50.304
tors. eta vs tors. theta energy: -62.624
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -952.655464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.655464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.404316 (E_RNA)
where:
Base-Base interactions energy: -654.928
where: short stacking energy: -285.770
Base-Backbone interact. energy: -0.649
local terms energy: -297.827947
where:
bonds (distance) C4'-P energy: -45.482
bonds (distance) P-C4' energy: -62.715
flat angles C4'-P-C4' energy: -67.010
flat angles P-C4'-P energy: -45.723
tors. eta vs tors. theta energy: -76.899
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -945.592005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.592005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.095465 (E_RNA)
where:
Base-Base interactions energy: -657.660
where: short stacking energy: -263.334
Base-Backbone interact. energy: -0.337
local terms energy: -289.098852
where:
bonds (distance) C4'-P energy: -56.870
bonds (distance) P-C4' energy: -64.784
flat angles C4'-P-C4' energy: -57.029
flat angles P-C4'-P energy: -34.960
tors. eta vs tors. theta energy: -75.455
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -821.119829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.119829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.385133 (E_RNA)
where:
Base-Base interactions energy: -575.797
where: short stacking energy: -235.137
Base-Backbone interact. energy: -0.607
local terms energy: -250.981302
where:
bonds (distance) C4'-P energy: -46.685
bonds (distance) P-C4' energy: -54.055
flat angles C4'-P-C4' energy: -66.758
flat angles P-C4'-P energy: -32.198
tors. eta vs tors. theta energy: -51.285
Dist. restrs. and SS energy: 6.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -798.837511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.837511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.644304 (E_RNA)
where:
Base-Base interactions energy: -552.902
where: short stacking energy: -221.197
Base-Backbone interact. energy: -1.204
local terms energy: -247.539109
where:
bonds (distance) C4'-P energy: -55.281
bonds (distance) P-C4' energy: -49.214
flat angles C4'-P-C4' energy: -53.549
flat angles P-C4'-P energy: -45.492
tors. eta vs tors. theta energy: -44.003
Dist. restrs. and SS energy: 2.807 (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: 9
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1239.591872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.591872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.189738 (E_RNA)
where:
Base-Base interactions energy: -884.105
where: short stacking energy: -353.721
Base-Backbone interact. energy: 0.085
local terms energy: -356.170493
where:
bonds (distance) C4'-P energy: -64.271
bonds (distance) P-C4' energy: -64.965
flat angles C4'-P-C4' energy: -78.821
flat angles P-C4'-P energy: -48.748
tors. eta vs tors. theta energy: -99.364
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1187.119795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.119795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.956706 (E_RNA)
where:
Base-Base interactions energy: -825.689
where: short stacking energy: -343.187
Base-Backbone interact. energy: -1.638
local terms energy: -360.630004
where:
bonds (distance) C4'-P energy: -70.921
bonds (distance) P-C4' energy: -61.030
flat angles C4'-P-C4' energy: -77.952
flat angles P-C4'-P energy: -52.775
tors. eta vs tors. theta energy: -97.952
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1168.870881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.870881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.342089 (E_RNA)
where:
Base-Base interactions energy: -819.434
where: short stacking energy: -341.339
Base-Backbone interact. energy: -2.416
local terms energy: -347.492026
where:
bonds (distance) C4'-P energy: -61.013
bonds (distance) P-C4' energy: -63.338
flat angles C4'-P-C4' energy: -74.179
flat angles P-C4'-P energy: -50.114
tors. eta vs tors. theta energy: -98.848
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -1089.376500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.376500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.872078 (E_RNA)
where:
Base-Base interactions energy: -757.455
where: short stacking energy: -318.793
Base-Backbone interact. energy: -1.281
local terms energy: -331.135590
where:
bonds (distance) C4'-P energy: -61.130
bonds (distance) P-C4' energy: -61.719
flat angles C4'-P-C4' energy: -69.782
flat angles P-C4'-P energy: -48.421
tors. eta vs tors. theta energy: -90.083
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -1065.055088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.055088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.704851 (E_RNA)
where:
Base-Base interactions energy: -735.621
where: short stacking energy: -309.639
Base-Backbone interact. energy: 0.057
local terms energy: -331.141120
where:
bonds (distance) C4'-P energy: -61.229
bonds (distance) P-C4' energy: -60.054
flat angles C4'-P-C4' energy: -65.939
flat angles P-C4'-P energy: -48.922
tors. eta vs tors. theta energy: -94.997
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -988.036940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.036940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.530179 (E_RNA)
where:
Base-Base interactions energy: -687.129
where: short stacking energy: -292.511
Base-Backbone interact. energy: -1.276
local terms energy: -300.125675
where:
bonds (distance) C4'-P energy: -42.818
bonds (distance) P-C4' energy: -63.208
flat angles C4'-P-C4' energy: -78.125
flat angles P-C4'-P energy: -41.529
tors. eta vs tors. theta energy: -74.446
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -938.005241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.005241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.758345 (E_RNA)
where:
Base-Base interactions energy: -652.037
where: short stacking energy: -268.048
Base-Backbone interact. energy: -1.275
local terms energy: -285.445472
where:
bonds (distance) C4'-P energy: -55.882
bonds (distance) P-C4' energy: -51.812
flat angles C4'-P-C4' energy: -64.561
flat angles P-C4'-P energy: -39.332
tors. eta vs tors. theta energy: -73.859
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -929.895347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.895347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.687770 (E_RNA)
where:
Base-Base interactions energy: -650.661
where: short stacking energy: -274.632
Base-Backbone interact. energy: -1.357
local terms energy: -278.669654
where:
bonds (distance) C4'-P energy: -42.152
bonds (distance) P-C4' energy: -58.838
flat angles C4'-P-C4' energy: -65.432
flat angles P-C4'-P energy: -33.721
tors. eta vs tors. theta energy: -78.527
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -844.040411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.040411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.770332 (E_RNA)
where:
Base-Base interactions energy: -582.967
where: short stacking energy: -237.773
Base-Backbone interact. energy: 0.802
local terms energy: -263.605422
where:
bonds (distance) C4'-P energy: -53.069
bonds (distance) P-C4' energy: -51.828
flat angles C4'-P-C4' energy: -54.866
flat angles P-C4'-P energy: -49.372
tors. eta vs tors. theta energy: -54.471
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: 10, replica: 5
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -802.241118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.241118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.349916 (E_RNA)
where:
Base-Base interactions energy: -546.774
where: short stacking energy: -215.007
Base-Backbone interact. energy: 0.947
local terms energy: -257.522262
where:
bonds (distance) C4'-P energy: -51.550
bonds (distance) P-C4' energy: -60.517
flat angles C4'-P-C4' energy: -59.976
flat angles P-C4'-P energy: -39.722
tors. eta vs tors. theta energy: -45.757
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1243.767436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.767436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.384498 (E_RNA)
where:
Base-Base interactions energy: -877.357
where: short stacking energy: -349.051
Base-Backbone interact. energy: -1.771
local terms energy: -365.256260
where:
bonds (distance) C4'-P energy: -59.908
bonds (distance) P-C4' energy: -70.686
flat angles C4'-P-C4' energy: -81.809
flat angles P-C4'-P energy: -56.217
tors. eta vs tors. theta energy: -96.636
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1182.035028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.035028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.456354 (E_RNA)
where:
Base-Base interactions energy: -829.663
where: short stacking energy: -344.421
Base-Backbone interact. energy: -0.466
local terms energy: -352.327301
where:
bonds (distance) C4'-P energy: -52.508
bonds (distance) P-C4' energy: -71.170
flat angles C4'-P-C4' energy: -72.688
flat angles P-C4'-P energy: -58.064
tors. eta vs tors. theta energy: -97.897
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1159.062450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.062450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.372634 (E_RNA)
where:
Base-Base interactions energy: -788.366
where: short stacking energy: -325.189
Base-Backbone interact. energy: -2.369
local terms energy: -369.638212
where:
bonds (distance) C4'-P energy: -70.633
bonds (distance) P-C4' energy: -73.402
flat angles C4'-P-C4' energy: -74.103
flat angles P-C4'-P energy: -56.157
tors. eta vs tors. theta energy: -95.344
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -1074.482732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.482732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.380576 (E_RNA)
where:
Base-Base interactions energy: -732.821
where: short stacking energy: -311.171
Base-Backbone interact. energy: 0.621
local terms energy: -345.180638
where:
bonds (distance) C4'-P energy: -62.460
bonds (distance) P-C4' energy: -73.714
flat angles C4'-P-C4' energy: -67.807
flat angles P-C4'-P energy: -52.066
tors. eta vs tors. theta energy: -89.134
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: 5, replica: 1
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -1036.376225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.376225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.280818 (E_RNA)
where:
Base-Base interactions energy: -720.765
where: short stacking energy: -300.608
Base-Backbone interact. energy: -0.586
local terms energy: -315.929239
where:
bonds (distance) C4'-P energy: -55.596
bonds (distance) P-C4' energy: -58.120
flat angles C4'-P-C4' energy: -62.085
flat angles P-C4'-P energy: -55.460
tors. eta vs tors. theta energy: -84.669
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -1024.025908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.025908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.937618 (E_RNA)
where:
Base-Base interactions energy: -712.514
where: short stacking energy: -277.637
Base-Backbone interact. energy: 0.749
local terms energy: -314.172161
where:
bonds (distance) C4'-P energy: -65.241
bonds (distance) P-C4' energy: -68.223
flat angles C4'-P-C4' energy: -64.997
flat angles P-C4'-P energy: -43.343
tors. eta vs tors. theta energy: -72.369
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -918.424608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.424608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.696911 (E_RNA)
where:
Base-Base interactions energy: -632.941
where: short stacking energy: -261.975
Base-Backbone interact. energy: -1.330
local terms energy: -284.426083
where:
bonds (distance) C4'-P energy: -68.677
bonds (distance) P-C4' energy: -59.003
flat angles C4'-P-C4' energy: -57.932
flat angles P-C4'-P energy: -35.324
tors. eta vs tors. theta energy: -63.491
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -934.166696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.166696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.607583 (E_RNA)
where:
Base-Base interactions energy: -653.778
where: short stacking energy: -265.250
Base-Backbone interact. energy: 0.229
local terms energy: -282.078658
where:
bonds (distance) C4'-P energy: -55.700
bonds (distance) P-C4' energy: -57.010
flat angles C4'-P-C4' energy: -65.815
flat angles P-C4'-P energy: -40.064
tors. eta vs tors. theta energy: -63.489
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -804.452594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.452594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.476426 (E_RNA)
where:
Base-Base interactions energy: -575.165
where: short stacking energy: -244.959
Base-Backbone interact. energy: 2.429
local terms energy: -233.740926
where:
bonds (distance) C4'-P energy: -59.794
bonds (distance) P-C4' energy: -42.365
flat angles C4'-P-C4' energy: -49.455
flat angles P-C4'-P energy: -34.038
tors. eta vs tors. theta energy: -48.089
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: 10, replica: 5
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -847.980178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.980178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.016267 (E_RNA)
where:
Base-Base interactions energy: -596.374
where: short stacking energy: -239.211
Base-Backbone interact. energy: 1.849
local terms energy: -256.491034
where:
bonds (distance) C4'-P energy: -49.691
bonds (distance) P-C4' energy: -64.507
flat angles C4'-P-C4' energy: -53.619
flat angles P-C4'-P energy: -38.968
tors. eta vs tors. theta energy: -49.705
Dist. restrs. and SS energy: 3.036 (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: 9
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1247.317496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.317496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.741284 (E_RNA)
where:
Base-Base interactions energy: -884.893
where: short stacking energy: -344.159
Base-Backbone interact. energy: -1.327
local terms energy: -361.521205
where:
bonds (distance) C4'-P energy: -60.035
bonds (distance) P-C4' energy: -68.123
flat angles C4'-P-C4' energy: -76.227
flat angles P-C4'-P energy: -55.537
tors. eta vs tors. theta energy: -101.599
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1192.706384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.706384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.296118 (E_RNA)
where:
Base-Base interactions energy: -839.085
where: short stacking energy: -354.857
Base-Backbone interact. energy: -0.879
local terms energy: -353.331309
where:
bonds (distance) C4'-P energy: -58.152
bonds (distance) P-C4' energy: -68.545
flat angles C4'-P-C4' energy: -81.367
flat angles P-C4'-P energy: -53.880
tors. eta vs tors. theta energy: -91.388
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1169.563785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.563785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.334976 (E_RNA)
where:
Base-Base interactions energy: -811.318
where: short stacking energy: -338.018
Base-Backbone interact. energy: 0.500
local terms energy: -359.517174
where:
bonds (distance) C4'-P energy: -70.545
bonds (distance) P-C4' energy: -72.630
flat angles C4'-P-C4' energy: -75.966
flat angles P-C4'-P energy: -46.539
tors. eta vs tors. theta energy: -93.837
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -1091.973634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.973634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.613466 (E_RNA)
where:
Base-Base interactions energy: -743.155
where: short stacking energy: -303.192
Base-Backbone interact. energy: -0.866
local terms energy: -349.593280
where:
bonds (distance) C4'-P energy: -67.651
bonds (distance) P-C4' energy: -73.587
flat angles C4'-P-C4' energy: -67.731
flat angles P-C4'-P energy: -49.840
tors. eta vs tors. theta energy: -90.785
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: 5, replica: 7
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1046.104765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.104765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.972003 (E_RNA)
where:
Base-Base interactions energy: -743.793
where: short stacking energy: -277.320
Base-Backbone interact. energy: -2.721
local terms energy: -300.457843
where:
bonds (distance) C4'-P energy: -45.966
bonds (distance) P-C4' energy: -58.854
flat angles C4'-P-C4' energy: -73.402
flat angles P-C4'-P energy: -46.805
tors. eta vs tors. theta energy: -75.432
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -958.350328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.350328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.867555 (E_RNA)
where:
Base-Base interactions energy: -670.468
where: short stacking energy: -260.741
Base-Backbone interact. energy: -0.022
local terms energy: -290.377886
where:
bonds (distance) C4'-P energy: -64.957
bonds (distance) P-C4' energy: -59.887
flat angles C4'-P-C4' energy: -63.789
flat angles P-C4'-P energy: -40.661
tors. eta vs tors. theta energy: -61.083
Dist. restrs. and SS energy: 2.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -955.417191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.417191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.975590 (E_RNA)
where:
Base-Base interactions energy: -641.990
where: short stacking energy: -278.990
Base-Backbone interact. energy: -0.746
local terms energy: -313.240120
where:
bonds (distance) C4'-P energy: -61.486
bonds (distance) P-C4' energy: -64.469
flat angles C4'-P-C4' energy: -67.652
flat angles P-C4'-P energy: -39.975
tors. eta vs tors. theta energy: -79.659
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -885.128655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.128655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.524466 (E_RNA)
where:
Base-Base interactions energy: -610.964
where: short stacking energy: -260.973
Base-Backbone interact. energy: -0.862
local terms energy: -273.698770
where:
bonds (distance) C4'-P energy: -59.226
bonds (distance) P-C4' energy: -63.973
flat angles C4'-P-C4' energy: -65.937
flat angles P-C4'-P energy: -26.588
tors. eta vs tors. theta energy: -57.974
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -833.657414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.657414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.620547 (E_RNA)
where:
Base-Base interactions energy: -579.117
where: short stacking energy: -240.244
Base-Backbone interact. energy: -0.543
local terms energy: -255.960793
where:
bonds (distance) C4'-P energy: -56.318
bonds (distance) P-C4' energy: -56.824
flat angles C4'-P-C4' energy: -53.412
flat angles P-C4'-P energy: -38.534
tors. eta vs tors. theta energy: -50.872
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: 10, replica: 3
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -807.005244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.005244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.338092 (E_RNA)
where:
Base-Base interactions energy: -581.382
where: short stacking energy: -224.023
Base-Backbone interact. energy: -1.903
local terms energy: -226.417466
where:
bonds (distance) C4'-P energy: -38.687
bonds (distance) P-C4' energy: -65.652
flat angles C4'-P-C4' energy: -44.741
flat angles P-C4'-P energy: -29.517
tors. eta vs tors. theta energy: -47.821
Dist. restrs. and SS energy: 2.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1233.289760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.289760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.674385 (E_RNA)
where:
Base-Base interactions energy: -873.325
where: short stacking energy: -353.548
Base-Backbone interact. energy: -0.457
local terms energy: -359.892867
where:
bonds (distance) C4'-P energy: -65.853
bonds (distance) P-C4' energy: -76.266
flat angles C4'-P-C4' energy: -69.355
flat angles P-C4'-P energy: -47.658
tors. eta vs tors. theta energy: -100.760
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1190.115455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.115455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.365898 (E_RNA)
where:
Base-Base interactions energy: -823.161
where: short stacking energy: -327.219
Base-Backbone interact. energy: -2.227
local terms energy: -364.977269
where:
bonds (distance) C4'-P energy: -60.113
bonds (distance) P-C4' energy: -71.808
flat angles C4'-P-C4' energy: -76.105
flat angles P-C4'-P energy: -57.779
tors. eta vs tors. theta energy: -99.172
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -1179.731496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.731496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.998932 (E_RNA)
where:
Base-Base interactions energy: -823.274
where: short stacking energy: -355.396
Base-Backbone interact. energy: 1.944
local terms energy: -358.668869
where:
bonds (distance) C4'-P energy: -58.353
bonds (distance) P-C4' energy: -65.265
flat angles C4'-P-C4' energy: -75.826
flat angles P-C4'-P energy: -56.858
tors. eta vs tors. theta energy: -102.366
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -1059.207531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.207531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.032996 (E_RNA)
where:
Base-Base interactions energy: -734.297
where: short stacking energy: -296.124
Base-Backbone interact. energy: -0.877
local terms energy: -324.858513
where:
bonds (distance) C4'-P energy: -63.276
bonds (distance) P-C4' energy: -59.290
flat angles C4'-P-C4' energy: -70.597
flat angles P-C4'-P energy: -50.073
tors. eta vs tors. theta energy: -81.622
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -1061.216519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.216519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.777270 (E_RNA)
where:
Base-Base interactions energy: -736.569
where: short stacking energy: -319.560
Base-Backbone interact. energy: -0.447
local terms energy: -324.761068
where:
bonds (distance) C4'-P energy: -61.123
bonds (distance) P-C4' energy: -55.226
flat angles C4'-P-C4' energy: -70.647
flat angles P-C4'-P energy: -39.859
tors. eta vs tors. theta energy: -97.905
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -930.064806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.064806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.005737 (E_RNA)
where:
Base-Base interactions energy: -639.281
where: short stacking energy: -275.378
Base-Backbone interact. energy: -0.353
local terms energy: -291.372379
where:
bonds (distance) C4'-P energy: -54.398
bonds (distance) P-C4' energy: -59.845
flat angles C4'-P-C4' energy: -67.532
flat angles P-C4'-P energy: -44.148
tors. eta vs tors. theta energy: -65.449
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -915.021046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.021046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.700238 (E_RNA)
where:
Base-Base interactions energy: -631.025
where: short stacking energy: -278.215
Base-Backbone interact. energy: -1.220
local terms energy: -284.804872
where:
bonds (distance) C4'-P energy: -49.952
bonds (distance) P-C4' energy: -65.760
flat angles C4'-P-C4' energy: -66.322
flat angles P-C4'-P energy: -37.827
tors. eta vs tors. theta energy: -64.945
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -894.669802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.669802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.612710 (E_RNA)
where:
Base-Base interactions energy: -624.179
where: short stacking energy: -258.216
Base-Backbone interact. energy: 1.773
local terms energy: -273.206355
where:
bonds (distance) C4'-P energy: -50.922
bonds (distance) P-C4' energy: -67.355
flat angles C4'-P-C4' energy: -57.571
flat angles P-C4'-P energy: -33.635
tors. eta vs tors. theta energy: -63.723
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -819.929641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.929641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.652648 (E_RNA)
where:
Base-Base interactions energy: -570.688
where: short stacking energy: -238.455
Base-Backbone interact. energy: 0.824
local terms energy: -252.789380
where:
bonds (distance) C4'-P energy: -60.227
bonds (distance) P-C4' energy: -49.632
flat angles C4'-P-C4' energy: -55.015
flat angles P-C4'-P energy: -26.162
tors. eta vs tors. theta energy: -61.755
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: 10, replica: 3
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -806.136501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.136501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.933264 (E_RNA)
where:
Base-Base interactions energy: -577.444
where: short stacking energy: -236.937
Base-Backbone interact. energy: 3.460
local terms energy: -233.949021
where:
bonds (distance) C4'-P energy: -43.016
bonds (distance) P-C4' energy: -45.963
flat angles C4'-P-C4' energy: -59.787
flat angles P-C4'-P energy: -39.155
tors. eta vs tors. theta energy: -46.028
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1257.725104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.725104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.143278 (E_RNA)
where:
Base-Base interactions energy: -887.541
where: short stacking energy: -353.542
Base-Backbone interact. energy: -0.054
local terms energy: -370.547777
where:
bonds (distance) C4'-P energy: -63.182
bonds (distance) P-C4' energy: -64.503
flat angles C4'-P-C4' energy: -79.152
flat angles P-C4'-P energy: -58.135
tors. eta vs tors. theta energy: -105.576
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1192.517729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.517729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.107616 (E_RNA)
where:
Base-Base interactions energy: -823.299
where: short stacking energy: -350.272
Base-Backbone interact. energy: 1.337
local terms energy: -371.145594
where:
bonds (distance) C4'-P energy: -61.749
bonds (distance) P-C4' energy: -73.597
flat angles C4'-P-C4' energy: -80.678
flat angles P-C4'-P energy: -54.874
tors. eta vs tors. theta energy: -100.247
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1168.275601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.275601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.949774 (E_RNA)
where:
Base-Base interactions energy: -835.155
where: short stacking energy: -326.766
Base-Backbone interact. energy: -1.104
local terms energy: -332.690089
where:
bonds (distance) C4'-P energy: -54.058
bonds (distance) P-C4' energy: -59.084
flat angles C4'-P-C4' energy: -68.565
flat angles P-C4'-P energy: -54.596
tors. eta vs tors. theta energy: -96.387
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -1067.107521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.107521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.949368 (E_RNA)
where:
Base-Base interactions energy: -735.572
where: short stacking energy: -292.737
Base-Backbone interact. energy: -1.481
local terms energy: -330.896763
where:
bonds (distance) C4'-P energy: -66.114
bonds (distance) P-C4' energy: -68.873
flat angles C4'-P-C4' energy: -70.714
flat angles P-C4'-P energy: -41.063
tors. eta vs tors. theta energy: -84.132
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -1083.369048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.369048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.721104 (E_RNA)
where:
Base-Base interactions energy: -741.829
where: short stacking energy: -339.326
Base-Backbone interact. energy: 0.058
local terms energy: -341.950542
where:
bonds (distance) C4'-P energy: -48.752
bonds (distance) P-C4' energy: -67.293
flat angles C4'-P-C4' energy: -78.137
flat angles P-C4'-P energy: -47.139
tors. eta vs tors. theta energy: -100.628
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -962.249001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.249001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.637621 (E_RNA)
where:
Base-Base interactions energy: -656.993
where: short stacking energy: -263.758
Base-Backbone interact. energy: 0.691
local terms energy: -306.335520
where:
bonds (distance) C4'-P energy: -62.915
bonds (distance) P-C4' energy: -64.341
flat angles C4'-P-C4' energy: -67.595
flat angles P-C4'-P energy: -43.579
tors. eta vs tors. theta energy: -67.905
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -944.310949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.310949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.181852 (E_RNA)
where:
Base-Base interactions energy: -661.329
where: short stacking energy: -276.030
Base-Backbone interact. energy: -1.420
local terms energy: -282.432433
where:
bonds (distance) C4'-P energy: -43.750
bonds (distance) P-C4' energy: -57.571
flat angles C4'-P-C4' energy: -59.966
flat angles P-C4'-P energy: -50.173
tors. eta vs tors. theta energy: -70.973
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -922.649581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.649581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.364579 (E_RNA)
where:
Base-Base interactions energy: -628.703
where: short stacking energy: -272.588
Base-Backbone interact. energy: -2.396
local terms energy: -292.265019
where:
bonds (distance) C4'-P energy: -64.712
bonds (distance) P-C4' energy: -48.303
flat angles C4'-P-C4' energy: -62.313
flat angles P-C4'-P energy: -40.966
tors. eta vs tors. theta energy: -75.972
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -827.227879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.227879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.257585 (E_RNA)
where:
Base-Base interactions energy: -580.967
where: short stacking energy: -240.821
Base-Backbone interact. energy: 1.354
local terms energy: -250.643903
where:
bonds (distance) C4'-P energy: -38.689
bonds (distance) P-C4' energy: -49.213
flat angles C4'-P-C4' energy: -64.545
flat angles P-C4'-P energy: -36.858
tors. eta vs tors. theta energy: -61.339
Dist. restrs. and SS energy: 3.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -795.768538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.768538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.850151 (E_RNA)
where:
Base-Base interactions energy: -556.177
where: short stacking energy: -215.921
Base-Backbone interact. energy: -0.805
local terms energy: -241.868745
where:
bonds (distance) C4'-P energy: -41.245
bonds (distance) P-C4' energy: -56.394
flat angles C4'-P-C4' energy: -62.533
flat angles P-C4'-P energy: -45.184
tors. eta vs tors. theta energy: -36.513
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: 1, replica: 9
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1252.514305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.514305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.757415 (E_RNA)
where:
Base-Base interactions energy: -890.266
where: short stacking energy: -359.291
Base-Backbone interact. energy: 1.773
local terms energy: -364.263903
where:
bonds (distance) C4'-P energy: -66.673
bonds (distance) P-C4' energy: -62.836
flat angles C4'-P-C4' energy: -74.168
flat angles P-C4'-P energy: -54.051
tors. eta vs tors. theta energy: -106.535
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1202.111389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.111389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.589445 (E_RNA)
where:
Base-Base interactions energy: -847.510
where: short stacking energy: -349.843
Base-Backbone interact. energy: -1.181
local terms energy: -353.898235
where:
bonds (distance) C4'-P energy: -56.856
bonds (distance) P-C4' energy: -69.132
flat angles C4'-P-C4' energy: -78.106
flat angles P-C4'-P energy: -51.608
tors. eta vs tors. theta energy: -98.196
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1134.546265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.546265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.146065 (E_RNA)
where:
Base-Base interactions energy: -801.388
where: short stacking energy: -326.528
Base-Backbone interact. energy: -0.890
local terms energy: -332.868189
where:
bonds (distance) C4'-P energy: -60.728
bonds (distance) P-C4' energy: -63.644
flat angles C4'-P-C4' energy: -64.489
flat angles P-C4'-P energy: -51.170
tors. eta vs tors. theta energy: -92.837
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -1102.523487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.523487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.028369 (E_RNA)
where:
Base-Base interactions energy: -772.498
where: short stacking energy: -318.993
Base-Backbone interact. energy: 0.209
local terms energy: -330.739786
where:
bonds (distance) C4'-P energy: -58.828
bonds (distance) P-C4' energy: -69.316
flat angles C4'-P-C4' energy: -70.707
flat angles P-C4'-P energy: -48.870
tors. eta vs tors. theta energy: -83.020
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -1048.100736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.100736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.379371 (E_RNA)
where:
Base-Base interactions energy: -711.352
where: short stacking energy: -298.965
Base-Backbone interact. energy: -1.239
local terms energy: -335.788523
where:
bonds (distance) C4'-P energy: -57.601
bonds (distance) P-C4' energy: -59.950
flat angles C4'-P-C4' energy: -69.361
flat angles P-C4'-P energy: -55.197
tors. eta vs tors. theta energy: -93.680
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -990.771669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.771669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.133317 (E_RNA)
where:
Base-Base interactions energy: -692.124
where: short stacking energy: -269.645
Base-Backbone interact. energy: -2.915
local terms energy: -296.093931
where:
bonds (distance) C4'-P energy: -59.280
bonds (distance) P-C4' energy: -57.971
flat angles C4'-P-C4' energy: -67.665
flat angles P-C4'-P energy: -47.799
tors. eta vs tors. theta energy: -63.379
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -964.173368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.173368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.070601 (E_RNA)
where:
Base-Base interactions energy: -687.462
where: short stacking energy: -293.955
Base-Backbone interact. energy: -1.969
local terms energy: -275.639523
where:
bonds (distance) C4'-P energy: -46.186
bonds (distance) P-C4' energy: -52.317
flat angles C4'-P-C4' energy: -59.895
flat angles P-C4'-P energy: -48.442
tors. eta vs tors. theta energy: -68.801
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -875.914308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.914308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.899990 (E_RNA)
where:
Base-Base interactions energy: -599.202
where: short stacking energy: -240.338
Base-Backbone interact. energy: -0.570
local terms energy: -279.127713
where:
bonds (distance) C4'-P energy: -52.526
bonds (distance) P-C4' energy: -67.234
flat angles C4'-P-C4' energy: -52.635
flat angles P-C4'-P energy: -48.264
tors. eta vs tors. theta energy: -58.468
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: 9, replica: 6
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -893.605308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.605308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.543550 (E_RNA)
where:
Base-Base interactions energy: -620.819
where: short stacking energy: -258.602
Base-Backbone interact. energy: 0.980
local terms energy: -274.705026
where:
bonds (distance) C4'-P energy: -45.478
bonds (distance) P-C4' energy: -61.253
flat angles C4'-P-C4' energy: -63.660
flat angles P-C4'-P energy: -39.949
tors. eta vs tors. theta energy: -64.365
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -805.984303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.984303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.051192 (E_RNA)
where:
Base-Base interactions energy: -571.263
where: short stacking energy: -230.669
Base-Backbone interact. energy: 2.233
local terms energy: -238.020680
where:
bonds (distance) C4'-P energy: -39.838
bonds (distance) P-C4' energy: -56.894
flat angles C4'-P-C4' energy: -61.086
flat angles P-C4'-P energy: -34.526
tors. eta vs tors. theta energy: -45.677
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1221.934878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.934878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.406262 (E_RNA)
where:
Base-Base interactions energy: -852.791
where: short stacking energy: -349.006
Base-Backbone interact. energy: 0.165
local terms energy: -369.780109
where:
bonds (distance) C4'-P energy: -64.725
bonds (distance) P-C4' energy: -73.235
flat angles C4'-P-C4' energy: -78.814
flat angles P-C4'-P energy: -50.912
tors. eta vs tors. theta energy: -102.094
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1237.193131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.193131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.734850 (E_RNA)
where:
Base-Base interactions energy: -865.377
where: short stacking energy: -341.183
Base-Backbone interact. energy: -1.403
local terms energy: -370.954664
where:
bonds (distance) C4'-P energy: -61.859
bonds (distance) P-C4' energy: -70.431
flat angles C4'-P-C4' energy: -75.508
flat angles P-C4'-P energy: -58.558
tors. eta vs tors. theta energy: -104.599
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1169.853580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.853580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.431752 (E_RNA)
where:
Base-Base interactions energy: -806.980
where: short stacking energy: -325.893
Base-Backbone interact. energy: -0.992
local terms energy: -362.460221
where:
bonds (distance) C4'-P energy: -69.652
bonds (distance) P-C4' energy: -70.420
flat angles C4'-P-C4' energy: -75.235
flat angles P-C4'-P energy: -50.662
tors. eta vs tors. theta energy: -96.491
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -1088.706230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.706230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.134104 (E_RNA)
where:
Base-Base interactions energy: -776.597
where: short stacking energy: -313.431
Base-Backbone interact. energy: -0.058
local terms energy: -312.479541
where:
bonds (distance) C4'-P energy: -57.492
bonds (distance) P-C4' energy: -61.997
flat angles C4'-P-C4' energy: -57.926
flat angles P-C4'-P energy: -55.138
tors. eta vs tors. theta energy: -79.926
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -1048.990858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.990858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.163565 (E_RNA)
where:
Base-Base interactions energy: -733.538
where: short stacking energy: -313.692
Base-Backbone interact. energy: -1.300
local terms energy: -315.325800
where:
bonds (distance) C4'-P energy: -48.893
bonds (distance) P-C4' energy: -71.381
flat angles C4'-P-C4' energy: -57.227
flat angles P-C4'-P energy: -50.292
tors. eta vs tors. theta energy: -87.533
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -1012.377495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.377495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.898808 (E_RNA)
where:
Base-Base interactions energy: -708.930
where: short stacking energy: -304.817
Base-Backbone interact. energy: -0.571
local terms energy: -303.397746
where:
bonds (distance) C4'-P energy: -52.374
bonds (distance) P-C4' energy: -55.857
flat angles C4'-P-C4' energy: -67.720
flat angles P-C4'-P energy: -48.213
tors. eta vs tors. theta energy: -79.234
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -965.823295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.823295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.324065 (E_RNA)
where:
Base-Base interactions energy: -681.586
where: short stacking energy: -263.984
Base-Backbone interact. energy: -1.507
local terms energy: -283.230439
where:
bonds (distance) C4'-P energy: -43.025
bonds (distance) P-C4' energy: -64.758
flat angles C4'-P-C4' energy: -65.969
flat angles P-C4'-P energy: -44.457
tors. eta vs tors. theta energy: -65.022
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -877.162119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.162119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.329739 (E_RNA)
where:
Base-Base interactions energy: -599.208
where: short stacking energy: -244.836
Base-Backbone interact. energy: -2.050
local terms energy: -277.071764
where:
bonds (distance) C4'-P energy: -54.332
bonds (distance) P-C4' energy: -57.881
flat angles C4'-P-C4' energy: -56.302
flat angles P-C4'-P energy: -50.615
tors. eta vs tors. theta energy: -57.941
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -894.431686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.431686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.285941 (E_RNA)
where:
Base-Base interactions energy: -625.070
where: short stacking energy: -248.313
Base-Backbone interact. energy: -1.269
local terms energy: -268.946831
where:
bonds (distance) C4'-P energy: -53.137
bonds (distance) P-C4' energy: -50.053
flat angles C4'-P-C4' energy: -64.763
flat angles P-C4'-P energy: -34.465
tors. eta vs tors. theta energy: -66.529
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -796.956479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.956479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.006086 (E_RNA)
where:
Base-Base interactions energy: -534.670
where: short stacking energy: -216.573
Base-Backbone interact. energy: -1.065
local terms energy: -265.270887
where:
bonds (distance) C4'-P energy: -61.640
bonds (distance) P-C4' energy: -63.452
flat angles C4'-P-C4' energy: -47.108
flat angles P-C4'-P energy: -43.908
tors. eta vs tors. theta energy: -49.163
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: 1, replica: 10
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1234.137352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.137352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.438556 (E_RNA)
where:
Base-Base interactions energy: -856.674
where: short stacking energy: -350.940
Base-Backbone interact. energy: -1.191
local terms energy: -376.573362
where:
bonds (distance) C4'-P energy: -71.581
bonds (distance) P-C4' energy: -76.593
flat angles C4'-P-C4' energy: -75.395
flat angles P-C4'-P energy: -53.749
tors. eta vs tors. theta energy: -99.256
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1229.613932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.613932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.566405 (E_RNA)
where:
Base-Base interactions energy: -879.260
where: short stacking energy: -360.228
Base-Backbone interact. energy: -1.101
local terms energy: -350.205068
where:
bonds (distance) C4'-P energy: -60.070
bonds (distance) P-C4' energy: -69.606
flat angles C4'-P-C4' energy: -70.846
flat angles P-C4'-P energy: -50.443
tors. eta vs tors. theta energy: -99.240
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1165.221327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.221327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.075637 (E_RNA)
where:
Base-Base interactions energy: -825.711
where: short stacking energy: -329.715
Base-Backbone interact. energy: -1.412
local terms energy: -338.953066
where:
bonds (distance) C4'-P energy: -55.443
bonds (distance) P-C4' energy: -58.205
flat angles C4'-P-C4' energy: -75.062
flat angles P-C4'-P energy: -54.987
tors. eta vs tors. theta energy: -95.255
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1080.260755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.260755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.898414 (E_RNA)
where:
Base-Base interactions energy: -749.629
where: short stacking energy: -316.655
Base-Backbone interact. energy: -0.972
local terms energy: -330.297716
where:
bonds (distance) C4'-P energy: -64.746
bonds (distance) P-C4' energy: -58.820
flat angles C4'-P-C4' energy: -73.438
flat angles P-C4'-P energy: -49.656
tors. eta vs tors. theta energy: -83.638
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -1067.917309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.917309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.447171 (E_RNA)
where:
Base-Base interactions energy: -745.434
where: short stacking energy: -306.029
Base-Backbone interact. energy: -0.513
local terms energy: -322.500103
where:
bonds (distance) C4'-P energy: -50.507
bonds (distance) P-C4' energy: -68.568
flat angles C4'-P-C4' energy: -66.481
flat angles P-C4'-P energy: -50.104
tors. eta vs tors. theta energy: -86.840
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -983.714273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.714273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.478712 (E_RNA)
where:
Base-Base interactions energy: -684.815
where: short stacking energy: -284.795
Base-Backbone interact. energy: -1.781
local terms energy: -297.882931
where:
bonds (distance) C4'-P energy: -53.723
bonds (distance) P-C4' energy: -60.656
flat angles C4'-P-C4' energy: -66.149
flat angles P-C4'-P energy: -43.930
tors. eta vs tors. theta energy: -73.425
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -914.097950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.097950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.935330 (E_RNA)
where:
Base-Base interactions energy: -638.944
where: short stacking energy: -272.301
Base-Backbone interact. energy: 0.291
local terms energy: -278.055787
where:
bonds (distance) C4'-P energy: -55.771
bonds (distance) P-C4' energy: -52.779
flat angles C4'-P-C4' energy: -62.543
flat angles P-C4'-P energy: -38.300
tors. eta vs tors. theta energy: -68.662
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -928.950793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.950793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.032820 (E_RNA)
where:
Base-Base interactions energy: -639.496
where: short stacking energy: -262.428
Base-Backbone interact. energy: 1.921
local terms energy: -292.457568
where:
bonds (distance) C4'-P energy: -69.817
bonds (distance) P-C4' energy: -49.942
flat angles C4'-P-C4' energy: -61.947
flat angles P-C4'-P energy: -43.223
tors. eta vs tors. theta energy: -67.529
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -860.152763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.152763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.637947 (E_RNA)
where:
Base-Base interactions energy: -594.686
where: short stacking energy: -233.022
Base-Backbone interact. energy: -2.616
local terms energy: -265.336415
where:
bonds (distance) C4'-P energy: -51.536
bonds (distance) P-C4' energy: -55.189
flat angles C4'-P-C4' energy: -58.487
flat angles P-C4'-P energy: -41.544
tors. eta vs tors. theta energy: -58.581
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -761.983290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.983290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.867546 (E_RNA)
where:
Base-Base interactions energy: -549.796
where: short stacking energy: -217.105
Base-Backbone interact. energy: 1.203
local terms energy: -221.274072
where:
bonds (distance) C4'-P energy: -51.573
bonds (distance) P-C4' energy: -46.145
flat angles C4'-P-C4' energy: -57.500
flat angles P-C4'-P energy: -22.829
tors. eta vs tors. theta energy: -43.227
Dist. restrs. and SS energy: 7.884 (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: 9
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1226.654340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.654340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.857777 (E_RNA)
where:
Base-Base interactions energy: -856.936
where: short stacking energy: -348.925
Base-Backbone interact. energy: -1.436
local terms energy: -368.485903
where:
bonds (distance) C4'-P energy: -67.182
bonds (distance) P-C4' energy: -70.781
flat angles C4'-P-C4' energy: -75.842
flat angles P-C4'-P energy: -52.356
tors. eta vs tors. theta energy: -102.325
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1235.500265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.500265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.686501 (E_RNA)
where:
Base-Base interactions energy: -862.855
where: short stacking energy: -358.987
Base-Backbone interact. energy: -2.098
local terms energy: -371.733688
where:
bonds (distance) C4'-P energy: -70.824
bonds (distance) P-C4' energy: -74.469
flat angles C4'-P-C4' energy: -70.903
flat angles P-C4'-P energy: -53.161
tors. eta vs tors. theta energy: -102.378
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1153.964234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.964234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.558813 (E_RNA)
where:
Base-Base interactions energy: -823.037
where: short stacking energy: -334.769
Base-Backbone interact. energy: 0.425
local terms energy: -331.946520
where:
bonds (distance) C4'-P energy: -59.308
bonds (distance) P-C4' energy: -58.115
flat angles C4'-P-C4' energy: -73.940
flat angles P-C4'-P energy: -49.554
tors. eta vs tors. theta energy: -91.029
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1101.972139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.972139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.597306 (E_RNA)
where:
Base-Base interactions energy: -767.875
where: short stacking energy: -339.206
Base-Backbone interact. energy: -0.547
local terms energy: -334.174822
where:
bonds (distance) C4'-P energy: -58.866
bonds (distance) P-C4' energy: -62.616
flat angles C4'-P-C4' energy: -71.478
flat angles P-C4'-P energy: -41.656
tors. eta vs tors. theta energy: -99.559
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1060.693492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.693492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.166233 (E_RNA)
where:
Base-Base interactions energy: -725.781
where: short stacking energy: -296.799
Base-Backbone interact. energy: -1.113
local terms energy: -334.272825
where:
bonds (distance) C4'-P energy: -68.226
bonds (distance) P-C4' energy: -65.839
flat angles C4'-P-C4' energy: -67.487
flat angles P-C4'-P energy: -43.579
tors. eta vs tors. theta energy: -89.141
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -996.286126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.286126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.626704 (E_RNA)
where:
Base-Base interactions energy: -684.432
where: short stacking energy: -298.139
Base-Backbone interact. energy: -0.198
local terms energy: -311.996600
where:
bonds (distance) C4'-P energy: -60.545
bonds (distance) P-C4' energy: -59.398
flat angles C4'-P-C4' energy: -63.251
flat angles P-C4'-P energy: -52.845
tors. eta vs tors. theta energy: -75.957
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -936.584826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.584826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.198875 (E_RNA)
where:
Base-Base interactions energy: -638.643
where: short stacking energy: -277.722
Base-Backbone interact. energy: 1.511
local terms energy: -300.067087
where:
bonds (distance) C4'-P energy: -59.071
bonds (distance) P-C4' energy: -63.066
flat angles C4'-P-C4' energy: -59.740
flat angles P-C4'-P energy: -47.543
tors. eta vs tors. theta energy: -70.647
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -921.686709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.686709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.890917 (E_RNA)
where:
Base-Base interactions energy: -632.229
where: short stacking energy: -267.184
Base-Backbone interact. energy: -0.240
local terms energy: -290.421577
where:
bonds (distance) C4'-P energy: -49.418
bonds (distance) P-C4' energy: -58.113
flat angles C4'-P-C4' energy: -69.961
flat angles P-C4'-P energy: -46.369
tors. eta vs tors. theta energy: -66.560
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -828.326568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.326568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.410205 (E_RNA)
where:
Base-Base interactions energy: -556.305
where: short stacking energy: -227.668
Base-Backbone interact. energy: -1.399
local terms energy: -272.706735
where:
bonds (distance) C4'-P energy: -50.565
bonds (distance) P-C4' energy: -61.350
flat angles C4'-P-C4' energy: -64.000
flat angles P-C4'-P energy: -35.947
tors. eta vs tors. theta energy: -60.845
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -788.296745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.296745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.917785 (E_RNA)
where:
Base-Base interactions energy: -562.730
where: short stacking energy: -220.966
Base-Backbone interact. energy: -0.247
local terms energy: -231.941160
where:
bonds (distance) C4'-P energy: -41.049
bonds (distance) P-C4' energy: -51.652
flat angles C4'-P-C4' energy: -61.267
flat angles P-C4'-P energy: -29.693
tors. eta vs tors. theta energy: -48.281
Dist. restrs. and SS energy: 6.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1254.227506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.227506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.810542 (E_RNA)
where:
Base-Base interactions energy: -890.187
where: short stacking energy: -363.849
Base-Backbone interact. energy: -1.116
local terms energy: -363.507648
where:
bonds (distance) C4'-P energy: -64.842
bonds (distance) P-C4' energy: -65.636
flat angles C4'-P-C4' energy: -75.887
flat angles P-C4'-P energy: -51.400
tors. eta vs tors. theta energy: -105.743
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1213.633099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.633099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.152921 (E_RNA)
where:
Base-Base interactions energy: -858.232
where: short stacking energy: -344.828
Base-Backbone interact. energy: -0.258
local terms energy: -355.663585
where:
bonds (distance) C4'-P energy: -61.355
bonds (distance) P-C4' energy: -61.595
flat angles C4'-P-C4' energy: -79.199
flat angles P-C4'-P energy: -55.103
tors. eta vs tors. theta energy: -98.412
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1157.244130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.244130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.414041 (E_RNA)
where:
Base-Base interactions energy: -799.355
where: short stacking energy: -331.367
Base-Backbone interact. energy: -0.682
local terms energy: -357.376962
where:
bonds (distance) C4'-P energy: -63.919
bonds (distance) P-C4' energy: -68.192
flat angles C4'-P-C4' energy: -75.898
flat angles P-C4'-P energy: -54.554
tors. eta vs tors. theta energy: -94.814
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1062.999800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.999800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.496942 (E_RNA)
where:
Base-Base interactions energy: -727.032
where: short stacking energy: -306.403
Base-Backbone interact. energy: -1.942
local terms energy: -334.523013
where:
bonds (distance) C4'-P energy: -69.956
bonds (distance) P-C4' energy: -66.067
flat angles C4'-P-C4' energy: -71.902
flat angles P-C4'-P energy: -50.006
tors. eta vs tors. theta energy: -76.592
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1042.051088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.051088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.071439 (E_RNA)
where:
Base-Base interactions energy: -718.823
where: short stacking energy: -284.575
Base-Backbone interact. energy: -1.667
local terms energy: -322.581158
where:
bonds (distance) C4'-P energy: -65.608
bonds (distance) P-C4' energy: -62.275
flat angles C4'-P-C4' energy: -72.153
flat angles P-C4'-P energy: -46.924
tors. eta vs tors. theta energy: -75.620
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -979.623311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.623311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.828823 (E_RNA)
where:
Base-Base interactions energy: -664.399
where: short stacking energy: -290.675
Base-Backbone interact. energy: -2.547
local terms energy: -313.883701
where:
bonds (distance) C4'-P energy: -61.621
bonds (distance) P-C4' energy: -52.458
flat angles C4'-P-C4' energy: -75.641
flat angles P-C4'-P energy: -40.046
tors. eta vs tors. theta energy: -84.118
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -926.048880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.048880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.890535 (E_RNA)
where:
Base-Base interactions energy: -661.007
where: short stacking energy: -290.816
Base-Backbone interact. energy: -0.422
local terms energy: -267.461177
where:
bonds (distance) C4'-P energy: -45.097
bonds (distance) P-C4' energy: -55.059
flat angles C4'-P-C4' energy: -62.093
flat angles P-C4'-P energy: -29.292
tors. eta vs tors. theta energy: -75.920
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: 8, replica: 5
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -857.152738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.152738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.331322 (E_RNA)
where:
Base-Base interactions energy: -596.752
where: short stacking energy: -248.086
Base-Backbone interact. energy: 0.257
local terms energy: -263.836685
where:
bonds (distance) C4'-P energy: -52.832
bonds (distance) P-C4' energy: -62.267
flat angles C4'-P-C4' energy: -55.197
flat angles P-C4'-P energy: -35.243
tors. eta vs tors. theta energy: -58.298
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: 9, replica: 6
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -893.266300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.266300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.724065 (E_RNA)
where:
Base-Base interactions energy: -616.695
where: short stacking energy: -247.562
Base-Backbone interact. energy: -0.514
local terms energy: -277.514561
where:
bonds (distance) C4'-P energy: -60.074
bonds (distance) P-C4' energy: -59.378
flat angles C4'-P-C4' energy: -66.703
flat angles P-C4'-P energy: -32.713
tors. eta vs tors. theta energy: -58.646
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -811.911162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.911162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.954631 (E_RNA)
where:
Base-Base interactions energy: -559.570
where: short stacking energy: -228.117
Base-Backbone interact. energy: -1.964
local terms energy: -254.420873
where:
bonds (distance) C4'-P energy: -52.150
bonds (distance) P-C4' energy: -61.734
flat angles C4'-P-C4' energy: -54.971
flat angles P-C4'-P energy: -46.164
tors. eta vs tors. theta energy: -39.401
Dist. restrs. and SS energy: 4.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1239.755384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.755384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.291808 (E_RNA)
where:
Base-Base interactions energy: -869.476
where: short stacking energy: -365.457
Base-Backbone interact. energy: 0.543
local terms energy: -371.358889
where:
bonds (distance) C4'-P energy: -70.031
bonds (distance) P-C4' energy: -70.344
flat angles C4'-P-C4' energy: -75.519
flat angles P-C4'-P energy: -55.149
tors. eta vs tors. theta energy: -100.315
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1215.566074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.566074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.750872 (E_RNA)
where:
Base-Base interactions energy: -848.775
where: short stacking energy: -337.136
Base-Backbone interact. energy: -0.574
local terms energy: -366.401541
where:
bonds (distance) C4'-P energy: -73.966
bonds (distance) P-C4' energy: -64.018
flat angles C4'-P-C4' energy: -73.489
flat angles P-C4'-P energy: -53.387
tors. eta vs tors. theta energy: -101.541
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -1164.846773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.846773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.453790 (E_RNA)
where:
Base-Base interactions energy: -813.327
where: short stacking energy: -321.124
Base-Backbone interact. energy: -1.069
local terms energy: -351.057417
where:
bonds (distance) C4'-P energy: -65.258
bonds (distance) P-C4' energy: -72.366
flat angles C4'-P-C4' energy: -68.003
flat angles P-C4'-P energy: -53.751
tors. eta vs tors. theta energy: -91.680
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -1072.864083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.864083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.284281 (E_RNA)
where:
Base-Base interactions energy: -747.051
where: short stacking energy: -310.195
Base-Backbone interact. energy: -0.232
local terms energy: -326.001128
where:
bonds (distance) C4'-P energy: -63.195
bonds (distance) P-C4' energy: -56.842
flat angles C4'-P-C4' energy: -62.953
flat angles P-C4'-P energy: -55.637
tors. eta vs tors. theta energy: -87.374
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -1032.185985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.185985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.826339 (E_RNA)
where:
Base-Base interactions energy: -730.797
where: short stacking energy: -287.900
Base-Backbone interact. energy: -1.252
local terms energy: -300.777621
where:
bonds (distance) C4'-P energy: -56.609
bonds (distance) P-C4' energy: -69.022
flat angles C4'-P-C4' energy: -64.836
flat angles P-C4'-P energy: -41.094
tors. eta vs tors. theta energy: -69.217
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -976.150545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.150545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.605302 (E_RNA)
where:
Base-Base interactions energy: -660.274
where: short stacking energy: -295.152
Base-Backbone interact. energy: -1.039
local terms energy: -315.291503
where:
bonds (distance) C4'-P energy: -67.239
bonds (distance) P-C4' energy: -66.459
flat angles C4'-P-C4' energy: -60.352
flat angles P-C4'-P energy: -42.109
tors. eta vs tors. theta energy: -79.133
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -941.761943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.761943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.371594 (E_RNA)
where:
Base-Base interactions energy: -652.148
where: short stacking energy: -280.425
Base-Backbone interact. energy: 2.072
local terms energy: -293.295517
where:
bonds (distance) C4'-P energy: -50.637
bonds (distance) P-C4' energy: -51.203
flat angles C4'-P-C4' energy: -69.751
flat angles P-C4'-P energy: -42.216
tors. eta vs tors. theta energy: -79.489
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: 8, replica: 5
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -859.466191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.466191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.428641 (E_RNA)
where:
Base-Base interactions energy: -570.941
where: short stacking energy: -243.643
Base-Backbone interact. energy: 2.419
local terms energy: -292.906153
where:
bonds (distance) C4'-P energy: -57.065
bonds (distance) P-C4' energy: -64.726
flat angles C4'-P-C4' energy: -68.597
flat angles P-C4'-P energy: -39.791
tors. eta vs tors. theta energy: -62.728
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: 9, replica: 6
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -867.641840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.641840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.370158 (E_RNA)
where:
Base-Base interactions energy: -587.640
where: short stacking energy: -243.909
Base-Backbone interact. energy: -0.910
local terms energy: -279.820329
where:
bonds (distance) C4'-P energy: -54.325
bonds (distance) P-C4' energy: -58.308
flat angles C4'-P-C4' energy: -66.892
flat angles P-C4'-P energy: -39.180
tors. eta vs tors. theta energy: -61.115
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -819.166170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.166170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.435776 (E_RNA)
where:
Base-Base interactions energy: -590.445
where: short stacking energy: -229.533
Base-Backbone interact. energy: -2.430
local terms energy: -229.561123
where:
bonds (distance) C4'-P energy: -40.050
bonds (distance) P-C4' energy: -58.233
flat angles C4'-P-C4' energy: -46.338
flat angles P-C4'-P energy: -37.768
tors. eta vs tors. theta energy: -47.172
Dist. restrs. and SS energy: 3.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1246.214401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.214401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.377185 (E_RNA)
where:
Base-Base interactions energy: -874.368
where: short stacking energy: -365.535
Base-Backbone interact. energy: -0.941
local terms energy: -371.068173
where:
bonds (distance) C4'-P energy: -65.182
bonds (distance) P-C4' energy: -71.409
flat angles C4'-P-C4' energy: -76.875
flat angles P-C4'-P energy: -51.088
tors. eta vs tors. theta energy: -106.514
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1201.975099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.975099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.122880 (E_RNA)
where:
Base-Base interactions energy: -834.863
where: short stacking energy: -339.983
Base-Backbone interact. energy: -0.946
local terms energy: -367.314057
where:
bonds (distance) C4'-P energy: -65.680
bonds (distance) P-C4' energy: -72.782
flat angles C4'-P-C4' energy: -74.310
flat angles P-C4'-P energy: -50.644
tors. eta vs tors. theta energy: -103.898
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1161.654429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.654429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.003834 (E_RNA)
where:
Base-Base interactions energy: -814.938
where: short stacking energy: -336.940
Base-Backbone interact. energy: -1.483
local terms energy: -345.582456
where:
bonds (distance) C4'-P energy: -63.416
bonds (distance) P-C4' energy: -61.035
flat angles C4'-P-C4' energy: -74.296
flat angles P-C4'-P energy: -49.167
tors. eta vs tors. theta energy: -97.669
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -1054.477901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.477901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.001008 (E_RNA)
where:
Base-Base interactions energy: -725.755
where: short stacking energy: -292.375
Base-Backbone interact. energy: -2.173
local terms energy: -327.072395
where:
bonds (distance) C4'-P energy: -72.983
bonds (distance) P-C4' energy: -53.812
flat angles C4'-P-C4' energy: -73.128
flat angles P-C4'-P energy: -56.475
tors. eta vs tors. theta energy: -70.673
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -1070.099717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.099717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.560988 (E_RNA)
where:
Base-Base interactions energy: -733.365
where: short stacking energy: -313.923
Base-Backbone interact. energy: -0.151
local terms energy: -338.045379
where:
bonds (distance) C4'-P energy: -54.150
bonds (distance) P-C4' energy: -73.290
flat angles C4'-P-C4' energy: -76.010
flat angles P-C4'-P energy: -43.797
tors. eta vs tors. theta energy: -90.798
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -960.976117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.976117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.086813 (E_RNA)
where:
Base-Base interactions energy: -667.311
where: short stacking energy: -274.010
Base-Backbone interact. energy: 1.056
local terms energy: -295.831671
where:
bonds (distance) C4'-P energy: -51.918
bonds (distance) P-C4' energy: -54.075
flat angles C4'-P-C4' energy: -69.221
flat angles P-C4'-P energy: -51.443
tors. eta vs tors. theta energy: -69.175
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -938.808419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.808419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.194314 (E_RNA)
where:
Base-Base interactions energy: -648.069
where: short stacking energy: -281.816
Base-Backbone interact. energy: -1.201
local terms energy: -293.924523
where:
bonds (distance) C4'-P energy: -60.565
bonds (distance) P-C4' energy: -58.286
flat angles C4'-P-C4' energy: -67.773
flat angles P-C4'-P energy: -28.723
tors. eta vs tors. theta energy: -78.577
Dist. restrs. and SS energy: 4.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -913.250914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.250914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.892458 (E_RNA)
where:
Base-Base interactions energy: -607.166
where: short stacking energy: -239.035
Base-Backbone interact. energy: -0.615
local terms energy: -306.111674
where:
bonds (distance) C4'-P energy: -61.656
bonds (distance) P-C4' energy: -59.648
flat angles C4'-P-C4' energy: -63.507
flat angles P-C4'-P energy: -45.437
tors. eta vs tors. theta energy: -75.863
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -826.714012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.714012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.932931 (E_RNA)
where:
Base-Base interactions energy: -586.495
where: short stacking energy: -232.208
Base-Backbone interact. energy: 3.918
local terms energy: -248.355403
where:
bonds (distance) C4'-P energy: -49.537
bonds (distance) P-C4' energy: -46.452
flat angles C4'-P-C4' energy: -55.802
flat angles P-C4'-P energy: -40.602
tors. eta vs tors. theta energy: -55.962
Dist. restrs. and SS energy: 4.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -847.116081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.116081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.692943 (E_RNA)
where:
Base-Base interactions energy: -599.396
where: short stacking energy: -256.144
Base-Backbone interact. energy: 0.075
local terms energy: -253.371404
where:
bonds (distance) C4'-P energy: -48.575
bonds (distance) P-C4' energy: -57.479
flat angles C4'-P-C4' energy: -54.296
flat angles P-C4'-P energy: -32.975
tors. eta vs tors. theta energy: -60.046
Dist. restrs. and SS energy: 5.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1254.831340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.831340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.207572 (E_RNA)
where:
Base-Base interactions energy: -869.562
where: short stacking energy: -354.740
Base-Backbone interact. energy: -0.183
local terms energy: -385.462801
where:
bonds (distance) C4'-P energy: -65.970
bonds (distance) P-C4' energy: -77.239
flat angles C4'-P-C4' energy: -82.386
flat angles P-C4'-P energy: -58.642
tors. eta vs tors. theta energy: -101.226
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1193.646133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.646133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.193497 (E_RNA)
where:
Base-Base interactions energy: -827.701
where: short stacking energy: -339.681
Base-Backbone interact. energy: -0.973
local terms energy: -365.519114
where:
bonds (distance) C4'-P energy: -71.456
bonds (distance) P-C4' energy: -75.458
flat angles C4'-P-C4' energy: -71.984
flat angles P-C4'-P energy: -50.722
tors. eta vs tors. theta energy: -95.901
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1153.836635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.836635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.604863 (E_RNA)
where:
Base-Base interactions energy: -818.875
where: short stacking energy: -340.841
Base-Backbone interact. energy: -2.348
local terms energy: -333.381770
where:
bonds (distance) C4'-P energy: -55.978
bonds (distance) P-C4' energy: -66.012
flat angles C4'-P-C4' energy: -67.722
flat angles P-C4'-P energy: -55.260
tors. eta vs tors. theta energy: -88.411
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -1092.118441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.118441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.713555 (E_RNA)
where:
Base-Base interactions energy: -766.703
where: short stacking energy: -328.814
Base-Backbone interact. energy: -0.744
local terms energy: -327.266808
where:
bonds (distance) C4'-P energy: -59.635
bonds (distance) P-C4' energy: -66.537
flat angles C4'-P-C4' energy: -81.550
flat angles P-C4'-P energy: -34.108
tors. eta vs tors. theta energy: -85.437
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: 2
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -1054.624646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.624646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.860166 (E_RNA)
where:
Base-Base interactions energy: -736.033
where: short stacking energy: -301.984
Base-Backbone interact. energy: 0.289
local terms energy: -321.115769
where:
bonds (distance) C4'-P energy: -66.231
bonds (distance) P-C4' energy: -53.715
flat angles C4'-P-C4' energy: -64.964
flat angles P-C4'-P energy: -52.672
tors. eta vs tors. theta energy: -83.534
Dist. restrs. and SS energy: 2.236 (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: 8
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -977.669158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.669158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.825798 (E_RNA)
where:
Base-Base interactions energy: -663.548
where: short stacking energy: -288.611
Base-Backbone interact. energy: -2.088
local terms energy: -313.189949
where:
bonds (distance) C4'-P energy: -61.991
bonds (distance) P-C4' energy: -59.450
flat angles C4'-P-C4' energy: -60.467
flat angles P-C4'-P energy: -53.303
tors. eta vs tors. theta energy: -77.980
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -948.497499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.497499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.536877 (E_RNA)
where:
Base-Base interactions energy: -656.628
where: short stacking energy: -274.906
Base-Backbone interact. energy: -1.269
local terms energy: -294.639713
where:
bonds (distance) C4'-P energy: -64.288
bonds (distance) P-C4' energy: -49.112
flat angles C4'-P-C4' energy: -74.092
flat angles P-C4'-P energy: -38.300
tors. eta vs tors. theta energy: -68.847
Dist. restrs. and SS energy: 4.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -899.248371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.248371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.282129 (E_RNA)
where:
Base-Base interactions energy: -607.775
where: short stacking energy: -257.009
Base-Backbone interact. energy: 0.230
local terms energy: -297.066704
where:
bonds (distance) C4'-P energy: -62.436
bonds (distance) P-C4' energy: -62.503
flat angles C4'-P-C4' energy: -67.750
flat angles P-C4'-P energy: -41.662
tors. eta vs tors. theta energy: -62.715
Dist. restrs. and SS energy: 5.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -812.798117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.798117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.263000 (E_RNA)
where:
Base-Base interactions energy: -542.968
where: short stacking energy: -216.480
Base-Backbone interact. energy: -1.381
local terms energy: -271.913962
where:
bonds (distance) C4'-P energy: -53.588
bonds (distance) P-C4' energy: -66.219
flat angles C4'-P-C4' energy: -57.625
flat angles P-C4'-P energy: -39.790
tors. eta vs tors. theta energy: -54.692
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: 10, replica: 3
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -814.771401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.771401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.548543 (E_RNA)
where:
Base-Base interactions energy: -567.573
where: short stacking energy: -224.755
Base-Backbone interact. energy: 4.467
local terms energy: -254.442030
where:
bonds (distance) C4'-P energy: -36.850
bonds (distance) P-C4' energy: -60.262
flat angles C4'-P-C4' energy: -66.577
flat angles P-C4'-P energy: -35.364
tors. eta vs tors. theta energy: -55.389
Dist. restrs. and SS energy: 2.777 (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: 10
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1250.360318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.360318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.860922 (E_RNA)
where:
Base-Base interactions energy: -870.805
where: short stacking energy: -353.915
Base-Backbone interact. energy: -2.514
local terms energy: -377.541750
where:
bonds (distance) C4'-P energy: -73.138
bonds (distance) P-C4' energy: -66.126
flat angles C4'-P-C4' energy: -78.701
flat angles P-C4'-P energy: -55.046
tors. eta vs tors. theta energy: -104.530
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1188.075740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.075740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.413654 (E_RNA)
where:
Base-Base interactions energy: -835.167
where: short stacking energy: -334.775
Base-Backbone interact. energy: -1.773
local terms energy: -351.473190
where:
bonds (distance) C4'-P energy: -64.998
bonds (distance) P-C4' energy: -63.917
flat angles C4'-P-C4' energy: -70.399
flat angles P-C4'-P energy: -56.629
tors. eta vs tors. theta energy: -95.530
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1147.050034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.050034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.533371 (E_RNA)
where:
Base-Base interactions energy: -791.991
where: short stacking energy: -317.030
Base-Backbone interact. energy: -1.410
local terms energy: -354.132506
where:
bonds (distance) C4'-P energy: -65.633
bonds (distance) P-C4' energy: -68.009
flat angles C4'-P-C4' energy: -75.961
flat angles P-C4'-P energy: -55.006
tors. eta vs tors. theta energy: -89.523
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1084.802056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.802056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.648049 (E_RNA)
where:
Base-Base interactions energy: -752.630
where: short stacking energy: -298.858
Base-Backbone interact. energy: -2.052
local terms energy: -333.965521
where:
bonds (distance) C4'-P energy: -58.747
bonds (distance) P-C4' energy: -61.031
flat angles C4'-P-C4' energy: -71.631
flat angles P-C4'-P energy: -51.065
tors. eta vs tors. theta energy: -91.492
Dist. restrs. and SS energy: 3.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -1047.952882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.952882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.101064 (E_RNA)
where:
Base-Base interactions energy: -715.163
where: short stacking energy: -308.792
Base-Backbone interact. energy: -0.343
local terms energy: -333.594519
where:
bonds (distance) C4'-P energy: -62.163
bonds (distance) P-C4' energy: -71.736
flat angles C4'-P-C4' energy: -68.812
flat angles P-C4'-P energy: -47.318
tors. eta vs tors. theta energy: -83.565
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -954.216872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.216872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.543673 (E_RNA)
where:
Base-Base interactions energy: -655.207
where: short stacking energy: -282.316
Base-Backbone interact. energy: -0.639
local terms energy: -299.697424
where:
bonds (distance) C4'-P energy: -58.056
bonds (distance) P-C4' energy: -60.194
flat angles C4'-P-C4' energy: -68.647
flat angles P-C4'-P energy: -37.246
tors. eta vs tors. theta energy: -75.555
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -913.417057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.417057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.008865 (E_RNA)
where:
Base-Base interactions energy: -629.340
where: short stacking energy: -255.203
Base-Backbone interact. energy: 1.386
local terms energy: -289.054379
where:
bonds (distance) C4'-P energy: -65.887
bonds (distance) P-C4' energy: -43.681
flat angles C4'-P-C4' energy: -67.593
flat angles P-C4'-P energy: -50.205
tors. eta vs tors. theta energy: -61.689
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: 8, replica: 6
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -886.775471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.775471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.479243 (E_RNA)
where:
Base-Base interactions energy: -611.682
where: short stacking energy: -247.342
Base-Backbone interact. energy: -1.422
local terms energy: -274.970376
where:
bonds (distance) C4'-P energy: -58.515
bonds (distance) P-C4' energy: -52.015
flat angles C4'-P-C4' energy: -62.324
flat angles P-C4'-P energy: -26.056
tors. eta vs tors. theta energy: -76.061
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -830.360790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.360790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.020293 (E_RNA)
where:
Base-Base interactions energy: -584.993
where: short stacking energy: -245.788
Base-Backbone interact. energy: 1.913
local terms energy: -250.940018
where:
bonds (distance) C4'-P energy: -44.279
bonds (distance) P-C4' energy: -51.726
flat angles C4'-P-C4' energy: -56.836
flat angles P-C4'-P energy: -41.039
tors. eta vs tors. theta energy: -57.060
Dist. restrs. and SS energy: 3.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -811.540159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.540159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.686437 (E_RNA)
where:
Base-Base interactions energy: -576.736
where: short stacking energy: -220.315
Base-Backbone interact. energy: 0.638
local terms energy: -240.587981
where:
bonds (distance) C4'-P energy: -42.182
bonds (distance) P-C4' energy: -50.993
flat angles C4'-P-C4' energy: -58.667
flat angles P-C4'-P energy: -42.433
tors. eta vs tors. theta energy: -46.314
Dist. restrs. and SS energy: 5.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1231.819910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.819910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.044288 (E_RNA)
where:
Base-Base interactions energy: -868.384
where: short stacking energy: -347.631
Base-Backbone interact. energy: 1.298
local terms energy: -364.959021
where:
bonds (distance) C4'-P energy: -62.975
bonds (distance) P-C4' energy: -66.738
flat angles C4'-P-C4' energy: -81.904
flat angles P-C4'-P energy: -56.120
tors. eta vs tors. theta energy: -97.222
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1221.379619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.379619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.527708 (E_RNA)
where:
Base-Base interactions energy: -861.106
where: short stacking energy: -344.424
Base-Backbone interact. energy: -1.031
local terms energy: -359.390018
where:
bonds (distance) C4'-P energy: -68.297
bonds (distance) P-C4' energy: -68.661
flat angles C4'-P-C4' energy: -73.285
flat angles P-C4'-P energy: -44.974
tors. eta vs tors. theta energy: -104.173
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -1167.685526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.685526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.140024 (E_RNA)
where:
Base-Base interactions energy: -799.671
where: short stacking energy: -331.479
Base-Backbone interact. energy: -1.309
local terms energy: -368.159330
where:
bonds (distance) C4'-P energy: -63.687
bonds (distance) P-C4' energy: -61.992
flat angles C4'-P-C4' energy: -79.531
flat angles P-C4'-P energy: -62.297
tors. eta vs tors. theta energy: -100.652
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: 4, replica: 7
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1067.467128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.467128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.878708 (E_RNA)
where:
Base-Base interactions energy: -758.243
where: short stacking energy: -323.190
Base-Backbone interact. energy: -2.464
local terms energy: -310.171949
where:
bonds (distance) C4'-P energy: -59.241
bonds (distance) P-C4' energy: -52.428
flat angles C4'-P-C4' energy: -65.227
flat angles P-C4'-P energy: -42.718
tors. eta vs tors. theta energy: -90.558
Dist. restrs. and SS energy: 3.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -1032.072332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.072332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.143708 (E_RNA)
where:
Base-Base interactions energy: -704.312
where: short stacking energy: -295.418
Base-Backbone interact. energy: -0.670
local terms energy: -328.162107
where:
bonds (distance) C4'-P energy: -67.222
bonds (distance) P-C4' energy: -60.894
flat angles C4'-P-C4' energy: -61.101
flat angles P-C4'-P energy: -50.221
tors. eta vs tors. theta energy: -88.724
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -1015.522611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.522611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.749483 (E_RNA)
where:
Base-Base interactions energy: -719.467
where: short stacking energy: -287.642
Base-Backbone interact. energy: -0.792
local terms energy: -296.490913
where:
bonds (distance) C4'-P energy: -56.773
bonds (distance) P-C4' energy: -52.314
flat angles C4'-P-C4' energy: -65.565
flat angles P-C4'-P energy: -47.028
tors. eta vs tors. theta energy: -74.811
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -920.194821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.194821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.925717 (E_RNA)
where:
Base-Base interactions energy: -632.561
where: short stacking energy: -262.531
Base-Backbone interact. energy: -0.866
local terms energy: -287.498524
where:
bonds (distance) C4'-P energy: -61.215
bonds (distance) P-C4' energy: -56.130
flat angles C4'-P-C4' energy: -65.525
flat angles P-C4'-P energy: -42.408
tors. eta vs tors. theta energy: -62.221
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -905.099167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.099167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.089015 (E_RNA)
where:
Base-Base interactions energy: -637.799
where: short stacking energy: -271.457
Base-Backbone interact. energy: -2.098
local terms energy: -267.192333
where:
bonds (distance) C4'-P energy: -51.209
bonds (distance) P-C4' energy: -55.984
flat angles C4'-P-C4' energy: -66.073
flat angles P-C4'-P energy: -35.081
tors. eta vs tors. theta energy: -58.846
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -846.090066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.090066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.992592 (E_RNA)
where:
Base-Base interactions energy: -590.586
where: short stacking energy: -233.843
Base-Backbone interact. energy: -1.357
local terms energy: -255.050024
where:
bonds (distance) C4'-P energy: -48.315
bonds (distance) P-C4' energy: -63.625
flat angles C4'-P-C4' energy: -50.670
flat angles P-C4'-P energy: -37.161
tors. eta vs tors. theta energy: -55.279
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -770.975205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.975205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.469191 (E_RNA)
where:
Base-Base interactions energy: -536.669
where: short stacking energy: -221.504
Base-Backbone interact. energy: -1.363
local terms energy: -238.437840
where:
bonds (distance) C4'-P energy: -50.565
bonds (distance) P-C4' energy: -45.097
flat angles C4'-P-C4' energy: -60.484
flat angles P-C4'-P energy: -34.324
tors. eta vs tors. theta energy: -47.968
Dist. restrs. and SS energy: 5.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1227.875712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.875712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.049500 (E_RNA)
where:
Base-Base interactions energy: -877.731
where: short stacking energy: -362.006
Base-Backbone interact. energy: 2.245
local terms energy: -352.563773
where:
bonds (distance) C4'-P energy: -64.734
bonds (distance) P-C4' energy: -72.945
flat angles C4'-P-C4' energy: -77.295
flat angles P-C4'-P energy: -41.892
tors. eta vs tors. theta energy: -95.697
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1206.620117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.620117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.248070 (E_RNA)
where:
Base-Base interactions energy: -860.088
where: short stacking energy: -350.698
Base-Backbone interact. energy: -0.516
local terms energy: -346.644594
where:
bonds (distance) C4'-P energy: -61.288
bonds (distance) P-C4' energy: -64.535
flat angles C4'-P-C4' energy: -75.300
flat angles P-C4'-P energy: -45.603
tors. eta vs tors. theta energy: -99.918
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1159.726583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.726583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.364187 (E_RNA)
where:
Base-Base interactions energy: -808.753
where: short stacking energy: -331.935
Base-Backbone interact. energy: -0.987
local terms energy: -350.624384
where:
bonds (distance) C4'-P energy: -60.541
bonds (distance) P-C4' energy: -66.099
flat angles C4'-P-C4' energy: -70.669
flat angles P-C4'-P energy: -59.154
tors. eta vs tors. theta energy: -94.161
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1092.792083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.792083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.010648 (E_RNA)
where:
Base-Base interactions energy: -745.750
where: short stacking energy: -310.998
Base-Backbone interact. energy: -1.697
local terms energy: -347.564439
where:
bonds (distance) C4'-P energy: -67.008
bonds (distance) P-C4' energy: -70.749
flat angles C4'-P-C4' energy: -71.021
flat angles P-C4'-P energy: -45.468
tors. eta vs tors. theta energy: -93.318
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: 8
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -993.753618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.753618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.366025 (E_RNA)
where:
Base-Base interactions energy: -691.657
where: short stacking energy: -291.001
Base-Backbone interact. energy: 0.931
local terms energy: -303.640012
where:
bonds (distance) C4'-P energy: -52.352
bonds (distance) P-C4' energy: -67.481
flat angles C4'-P-C4' energy: -68.698
flat angles P-C4'-P energy: -40.414
tors. eta vs tors. theta energy: -74.696
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -1024.519483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.519483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.683609 (E_RNA)
where:
Base-Base interactions energy: -696.343
where: short stacking energy: -296.754
Base-Backbone interact. energy: -1.020
local terms energy: -328.320806
where:
bonds (distance) C4'-P energy: -58.393
bonds (distance) P-C4' energy: -63.359
flat angles C4'-P-C4' energy: -66.912
flat angles P-C4'-P energy: -48.371
tors. eta vs tors. theta energy: -91.286
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -913.935273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.935273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.235174 (E_RNA)
where:
Base-Base interactions energy: -638.072
where: short stacking energy: -249.378
Base-Backbone interact. energy: -0.365
local terms energy: -278.797861
where:
bonds (distance) C4'-P energy: -56.390
bonds (distance) P-C4' energy: -59.234
flat angles C4'-P-C4' energy: -68.038
flat angles P-C4'-P energy: -40.664
tors. eta vs tors. theta energy: -54.471
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: 8, replica: 1
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -904.509411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.509411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.440492 (E_RNA)
where:
Base-Base interactions energy: -633.009
where: short stacking energy: -278.051
Base-Backbone interact. energy: 1.162
local terms energy: -273.593870
where:
bonds (distance) C4'-P energy: -55.764
bonds (distance) P-C4' energy: -54.534
flat angles C4'-P-C4' energy: -63.558
flat angles P-C4'-P energy: -36.870
tors. eta vs tors. theta energy: -62.869
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -885.198059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.198059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.114653 (E_RNA)
where:
Base-Base interactions energy: -611.869
where: short stacking energy: -263.656
Base-Backbone interact. energy: -0.024
local terms energy: -275.221885
where:
bonds (distance) C4'-P energy: -47.331
bonds (distance) P-C4' energy: -48.843
flat angles C4'-P-C4' energy: -69.894
flat angles P-C4'-P energy: -49.102
tors. eta vs tors. theta energy: -60.052
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: 10, replica: 5
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -778.134430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.134430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.609476 (E_RNA)
where:
Base-Base interactions energy: -529.956
where: short stacking energy: -218.375
Base-Backbone interact. energy: -1.258
local terms energy: -252.396316
where:
bonds (distance) C4'-P energy: -68.496
bonds (distance) P-C4' energy: -51.946
flat angles C4'-P-C4' energy: -52.475
flat angles P-C4'-P energy: -29.012
tors. eta vs tors. theta energy: -50.468
Dist. restrs. and SS energy: 5.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1224.389919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.389919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.736126 (E_RNA)
where:
Base-Base interactions energy: -859.565
where: short stacking energy: -357.444
Base-Backbone interact. energy: 0.447
local terms energy: -365.618995
where:
bonds (distance) C4'-P energy: -67.556
bonds (distance) P-C4' energy: -66.455
flat angles C4'-P-C4' energy: -81.115
flat angles P-C4'-P energy: -53.600
tors. eta vs tors. theta energy: -96.892
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1188.079916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.079916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.378552 (E_RNA)
where:
Base-Base interactions energy: -847.463
where: short stacking energy: -347.013
Base-Backbone interact. energy: -0.708
local terms energy: -340.208134
where:
bonds (distance) C4'-P energy: -60.471
bonds (distance) P-C4' energy: -58.607
flat angles C4'-P-C4' energy: -79.369
flat angles P-C4'-P energy: -51.423
tors. eta vs tors. theta energy: -90.338
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1166.145323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.145323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.197077 (E_RNA)
where:
Base-Base interactions energy: -821.422
where: short stacking energy: -328.002
Base-Backbone interact. energy: -1.120
local terms energy: -344.654657
where:
bonds (distance) C4'-P energy: -56.411
bonds (distance) P-C4' energy: -58.663
flat angles C4'-P-C4' energy: -77.543
flat angles P-C4'-P energy: -55.588
tors. eta vs tors. theta energy: -96.449
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1074.740592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.740592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.497269 (E_RNA)
where:
Base-Base interactions energy: -749.806
where: short stacking energy: -306.741
Base-Backbone interact. energy: -1.387
local terms energy: -327.304035
where:
bonds (distance) C4'-P energy: -46.756
bonds (distance) P-C4' energy: -72.302
flat angles C4'-P-C4' energy: -69.312
flat angles P-C4'-P energy: -48.434
tors. eta vs tors. theta energy: -90.499
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -1037.314451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.314451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.755958 (E_RNA)
where:
Base-Base interactions energy: -713.432
where: short stacking energy: -311.629
Base-Backbone interact. energy: -0.718
local terms energy: -323.605279
where:
bonds (distance) C4'-P energy: -57.125
bonds (distance) P-C4' energy: -64.207
flat angles C4'-P-C4' energy: -71.046
flat angles P-C4'-P energy: -46.373
tors. eta vs tors. theta energy: -84.854
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -961.559570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.559570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.006440 (E_RNA)
where:
Base-Base interactions energy: -680.437
where: short stacking energy: -284.134
Base-Backbone interact. energy: -1.306
local terms energy: -280.263263
where:
bonds (distance) C4'-P energy: -51.815
bonds (distance) P-C4' energy: -59.150
flat angles C4'-P-C4' energy: -65.567
flat angles P-C4'-P energy: -39.540
tors. eta vs tors. theta energy: -64.191
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -958.517203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.517203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.431685 (E_RNA)
where:
Base-Base interactions energy: -676.625
where: short stacking energy: -270.884
Base-Backbone interact. energy: -0.693
local terms energy: -284.114137
where:
bonds (distance) C4'-P energy: -45.991
bonds (distance) P-C4' energy: -67.004
flat angles C4'-P-C4' energy: -70.463
flat angles P-C4'-P energy: -32.710
tors. eta vs tors. theta energy: -67.946
Dist. restrs. and SS energy: 2.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -888.036332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.036332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.403697 (E_RNA)
where:
Base-Base interactions energy: -621.010
where: short stacking energy: -252.927
Base-Backbone interact. energy: -1.367
local terms energy: -268.026738
where:
bonds (distance) C4'-P energy: -60.284
bonds (distance) P-C4' energy: -56.407
flat angles C4'-P-C4' energy: -45.970
flat angles P-C4'-P energy: -44.716
tors. eta vs tors. theta energy: -60.650
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: 9, replica: 3
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -870.966557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.966557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.305656 (E_RNA)
where:
Base-Base interactions energy: -608.117
where: short stacking energy: -251.563
Base-Backbone interact. energy: -1.607
local terms energy: -263.582339
where:
bonds (distance) C4'-P energy: -54.732
bonds (distance) P-C4' energy: -49.042
flat angles C4'-P-C4' energy: -66.239
flat angles P-C4'-P energy: -34.055
tors. eta vs tors. theta energy: -59.515
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -793.854469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.854469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.287989 (E_RNA)
where:
Base-Base interactions energy: -541.884
where: short stacking energy: -227.090
Base-Backbone interact. energy: 0.677
local terms energy: -255.081538
where:
bonds (distance) C4'-P energy: -46.242
bonds (distance) P-C4' energy: -54.573
flat angles C4'-P-C4' energy: -63.610
flat angles P-C4'-P energy: -37.451
tors. eta vs tors. theta energy: -53.206
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: 1, replica: 10
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1238.327354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.327354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.971030 (E_RNA)
where:
Base-Base interactions energy: -865.879
where: short stacking energy: -351.985
Base-Backbone interact. energy: 2.194
local terms energy: -375.285843
where:
bonds (distance) C4'-P energy: -64.765
bonds (distance) P-C4' energy: -67.850
flat angles C4'-P-C4' energy: -84.329
flat angles P-C4'-P energy: -53.882
tors. eta vs tors. theta energy: -104.459
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1215.391804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.391804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.977793 (E_RNA)
where:
Base-Base interactions energy: -861.669
where: short stacking energy: -347.144
Base-Backbone interact. energy: -0.621
local terms energy: -353.687671
where:
bonds (distance) C4'-P energy: -61.634
bonds (distance) P-C4' energy: -58.737
flat angles C4'-P-C4' energy: -78.779
flat angles P-C4'-P energy: -53.138
tors. eta vs tors. theta energy: -101.400
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1170.986988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.986988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.929478 (E_RNA)
where:
Base-Base interactions energy: -818.958
where: short stacking energy: -349.440
Base-Backbone interact. energy: -2.399
local terms energy: -350.572936
where:
bonds (distance) C4'-P energy: -65.854
bonds (distance) P-C4' energy: -65.935
flat angles C4'-P-C4' energy: -67.804
flat angles P-C4'-P energy: -54.324
tors. eta vs tors. theta energy: -96.656
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1094.276032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.276032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.823781 (E_RNA)
where:
Base-Base interactions energy: -756.041
where: short stacking energy: -329.440
Base-Backbone interact. energy: -1.054
local terms energy: -337.728852
where:
bonds (distance) C4'-P energy: -63.908
bonds (distance) P-C4' energy: -61.471
flat angles C4'-P-C4' energy: -72.813
flat angles P-C4'-P energy: -48.683
tors. eta vs tors. theta energy: -90.853
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -1069.969789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.969789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.654521 (E_RNA)
where:
Base-Base interactions energy: -755.828
where: short stacking energy: -302.199
Base-Backbone interact. energy: 1.111
local terms energy: -316.936889
where:
bonds (distance) C4'-P energy: -70.000
bonds (distance) P-C4' energy: -71.749
flat angles C4'-P-C4' energy: -65.310
flat angles P-C4'-P energy: -33.844
tors. eta vs tors. theta energy: -76.034
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -1011.764934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.764934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.232616 (E_RNA)
where:
Base-Base interactions energy: -711.198
where: short stacking energy: -298.622
Base-Backbone interact. energy: 2.526
local terms energy: -303.560217
where:
bonds (distance) C4'-P energy: -67.977
bonds (distance) P-C4' energy: -62.575
flat angles C4'-P-C4' energy: -66.336
flat angles P-C4'-P energy: -30.441
tors. eta vs tors. theta energy: -76.231
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -938.914075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.914075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.521683 (E_RNA)
where:
Base-Base interactions energy: -644.020
where: short stacking energy: -251.157
Base-Backbone interact. energy: -2.552
local terms energy: -292.949472
where:
bonds (distance) C4'-P energy: -62.114
bonds (distance) P-C4' energy: -58.599
flat angles C4'-P-C4' energy: -63.403
flat angles P-C4'-P energy: -43.379
tors. eta vs tors. theta energy: -65.454
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -849.345972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.345972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.113247 (E_RNA)
where:
Base-Base interactions energy: -580.772
where: short stacking energy: -239.459
Base-Backbone interact. energy: 1.739
local terms energy: -281.080419
where:
bonds (distance) C4'-P energy: -58.604
bonds (distance) P-C4' energy: -62.118
flat angles C4'-P-C4' energy: -58.712
flat angles P-C4'-P energy: -46.170
tors. eta vs tors. theta energy: -55.477
Dist. restrs. and SS energy: 10.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -885.370268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.370268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.422854 (E_RNA)
where:
Base-Base interactions energy: -627.705
where: short stacking energy: -264.656
Base-Backbone interact. energy: -0.952
local terms energy: -257.766298
where:
bonds (distance) C4'-P energy: -47.892
bonds (distance) P-C4' energy: -52.981
flat angles C4'-P-C4' energy: -66.978
flat angles P-C4'-P energy: -29.971
tors. eta vs tors. theta energy: -59.945
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -818.759291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.759291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.706850 (E_RNA)
where:
Base-Base interactions energy: -576.774
where: short stacking energy: -243.897
Base-Backbone interact. energy: 0.551
local terms energy: -243.484032
where:
bonds (distance) C4'-P energy: -34.140
bonds (distance) P-C4' energy: -54.565
flat angles C4'-P-C4' energy: -63.639
flat angles P-C4'-P energy: -32.097
tors. eta vs tors. theta energy: -59.042
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1243.206315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.206315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.866190 (E_RNA)
where:
Base-Base interactions energy: -879.602
where: short stacking energy: -348.824
Base-Backbone interact. energy: -0.613
local terms energy: -363.651045
where:
bonds (distance) C4'-P energy: -61.904
bonds (distance) P-C4' energy: -62.521
flat angles C4'-P-C4' energy: -82.045
flat angles P-C4'-P energy: -57.233
tors. eta vs tors. theta energy: -99.947
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1207.796649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.796649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.929776 (E_RNA)
where:
Base-Base interactions energy: -848.679
where: short stacking energy: -333.718
Base-Backbone interact. energy: 0.108
local terms energy: -360.358097
where:
bonds (distance) C4'-P energy: -67.300
bonds (distance) P-C4' energy: -68.827
flat angles C4'-P-C4' energy: -77.069
flat angles P-C4'-P energy: -49.186
tors. eta vs tors. theta energy: -97.977
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: 3, replica: 4
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1181.538133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.538133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.038799 (E_RNA)
where:
Base-Base interactions energy: -821.588
where: short stacking energy: -342.108
Base-Backbone interact. energy: -0.288
local terms energy: -360.162829
where:
bonds (distance) C4'-P energy: -59.244
bonds (distance) P-C4' energy: -66.421
flat angles C4'-P-C4' energy: -78.395
flat angles P-C4'-P energy: -58.536
tors. eta vs tors. theta energy: -97.567
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1080.477330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.477330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.030164 (E_RNA)
where:
Base-Base interactions energy: -758.967
where: short stacking energy: -310.919
Base-Backbone interact. energy: -0.821
local terms energy: -322.242148
where:
bonds (distance) C4'-P energy: -68.463
bonds (distance) P-C4' energy: -52.178
flat angles C4'-P-C4' energy: -67.760
flat angles P-C4'-P energy: -45.910
tors. eta vs tors. theta energy: -87.931
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -1089.870891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.870891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.858079 (E_RNA)
where:
Base-Base interactions energy: -761.719
where: short stacking energy: -308.699
Base-Backbone interact. energy: -1.243
local terms energy: -329.896544
where:
bonds (distance) C4'-P energy: -61.184
bonds (distance) P-C4' energy: -59.179
flat angles C4'-P-C4' energy: -72.209
flat angles P-C4'-P energy: -49.711
tors. eta vs tors. theta energy: -87.614
Dist. restrs. and SS energy: 2.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -1010.655731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.655731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.229804 (E_RNA)
where:
Base-Base interactions energy: -706.070
where: short stacking energy: -282.071
Base-Backbone interact. energy: -1.209
local terms energy: -303.951085
where:
bonds (distance) C4'-P energy: -55.906
bonds (distance) P-C4' energy: -58.500
flat angles C4'-P-C4' energy: -69.343
flat angles P-C4'-P energy: -48.147
tors. eta vs tors. theta energy: -72.055
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -936.285280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.285280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.201229 (E_RNA)
where:
Base-Base interactions energy: -649.712
where: short stacking energy: -269.604
Base-Backbone interact. energy: -1.584
local terms energy: -285.905028
where:
bonds (distance) C4'-P energy: -50.562
bonds (distance) P-C4' energy: -62.213
flat angles C4'-P-C4' energy: -64.315
flat angles P-C4'-P energy: -42.648
tors. eta vs tors. theta energy: -66.167
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -866.243116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.243116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.525111 (E_RNA)
where:
Base-Base interactions energy: -595.075
where: short stacking energy: -254.250
Base-Backbone interact. energy: 1.499
local terms energy: -275.948489
where:
bonds (distance) C4'-P energy: -53.680
bonds (distance) P-C4' energy: -54.008
flat angles C4'-P-C4' energy: -66.334
flat angles P-C4'-P energy: -45.336
tors. eta vs tors. theta energy: -56.591
Dist. restrs. and SS energy: 3.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -839.891674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.891674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.963691 (E_RNA)
where:
Base-Base interactions energy: -567.879
where: short stacking energy: -221.055
Base-Backbone interact. energy: 1.824
local terms energy: -274.908369
where:
bonds (distance) C4'-P energy: -55.777
bonds (distance) P-C4' energy: -58.633
flat angles C4'-P-C4' energy: -67.197
flat angles P-C4'-P energy: -37.643
tors. eta vs tors. theta energy: -55.658
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -828.890438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.890438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.624852 (E_RNA)
where:
Base-Base interactions energy: -587.133
where: short stacking energy: -251.771
Base-Backbone interact. energy: 1.479
local terms energy: -244.970683
where:
bonds (distance) C4'-P energy: -49.356
bonds (distance) P-C4' energy: -63.256
flat angles C4'-P-C4' energy: -55.844
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -52.708
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1252.341356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.341356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.343009 (E_RNA)
where:
Base-Base interactions energy: -888.233
where: short stacking energy: -345.013
Base-Backbone interact. energy: -0.674
local terms energy: -364.435596
where:
bonds (distance) C4'-P energy: -68.537
bonds (distance) P-C4' energy: -66.866
flat angles C4'-P-C4' energy: -75.979
flat angles P-C4'-P energy: -54.126
tors. eta vs tors. theta energy: -98.927
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: 2, replica: 4
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1192.536495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.536495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.321008 (E_RNA)
where:
Base-Base interactions energy: -825.772
where: short stacking energy: -329.647
Base-Backbone interact. energy: -1.030
local terms energy: -366.518913
where:
bonds (distance) C4'-P energy: -72.590
bonds (distance) P-C4' energy: -66.121
flat angles C4'-P-C4' energy: -75.802
flat angles P-C4'-P energy: -52.445
tors. eta vs tors. theta energy: -99.560
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1158.151905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.151905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.520198 (E_RNA)
where:
Base-Base interactions energy: -819.067
where: short stacking energy: -332.229
Base-Backbone interact. energy: -0.583
local terms energy: -338.869690
where:
bonds (distance) C4'-P energy: -62.140
bonds (distance) P-C4' energy: -67.133
flat angles C4'-P-C4' energy: -74.900
flat angles P-C4'-P energy: -51.903
tors. eta vs tors. theta energy: -82.794
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1102.333959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.333959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.035830 (E_RNA)
where:
Base-Base interactions energy: -758.785
where: short stacking energy: -305.291
Base-Backbone interact. energy: 2.007
local terms energy: -346.258178
where:
bonds (distance) C4'-P energy: -63.898
bonds (distance) P-C4' energy: -71.692
flat angles C4'-P-C4' energy: -68.292
flat angles P-C4'-P energy: -54.160
tors. eta vs tors. theta energy: -88.216
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -1055.850154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.850154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.165542 (E_RNA)
where:
Base-Base interactions energy: -730.688
where: short stacking energy: -301.049
Base-Backbone interact. energy: -1.253
local terms energy: -326.224537
where:
bonds (distance) C4'-P energy: -64.528
bonds (distance) P-C4' energy: -61.603
flat angles C4'-P-C4' energy: -70.843
flat angles P-C4'-P energy: -51.046
tors. eta vs tors. theta energy: -78.206
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: 6, replica: 6
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -975.265449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.265449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.202668 (E_RNA)
where:
Base-Base interactions energy: -674.021
where: short stacking energy: -286.831
Base-Backbone interact. energy: -1.189
local terms energy: -300.992180
where:
bonds (distance) C4'-P energy: -52.635
bonds (distance) P-C4' energy: -58.349
flat angles C4'-P-C4' energy: -71.843
flat angles P-C4'-P energy: -44.622
tors. eta vs tors. theta energy: -73.543
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -939.577446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.577446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.339418 (E_RNA)
where:
Base-Base interactions energy: -642.535
where: short stacking energy: -257.473
Base-Backbone interact. energy: -2.110
local terms energy: -295.693934
where:
bonds (distance) C4'-P energy: -61.960
bonds (distance) P-C4' energy: -57.394
flat angles C4'-P-C4' energy: -64.692
flat angles P-C4'-P energy: -46.775
tors. eta vs tors. theta energy: -64.874
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -887.499802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.499802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.569018 (E_RNA)
where:
Base-Base interactions energy: -618.414
where: short stacking energy: -259.146
Base-Backbone interact. energy: 1.506
local terms energy: -272.660534
where:
bonds (distance) C4'-P energy: -54.091
bonds (distance) P-C4' energy: -61.003
flat angles C4'-P-C4' energy: -56.322
flat angles P-C4'-P energy: -42.919
tors. eta vs tors. theta energy: -58.326
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: 9, replica: 1
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -859.485225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.485225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.434760 (E_RNA)
where:
Base-Base interactions energy: -608.331
where: short stacking energy: -247.283
Base-Backbone interact. energy: -0.734
local terms energy: -251.370055
where:
bonds (distance) C4'-P energy: -52.279
bonds (distance) P-C4' energy: -49.530
flat angles C4'-P-C4' energy: -51.255
flat angles P-C4'-P energy: -42.240
tors. eta vs tors. theta energy: -56.066
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -814.674597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.674597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.552213 (E_RNA)
where:
Base-Base interactions energy: -548.734
where: short stacking energy: -232.952
Base-Backbone interact. energy: 3.014
local terms energy: -277.832253
where:
bonds (distance) C4'-P energy: -58.096
bonds (distance) P-C4' energy: -66.188
flat angles C4'-P-C4' energy: -60.981
flat angles P-C4'-P energy: -38.164
tors. eta vs tors. theta energy: -54.403
Dist. restrs. and SS energy: 8.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1204.412536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.412536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.792987 (E_RNA)
where:
Base-Base interactions energy: -851.251
where: short stacking energy: -347.233
Base-Backbone interact. energy: 1.330
local terms energy: -354.872400
where:
bonds (distance) C4'-P energy: -63.550
bonds (distance) P-C4' energy: -68.376
flat angles C4'-P-C4' energy: -75.538
flat angles P-C4'-P energy: -49.406
tors. eta vs tors. theta energy: -98.002
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1214.345276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.345276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.796765 (E_RNA)
where:
Base-Base interactions energy: -860.157
where: short stacking energy: -342.534
Base-Backbone interact. energy: 1.293
local terms energy: -356.932975
where:
bonds (distance) C4'-P energy: -63.698
bonds (distance) P-C4' energy: -72.484
flat angles C4'-P-C4' energy: -68.359
flat angles P-C4'-P energy: -56.572
tors. eta vs tors. theta energy: -95.819
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1163.199864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.199864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.405220 (E_RNA)
where:
Base-Base interactions energy: -816.677
where: short stacking energy: -327.734
Base-Backbone interact. energy: -0.520
local terms energy: -346.208300
where:
bonds (distance) C4'-P energy: -62.686
bonds (distance) P-C4' energy: -60.441
flat angles C4'-P-C4' energy: -78.782
flat angles P-C4'-P energy: -46.001
tors. eta vs tors. theta energy: -98.299
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -1088.734966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.734966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.361259 (E_RNA)
where:
Base-Base interactions energy: -766.884
where: short stacking energy: -331.064
Base-Backbone interact. energy: 2.877
local terms energy: -325.354545
where:
bonds (distance) C4'-P energy: -65.217
bonds (distance) P-C4' energy: -64.468
flat angles C4'-P-C4' energy: -61.297
flat angles P-C4'-P energy: -45.110
tors. eta vs tors. theta energy: -89.264
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -1062.248371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.248371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.375331 (E_RNA)
where:
Base-Base interactions energy: -763.595
where: short stacking energy: -303.886
Base-Backbone interact. energy: -0.650
local terms energy: -302.130164
where:
bonds (distance) C4'-P energy: -58.823
bonds (distance) P-C4' energy: -68.312
flat angles C4'-P-C4' energy: -60.557
flat angles P-C4'-P energy: -37.600
tors. eta vs tors. theta energy: -76.838
Dist. restrs. and SS energy: 4.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -979.195750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.195750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.419155 (E_RNA)
where:
Base-Base interactions energy: -665.872
where: short stacking energy: -272.431
Base-Backbone interact. energy: -1.441
local terms energy: -312.106012
where:
bonds (distance) C4'-P energy: -60.374
bonds (distance) P-C4' energy: -49.473
flat angles C4'-P-C4' energy: -66.025
flat angles P-C4'-P energy: -57.307
tors. eta vs tors. theta energy: -78.927
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -920.331101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.331101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.034302 (E_RNA)
where:
Base-Base interactions energy: -641.394
where: short stacking energy: -255.287
Base-Backbone interact. energy: -0.630
local terms energy: -279.182065
where:
bonds (distance) C4'-P energy: -58.570
bonds (distance) P-C4' energy: -57.240
flat angles C4'-P-C4' energy: -67.765
flat angles P-C4'-P energy: -30.522
tors. eta vs tors. theta energy: -65.086
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -876.861222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.861222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.116596 (E_RNA)
where:
Base-Base interactions energy: -589.898
where: short stacking energy: -250.883
Base-Backbone interact. energy: 2.054
local terms energy: -290.272106
where:
bonds (distance) C4'-P energy: -62.816
bonds (distance) P-C4' energy: -57.098
flat angles C4'-P-C4' energy: -59.486
flat angles P-C4'-P energy: -40.988
tors. eta vs tors. theta energy: -69.884
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -870.121192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.121192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.858651 (E_RNA)
where:
Base-Base interactions energy: -598.076
where: short stacking energy: -252.196
Base-Backbone interact. energy: -0.969
local terms energy: -272.813139
where:
bonds (distance) C4'-P energy: -49.480
bonds (distance) P-C4' energy: -58.041
flat angles C4'-P-C4' energy: -64.667
flat angles P-C4'-P energy: -41.268
tors. eta vs tors. theta energy: -59.357
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -806.829200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.829200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.430592 (E_RNA)
where:
Base-Base interactions energy: -563.818
where: short stacking energy: -232.764
Base-Backbone interact. energy: 2.607
local terms energy: -248.219523
where:
bonds (distance) C4'-P energy: -54.929
bonds (distance) P-C4' energy: -51.006
flat angles C4'-P-C4' energy: -61.117
flat angles P-C4'-P energy: -32.521
tors. eta vs tors. theta energy: -48.646
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1203.793574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.793574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.170292 (E_RNA)
where:
Base-Base interactions energy: -846.375
where: short stacking energy: -358.311
Base-Backbone interact. energy: -0.465
local terms energy: -357.330509
where:
bonds (distance) C4'-P energy: -63.608
bonds (distance) P-C4' energy: -66.218
flat angles C4'-P-C4' energy: -73.058
flat angles P-C4'-P energy: -52.021
tors. eta vs tors. theta energy: -102.425
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1206.752597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.752597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.071778 (E_RNA)
where:
Base-Base interactions energy: -866.478
where: short stacking energy: -340.755
Base-Backbone interact. energy: -1.307
local terms energy: -339.286405
where:
bonds (distance) C4'-P energy: -58.360
bonds (distance) P-C4' energy: -52.034
flat angles C4'-P-C4' energy: -78.021
flat angles P-C4'-P energy: -51.080
tors. eta vs tors. theta energy: -99.791
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1145.130137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.130137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.727893 (E_RNA)
where:
Base-Base interactions energy: -815.453
where: short stacking energy: -323.772
Base-Backbone interact. energy: -1.951
local terms energy: -331.323462
where:
bonds (distance) C4'-P energy: -62.585
bonds (distance) P-C4' energy: -60.410
flat angles C4'-P-C4' energy: -73.552
flat angles P-C4'-P energy: -44.627
tors. eta vs tors. theta energy: -90.149
Dist. restrs. and SS energy: 3.598 (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: 7
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1093.912406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.912406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.473849 (E_RNA)
where:
Base-Base interactions energy: -782.009
where: short stacking energy: -324.954
Base-Backbone interact. energy: 0.313
local terms energy: -313.777811
where:
bonds (distance) C4'-P energy: -64.041
bonds (distance) P-C4' energy: -53.609
flat angles C4'-P-C4' energy: -68.101
flat angles P-C4'-P energy: -43.331
tors. eta vs tors. theta energy: -84.696
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: 5, replica: 2
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -1064.323528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.323528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.763710 (E_RNA)
where:
Base-Base interactions energy: -743.076
where: short stacking energy: -299.370
Base-Backbone interact. energy: -1.830
local terms energy: -319.857974
where:
bonds (distance) C4'-P energy: -57.263
bonds (distance) P-C4' energy: -62.530
flat angles C4'-P-C4' energy: -63.562
flat angles P-C4'-P energy: -49.532
tors. eta vs tors. theta energy: -86.972
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -970.245756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.245756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.685169 (E_RNA)
where:
Base-Base interactions energy: -660.489
where: short stacking energy: -278.885
Base-Backbone interact. energy: -0.190
local terms energy: -310.006283
where:
bonds (distance) C4'-P energy: -65.807
bonds (distance) P-C4' energy: -64.825
flat angles C4'-P-C4' energy: -63.256
flat angles P-C4'-P energy: -40.251
tors. eta vs tors. theta energy: -75.867
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -951.143160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.143160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.263347 (E_RNA)
where:
Base-Base interactions energy: -665.655
where: short stacking energy: -293.146
Base-Backbone interact. energy: 0.235
local terms energy: -286.843141
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -67.685
flat angles C4'-P-C4' energy: -72.116
flat angles P-C4'-P energy: -45.501
tors. eta vs tors. theta energy: -70.861
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -865.712900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.712900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.645547 (E_RNA)
where:
Base-Base interactions energy: -608.239
where: short stacking energy: -261.535
Base-Backbone interact. energy: -1.238
local terms energy: -258.168487
where:
bonds (distance) C4'-P energy: -45.784
bonds (distance) P-C4' energy: -54.035
flat angles C4'-P-C4' energy: -59.630
flat angles P-C4'-P energy: -36.788
tors. eta vs tors. theta energy: -61.931
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -869.695654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.695654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.078748 (E_RNA)
where:
Base-Base interactions energy: -588.934
where: short stacking energy: -242.310
Base-Backbone interact. energy: -0.725
local terms energy: -281.419668
where:
bonds (distance) C4'-P energy: -59.920
bonds (distance) P-C4' energy: -61.483
flat angles C4'-P-C4' energy: -62.572
flat angles P-C4'-P energy: -37.381
tors. eta vs tors. theta energy: -60.064
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: 10, replica: 5
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -809.600741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.600741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.156915 (E_RNA)
where:
Base-Base interactions energy: -566.552
where: short stacking energy: -228.317
Base-Backbone interact. energy: 0.331
local terms energy: -248.934964
where:
bonds (distance) C4'-P energy: -53.280
bonds (distance) P-C4' energy: -42.878
flat angles C4'-P-C4' energy: -58.806
flat angles P-C4'-P energy: -48.726
tors. eta vs tors. theta energy: -45.245
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: 1, replica: 9
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1248.093730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.093730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.324662 (E_RNA)
where:
Base-Base interactions energy: -891.542
where: short stacking energy: -353.702
Base-Backbone interact. energy: -2.022
local terms energy: -354.761232
where:
bonds (distance) C4'-P energy: -61.216
bonds (distance) P-C4' energy: -70.867
flat angles C4'-P-C4' energy: -78.854
flat angles P-C4'-P energy: -43.812
tors. eta vs tors. theta energy: -100.012
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1214.573216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.573216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.023768 (E_RNA)
where:
Base-Base interactions energy: -848.477
where: short stacking energy: -351.942
Base-Backbone interact. energy: -0.491
local terms energy: -366.056208
where:
bonds (distance) C4'-P energy: -68.640
bonds (distance) P-C4' energy: -61.603
flat angles C4'-P-C4' energy: -78.194
flat angles P-C4'-P energy: -51.464
tors. eta vs tors. theta energy: -106.155
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -1159.834731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.834731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.632007 (E_RNA)
where:
Base-Base interactions energy: -837.966
where: short stacking energy: -329.130
Base-Backbone interact. energy: -0.580
local terms energy: -324.085890
where:
bonds (distance) C4'-P energy: -50.479
bonds (distance) P-C4' energy: -59.175
flat angles C4'-P-C4' energy: -67.661
flat angles P-C4'-P energy: -51.450
tors. eta vs tors. theta energy: -95.321
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: 7
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1094.498967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.498967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.089532 (E_RNA)
where:
Base-Base interactions energy: -758.664
where: short stacking energy: -317.137
Base-Backbone interact. energy: -0.523
local terms energy: -338.902285
where:
bonds (distance) C4'-P energy: -67.372
bonds (distance) P-C4' energy: -66.701
flat angles C4'-P-C4' energy: -77.504
flat angles P-C4'-P energy: -44.309
tors. eta vs tors. theta energy: -83.016
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: 5, replica: 2
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -1045.661948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.661948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.174365 (E_RNA)
where:
Base-Base interactions energy: -740.406
where: short stacking energy: -309.708
Base-Backbone interact. energy: -0.995
local terms energy: -304.773310
where:
bonds (distance) C4'-P energy: -61.705
bonds (distance) P-C4' energy: -56.733
flat angles C4'-P-C4' energy: -61.072
flat angles P-C4'-P energy: -37.606
tors. eta vs tors. theta energy: -87.657
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -971.653452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.653452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.493689 (E_RNA)
where:
Base-Base interactions energy: -658.218
where: short stacking energy: -295.755
Base-Backbone interact. energy: -0.305
local terms energy: -313.971164
where:
bonds (distance) C4'-P energy: -68.783
bonds (distance) P-C4' energy: -51.852
flat angles C4'-P-C4' energy: -66.079
flat angles P-C4'-P energy: -47.237
tors. eta vs tors. theta energy: -80.020
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -924.251069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.251069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.377560 (E_RNA)
where:
Base-Base interactions energy: -626.853
where: short stacking energy: -263.519
Base-Backbone interact. energy: 0.732
local terms energy: -300.102925
where:
bonds (distance) C4'-P energy: -64.076
bonds (distance) P-C4' energy: -61.548
flat angles C4'-P-C4' energy: -70.264
flat angles P-C4'-P energy: -32.259
tors. eta vs tors. theta energy: -71.956
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -864.032512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.032512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.048649 (E_RNA)
where:
Base-Base interactions energy: -590.600
where: short stacking energy: -249.896
Base-Backbone interact. energy: -0.907
local terms energy: -278.295277
where:
bonds (distance) C4'-P energy: -59.988
bonds (distance) P-C4' energy: -57.987
flat angles C4'-P-C4' energy: -61.440
flat angles P-C4'-P energy: -41.999
tors. eta vs tors. theta energy: -56.882
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -842.424514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.424514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.058167 (E_RNA)
where:
Base-Base interactions energy: -586.453
where: short stacking energy: -258.922
Base-Backbone interact. energy: 3.774
local terms energy: -261.379093
where:
bonds (distance) C4'-P energy: -47.579
bonds (distance) P-C4' energy: -56.173
flat angles C4'-P-C4' energy: -55.801
flat angles P-C4'-P energy: -43.481
tors. eta vs tors. theta energy: -58.345
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -805.246539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.246539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.051272 (E_RNA)
where:
Base-Base interactions energy: -559.773
where: short stacking energy: -220.398
Base-Backbone interact. energy: 1.992
local terms energy: -251.270930
where:
bonds (distance) C4'-P energy: -52.102
bonds (distance) P-C4' energy: -59.888
flat angles C4'-P-C4' energy: -59.857
flat angles P-C4'-P energy: -33.479
tors. eta vs tors. theta energy: -45.945
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: 1, replica: 9
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1224.608578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.608578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.282085 (E_RNA)
where:
Base-Base interactions energy: -872.204
where: short stacking energy: -343.413
Base-Backbone interact. energy: -2.301
local terms energy: -350.777402
where:
bonds (distance) C4'-P energy: -64.411
bonds (distance) P-C4' energy: -73.568
flat angles C4'-P-C4' energy: -72.663
flat angles P-C4'-P energy: -44.791
tors. eta vs tors. theta energy: -95.345
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1187.627739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.627739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.207460 (E_RNA)
where:
Base-Base interactions energy: -825.116
where: short stacking energy: -341.307
Base-Backbone interact. energy: -0.835
local terms energy: -364.256686
where:
bonds (distance) C4'-P energy: -69.482
bonds (distance) P-C4' energy: -70.118
flat angles C4'-P-C4' energy: -76.333
flat angles P-C4'-P energy: -52.425
tors. eta vs tors. theta energy: -95.899
Dist. restrs. and SS energy: 2.580 (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: 4
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1167.088618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.088618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.858080 (E_RNA)
where:
Base-Base interactions energy: -826.818
where: short stacking energy: -337.386
Base-Backbone interact. energy: -2.610
local terms energy: -338.429185
where:
bonds (distance) C4'-P energy: -60.960
bonds (distance) P-C4' energy: -62.884
flat angles C4'-P-C4' energy: -75.655
flat angles P-C4'-P energy: -45.294
tors. eta vs tors. theta energy: -93.635
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -1107.876093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.876093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.053692 (E_RNA)
where:
Base-Base interactions energy: -776.932
where: short stacking energy: -317.370
Base-Backbone interact. energy: -1.263
local terms energy: -330.858631
where:
bonds (distance) C4'-P energy: -58.694
bonds (distance) P-C4' energy: -68.081
flat angles C4'-P-C4' energy: -64.837
flat angles P-C4'-P energy: -53.969
tors. eta vs tors. theta energy: -85.278
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -1041.864926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.864926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.247420 (E_RNA)
where:
Base-Base interactions energy: -729.034
where: short stacking energy: -308.041
Base-Backbone interact. energy: -1.046
local terms energy: -312.166969
where:
bonds (distance) C4'-P energy: -54.888
bonds (distance) P-C4' energy: -64.751
flat angles C4'-P-C4' energy: -66.240
flat angles P-C4'-P energy: -46.058
tors. eta vs tors. theta energy: -80.230
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: 8
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -969.950098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.950098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.986726 (E_RNA)
where:
Base-Base interactions energy: -671.560
where: short stacking energy: -271.226
Base-Backbone interact. energy: -2.464
local terms energy: -297.962495
where:
bonds (distance) C4'-P energy: -50.835
bonds (distance) P-C4' energy: -55.414
flat angles C4'-P-C4' energy: -71.975
flat angles P-C4'-P energy: -45.391
tors. eta vs tors. theta energy: -74.347
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -967.341699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.341699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.620588 (E_RNA)
where:
Base-Base interactions energy: -665.484
where: short stacking energy: -279.337
Base-Backbone interact. energy: 0.733
local terms energy: -302.870338
where:
bonds (distance) C4'-P energy: -55.791
bonds (distance) P-C4' energy: -51.376
flat angles C4'-P-C4' energy: -67.986
flat angles P-C4'-P energy: -50.325
tors. eta vs tors. theta energy: -77.392
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -892.384173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.384173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.429468 (E_RNA)
where:
Base-Base interactions energy: -595.563
where: short stacking energy: -257.967
Base-Backbone interact. energy: -1.553
local terms energy: -296.312675
where:
bonds (distance) C4'-P energy: -54.042
bonds (distance) P-C4' energy: -62.230
flat angles C4'-P-C4' energy: -65.307
flat angles P-C4'-P energy: -44.542
tors. eta vs tors. theta energy: -70.192
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -838.987795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.987795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.763961 (E_RNA)
where:
Base-Base interactions energy: -586.196
where: short stacking energy: -243.494
Base-Backbone interact. energy: -1.890
local terms energy: -253.677595
where:
bonds (distance) C4'-P energy: -45.262
bonds (distance) P-C4' energy: -64.586
flat angles C4'-P-C4' energy: -51.489
flat angles P-C4'-P energy: -43.692
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -766.683289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.683289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.627044 (E_RNA)
where:
Base-Base interactions energy: -517.845
where: short stacking energy: -218.756
Base-Backbone interact. energy: 5.756
local terms energy: -267.538216
where:
bonds (distance) C4'-P energy: -58.377
bonds (distance) P-C4' energy: -58.047
flat angles C4'-P-C4' energy: -66.726
flat angles P-C4'-P energy: -47.478
tors. eta vs tors. theta energy: -36.910
Dist. restrs. and SS energy: 12.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1197.294058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.294058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.054364 (E_RNA)
where:
Base-Base interactions energy: -837.603
where: short stacking energy: -344.608
Base-Backbone interact. energy: 0.660
local terms energy: -361.110542
where:
bonds (distance) C4'-P energy: -59.357
bonds (distance) P-C4' energy: -68.709
flat angles C4'-P-C4' energy: -82.215
flat angles P-C4'-P energy: -55.202
tors. eta vs tors. theta energy: -95.627
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: 9
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -1216.701946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.701946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.034793 (E_RNA)
where:
Base-Base interactions energy: -859.635
where: short stacking energy: -339.505
Base-Backbone interact. energy: -0.729
local terms energy: -356.670499
where:
bonds (distance) C4'-P energy: -62.550
bonds (distance) P-C4' energy: -72.469
flat angles C4'-P-C4' energy: -80.194
flat angles P-C4'-P energy: -52.935
tors. eta vs tors. theta energy: -88.522
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1169.117130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.117130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.905100 (E_RNA)
where:
Base-Base interactions energy: -825.654
where: short stacking energy: -325.100
Base-Backbone interact. energy: -2.272
local terms energy: -341.978319
where:
bonds (distance) C4'-P energy: -55.475
bonds (distance) P-C4' energy: -66.592
flat angles C4'-P-C4' energy: -76.467
flat angles P-C4'-P energy: -53.019
tors. eta vs tors. theta energy: -90.425
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1095.704987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.704987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.758095 (E_RNA)
where:
Base-Base interactions energy: -754.462
where: short stacking energy: -298.873
Base-Backbone interact. energy: -0.615
local terms energy: -343.681362
where:
bonds (distance) C4'-P energy: -60.467
bonds (distance) P-C4' energy: -73.639
flat angles C4'-P-C4' energy: -77.996
flat angles P-C4'-P energy: -46.421
tors. eta vs tors. theta energy: -85.158
Dist. restrs. and SS energy: 3.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -1076.399330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.399330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.970720 (E_RNA)
where:
Base-Base interactions energy: -733.271
where: short stacking energy: -312.430
Base-Backbone interact. energy: -0.780
local terms energy: -343.919789
where:
bonds (distance) C4'-P energy: -67.763
bonds (distance) P-C4' energy: -69.811
flat angles C4'-P-C4' energy: -65.738
flat angles P-C4'-P energy: -52.433
tors. eta vs tors. theta energy: -88.176
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -972.870261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.870261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.783853 (E_RNA)
where:
Base-Base interactions energy: -650.627
where: short stacking energy: -277.230
Base-Backbone interact. energy: -0.989
local terms energy: -322.167737
where:
bonds (distance) C4'-P energy: -60.691
bonds (distance) P-C4' energy: -60.811
flat angles C4'-P-C4' energy: -75.467
flat angles P-C4'-P energy: -50.831
tors. eta vs tors. theta energy: -74.368
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -924.220763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.220763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.988466 (E_RNA)
where:
Base-Base interactions energy: -619.596
where: short stacking energy: -258.704
Base-Backbone interact. energy: -1.942
local terms energy: -303.450450
where:
bonds (distance) C4'-P energy: -55.910
bonds (distance) P-C4' energy: -71.608
flat angles C4'-P-C4' energy: -67.958
flat angles P-C4'-P energy: -40.769
tors. eta vs tors. theta energy: -67.205
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -887.958677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.958677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.353006 (E_RNA)
where:
Base-Base interactions energy: -611.155
where: short stacking energy: -249.652
Base-Backbone interact. energy: -1.287
local terms energy: -278.561679
where:
bonds (distance) C4'-P energy: -53.382
bonds (distance) P-C4' energy: -55.128
flat angles C4'-P-C4' energy: -71.029
flat angles P-C4'-P energy: -42.804
tors. eta vs tors. theta energy: -56.218
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -819.854947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.854947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.136976 (E_RNA)
where:
Base-Base interactions energy: -564.995
where: short stacking energy: -228.884
Base-Backbone interact. energy: -0.730
local terms energy: -259.412140
where:
bonds (distance) C4'-P energy: -48.251
bonds (distance) P-C4' energy: -56.130
flat angles C4'-P-C4' energy: -56.744
flat angles P-C4'-P energy: -44.496
tors. eta vs tors. theta energy: -53.792
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: 10, replica: 5
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -813.011979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.011979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.883531 (E_RNA)
where:
Base-Base interactions energy: -562.988
where: short stacking energy: -234.694
Base-Backbone interact. energy: -0.246
local terms energy: -256.649381
where:
bonds (distance) C4'-P energy: -51.074
bonds (distance) P-C4' energy: -52.127
flat angles C4'-P-C4' energy: -60.134
flat angles P-C4'-P energy: -43.644
tors. eta vs tors. theta energy: -49.671
Dist. restrs. and SS energy: 6.872 (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: 10
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1185.893098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.893098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.483359 (E_RNA)
where:
Base-Base interactions energy: -842.515
where: short stacking energy: -342.308
Base-Backbone interact. energy: -1.814
local terms energy: -342.153776
where:
bonds (distance) C4'-P energy: -55.839
bonds (distance) P-C4' energy: -60.261
flat angles C4'-P-C4' energy: -73.221
flat angles P-C4'-P energy: -58.195
tors. eta vs tors. theta energy: -94.639
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1194.784100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.784100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.222407 (E_RNA)
where:
Base-Base interactions energy: -818.329
where: short stacking energy: -352.180
Base-Backbone interact. energy: -1.645
local terms energy: -376.248411
where:
bonds (distance) C4'-P energy: -70.542
bonds (distance) P-C4' energy: -76.286
flat angles C4'-P-C4' energy: -74.707
flat angles P-C4'-P energy: -54.994
tors. eta vs tors. theta energy: -99.720
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1182.290530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.290530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.915860 (E_RNA)
where:
Base-Base interactions energy: -857.762
where: short stacking energy: -341.503
Base-Backbone interact. energy: 0.005
local terms energy: -325.158261
where:
bonds (distance) C4'-P energy: -46.875
bonds (distance) P-C4' energy: -64.969
flat angles C4'-P-C4' energy: -71.130
flat angles P-C4'-P energy: -46.769
tors. eta vs tors. theta energy: -95.414
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -1141.539202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.539202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.518203 (E_RNA)
where:
Base-Base interactions energy: -822.907
where: short stacking energy: -319.104
Base-Backbone interact. energy: -0.153
local terms energy: -320.458333
where:
bonds (distance) C4'-P energy: -60.952
bonds (distance) P-C4' energy: -71.082
flat angles C4'-P-C4' energy: -67.363
flat angles P-C4'-P energy: -38.478
tors. eta vs tors. theta energy: -82.583
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: 2
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -1059.506020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.506020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.397109 (E_RNA)
where:
Base-Base interactions energy: -736.823
where: short stacking energy: -311.806
Base-Backbone interact. energy: -1.389
local terms energy: -322.185010
where:
bonds (distance) C4'-P energy: -65.592
bonds (distance) P-C4' energy: -62.940
flat angles C4'-P-C4' energy: -64.672
flat angles P-C4'-P energy: -42.707
tors. eta vs tors. theta energy: -86.274
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -927.425600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.425600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.162772 (E_RNA)
where:
Base-Base interactions energy: -640.202
where: short stacking energy: -257.846
Base-Backbone interact. energy: -1.924
local terms energy: -286.036118
where:
bonds (distance) C4'-P energy: -56.744
bonds (distance) P-C4' energy: -69.945
flat angles C4'-P-C4' energy: -65.519
flat angles P-C4'-P energy: -44.592
tors. eta vs tors. theta energy: -49.235
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -936.700211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.700211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.596473 (E_RNA)
where:
Base-Base interactions energy: -643.480
where: short stacking energy: -269.721
Base-Backbone interact. energy: -0.507
local terms energy: -294.609160
where:
bonds (distance) C4'-P energy: -64.415
bonds (distance) P-C4' energy: -51.531
flat angles C4'-P-C4' energy: -64.779
flat angles P-C4'-P energy: -35.355
tors. eta vs tors. theta energy: -78.528
Dist. restrs. and SS energy: 1.896 (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: 6
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -905.330525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.330525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.246001 (E_RNA)
where:
Base-Base interactions energy: -622.773
where: short stacking energy: -252.162
Base-Backbone interact. energy: -0.516
local terms energy: -282.957819
where:
bonds (distance) C4'-P energy: -49.120
bonds (distance) P-C4' energy: -71.583
flat angles C4'-P-C4' energy: -61.605
flat angles P-C4'-P energy: -41.126
tors. eta vs tors. theta energy: -59.524
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -813.094470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.094470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.215326 (E_RNA)
where:
Base-Base interactions energy: -578.303
where: short stacking energy: -238.122
Base-Backbone interact. energy: 3.385
local terms energy: -243.298082
where:
bonds (distance) C4'-P energy: -46.818
bonds (distance) P-C4' energy: -52.118
flat angles C4'-P-C4' energy: -51.030
flat angles P-C4'-P energy: -41.139
tors. eta vs tors. theta energy: -52.194
Dist. restrs. and SS energy: 5.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -797.235354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.235354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.113535 (E_RNA)
where:
Base-Base interactions energy: -538.757
where: short stacking energy: -233.816
Base-Backbone interact. energy: -0.005
local terms energy: -263.352217
where:
bonds (distance) C4'-P energy: -53.365
bonds (distance) P-C4' energy: -54.244
flat angles C4'-P-C4' energy: -57.794
flat angles P-C4'-P energy: -46.782
tors. eta vs tors. theta energy: -51.168
Dist. restrs. and SS energy: 4.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1233.373401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.373401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.176539 (E_RNA)
where:
Base-Base interactions energy: -873.756
where: short stacking energy: -351.997
Base-Backbone interact. energy: -0.622
local terms energy: -359.798845
where:
bonds (distance) C4'-P energy: -64.005
bonds (distance) P-C4' energy: -64.658
flat angles C4'-P-C4' energy: -82.323
flat angles P-C4'-P energy: -53.684
tors. eta vs tors. theta energy: -95.129
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1211.557122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.557122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.035479 (E_RNA)
where:
Base-Base interactions energy: -855.687
where: short stacking energy: -349.116
Base-Backbone interact. energy: 4.445
local terms energy: -360.793012
where:
bonds (distance) C4'-P energy: -59.019
bonds (distance) P-C4' energy: -77.365
flat angles C4'-P-C4' energy: -75.486
flat angles P-C4'-P energy: -50.987
tors. eta vs tors. theta energy: -97.936
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1148.400396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.400396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.788520 (E_RNA)
where:
Base-Base interactions energy: -817.806
where: short stacking energy: -308.973
Base-Backbone interact. energy: 0.469
local terms energy: -332.452237
where:
bonds (distance) C4'-P energy: -69.749
bonds (distance) P-C4' energy: -61.980
flat angles C4'-P-C4' energy: -74.208
flat angles P-C4'-P energy: -43.779
tors. eta vs tors. theta energy: -82.736
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1128.292151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.292151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.227759 (E_RNA)
where:
Base-Base interactions energy: -805.451
where: short stacking energy: -323.597
Base-Backbone interact. energy: -0.950
local terms energy: -322.826684
where:
bonds (distance) C4'-P energy: -61.963
bonds (distance) P-C4' energy: -55.182
flat angles C4'-P-C4' energy: -74.252
flat angles P-C4'-P energy: -46.540
tors. eta vs tors. theta energy: -84.890
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -1049.922099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.922099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.453144 (E_RNA)
where:
Base-Base interactions energy: -729.120
where: short stacking energy: -315.775
Base-Backbone interact. energy: 0.643
local terms energy: -321.976157
where:
bonds (distance) C4'-P energy: -57.837
bonds (distance) P-C4' energy: -64.668
flat angles C4'-P-C4' energy: -68.243
flat angles P-C4'-P energy: -46.159
tors. eta vs tors. theta energy: -85.070
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -961.877223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.877223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.365498 (E_RNA)
where:
Base-Base interactions energy: -657.396
where: short stacking energy: -275.210
Base-Backbone interact. energy: 0.993
local terms energy: -305.961823
where:
bonds (distance) C4'-P energy: -56.425
bonds (distance) P-C4' energy: -62.348
flat angles C4'-P-C4' energy: -67.508
flat angles P-C4'-P energy: -50.212
tors. eta vs tors. theta energy: -69.469
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -946.558690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.558690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.963671 (E_RNA)
where:
Base-Base interactions energy: -659.725
where: short stacking energy: -284.429
Base-Backbone interact. energy: -1.155
local terms energy: -286.083116
where:
bonds (distance) C4'-P energy: -51.853
bonds (distance) P-C4' energy: -61.569
flat angles C4'-P-C4' energy: -56.526
flat angles P-C4'-P energy: -42.874
tors. eta vs tors. theta energy: -73.262
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -900.941120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.941120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.239405 (E_RNA)
where:
Base-Base interactions energy: -632.341
where: short stacking energy: -275.759
Base-Backbone interact. energy: -1.085
local terms energy: -268.385390
where:
bonds (distance) C4'-P energy: -57.760
bonds (distance) P-C4' energy: -56.826
flat angles C4'-P-C4' energy: -57.454
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -73.191
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -807.872887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.872887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.835169 (E_RNA)
where:
Base-Base interactions energy: -556.805
where: short stacking energy: -217.978
Base-Backbone interact. energy: -0.615
local terms energy: -259.414644
where:
bonds (distance) C4'-P energy: -51.567
bonds (distance) P-C4' energy: -54.167
flat angles C4'-P-C4' energy: -54.575
flat angles P-C4'-P energy: -46.174
tors. eta vs tors. theta energy: -52.932
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: 10, replica: 3
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -821.437507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.437507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.258770 (E_RNA)
where:
Base-Base interactions energy: -540.157
where: short stacking energy: -214.220
Base-Backbone interact. energy: -2.138
local terms energy: -283.963692
where:
bonds (distance) C4'-P energy: -60.028
bonds (distance) P-C4' energy: -65.622
flat angles C4'-P-C4' energy: -63.226
flat angles P-C4'-P energy: -42.682
tors. eta vs tors. theta energy: -52.405
Dist. restrs. and SS energy: 4.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1222.368968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.368968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.832128 (E_RNA)
where:
Base-Base interactions energy: -873.462
where: short stacking energy: -363.672
Base-Backbone interact. energy: 6.452
local terms energy: -355.822208
where:
bonds (distance) C4'-P energy: -61.274
bonds (distance) P-C4' energy: -67.729
flat angles C4'-P-C4' energy: -74.564
flat angles P-C4'-P energy: -51.974
tors. eta vs tors. theta energy: -100.281
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1202.108958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.108958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.520589 (E_RNA)
where:
Base-Base interactions energy: -843.954
where: short stacking energy: -333.040
Base-Backbone interact. energy: -0.469
local terms energy: -358.097224
where:
bonds (distance) C4'-P energy: -63.353
bonds (distance) P-C4' energy: -67.599
flat angles C4'-P-C4' energy: -78.626
flat angles P-C4'-P energy: -52.185
tors. eta vs tors. theta energy: -96.334
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1136.608175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.608175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.023982 (E_RNA)
where:
Base-Base interactions energy: -806.847
where: short stacking energy: -321.690
Base-Backbone interact. energy: -1.243
local terms energy: -331.933902
where:
bonds (distance) C4'-P energy: -65.750
bonds (distance) P-C4' energy: -64.255
flat angles C4'-P-C4' energy: -69.287
flat angles P-C4'-P energy: -49.612
tors. eta vs tors. theta energy: -83.030
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: 4, replica: 9
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1057.758623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.758623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.321039 (E_RNA)
where:
Base-Base interactions energy: -741.951
where: short stacking energy: -307.103
Base-Backbone interact. energy: -0.383
local terms energy: -315.986759
where:
bonds (distance) C4'-P energy: -50.292
bonds (distance) P-C4' energy: -65.037
flat angles C4'-P-C4' energy: -80.573
flat angles P-C4'-P energy: -42.252
tors. eta vs tors. theta energy: -77.833
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -1020.048738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.048738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.391918 (E_RNA)
where:
Base-Base interactions energy: -712.641
where: short stacking energy: -287.466
Base-Backbone interact. energy: -0.547
local terms energy: -308.204544
where:
bonds (distance) C4'-P energy: -51.233
bonds (distance) P-C4' energy: -61.256
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -53.527
tors. eta vs tors. theta energy: -76.108
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: 6, replica: 1
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -974.158205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.158205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.918060 (E_RNA)
where:
Base-Base interactions energy: -657.995
where: short stacking energy: -283.310
Base-Backbone interact. energy: 0.192
local terms energy: -317.115136
where:
bonds (distance) C4'-P energy: -54.879
bonds (distance) P-C4' energy: -65.205
flat angles C4'-P-C4' energy: -69.954
flat angles P-C4'-P energy: -48.871
tors. eta vs tors. theta energy: -78.206
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -952.081092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.081092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.429293 (E_RNA)
where:
Base-Base interactions energy: -658.818
where: short stacking energy: -272.818
Base-Backbone interact. energy: -1.126
local terms energy: -292.485227
where:
bonds (distance) C4'-P energy: -52.468
bonds (distance) P-C4' energy: -64.870
flat angles C4'-P-C4' energy: -58.491
flat angles P-C4'-P energy: -38.427
tors. eta vs tors. theta energy: -78.228
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -898.328725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.328725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.220270 (E_RNA)
where:
Base-Base interactions energy: -607.418
where: short stacking energy: -250.820
Base-Backbone interact. energy: -0.662
local terms energy: -291.621914
where:
bonds (distance) C4'-P energy: -62.539
bonds (distance) P-C4' energy: -61.437
flat angles C4'-P-C4' energy: -67.282
flat angles P-C4'-P energy: -33.530
tors. eta vs tors. theta energy: -66.834
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -838.912246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.912246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.262785 (E_RNA)
where:
Base-Base interactions energy: -577.074
where: short stacking energy: -226.758
Base-Backbone interact. energy: -0.725
local terms energy: -266.463827
where:
bonds (distance) C4'-P energy: -50.137
bonds (distance) P-C4' energy: -56.260
flat angles C4'-P-C4' energy: -56.719
flat angles P-C4'-P energy: -46.380
tors. eta vs tors. theta energy: -56.969
Dist. restrs. and SS energy: 5.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -798.686808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.686808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.158138 (E_RNA)
where:
Base-Base interactions energy: -551.010
where: short stacking energy: -213.096
Base-Backbone interact. energy: -0.089
local terms energy: -253.059791
where:
bonds (distance) C4'-P energy: -51.270
bonds (distance) P-C4' energy: -65.220
flat angles C4'-P-C4' energy: -57.586
flat angles P-C4'-P energy: -37.773
tors. eta vs tors. theta energy: -41.211
Dist. restrs. and SS energy: 5.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1221.132114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.132114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.483704 (E_RNA)
where:
Base-Base interactions energy: -846.854
where: short stacking energy: -350.362
Base-Backbone interact. energy: -0.000
local terms energy: -374.629808
where:
bonds (distance) C4'-P energy: -70.099
bonds (distance) P-C4' energy: -74.900
flat angles C4'-P-C4' energy: -77.377
flat angles P-C4'-P energy: -51.798
tors. eta vs tors. theta energy: -100.455
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1177.188454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.188454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.121818 (E_RNA)
where:
Base-Base interactions energy: -831.038
where: short stacking energy: -334.603
Base-Backbone interact. energy: -0.096
local terms energy: -346.988037
where:
bonds (distance) C4'-P energy: -60.987
bonds (distance) P-C4' energy: -70.503
flat angles C4'-P-C4' energy: -75.675
flat angles P-C4'-P energy: -50.506
tors. eta vs tors. theta energy: -89.318
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: 3, replica: 7
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -1143.091765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.091765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.854369 (E_RNA)
where:
Base-Base interactions energy: -811.855
where: short stacking energy: -327.893
Base-Backbone interact. energy: -0.985
local terms energy: -332.014056
where:
bonds (distance) C4'-P energy: -52.389
bonds (distance) P-C4' energy: -64.450
flat angles C4'-P-C4' energy: -79.121
flat angles P-C4'-P energy: -50.872
tors. eta vs tors. theta energy: -85.182
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1059.440850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.440850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.114675 (E_RNA)
where:
Base-Base interactions energy: -745.265
where: short stacking energy: -302.074
Base-Backbone interact. energy: -1.237
local terms energy: -313.613417
where:
bonds (distance) C4'-P energy: -59.916
bonds (distance) P-C4' energy: -60.602
flat angles C4'-P-C4' energy: -72.068
flat angles P-C4'-P energy: -41.585
tors. eta vs tors. theta energy: -79.442
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -1026.108995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.108995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.181253 (E_RNA)
where:
Base-Base interactions energy: -714.410
where: short stacking energy: -310.120
Base-Backbone interact. energy: -0.979
local terms energy: -311.792882
where:
bonds (distance) C4'-P energy: -52.438
bonds (distance) P-C4' energy: -56.927
flat angles C4'-P-C4' energy: -67.757
flat angles P-C4'-P energy: -45.416
tors. eta vs tors. theta energy: -89.254
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: 6, replica: 1
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -988.358121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.358121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.329472 (E_RNA)
where:
Base-Base interactions energy: -691.536
where: short stacking energy: -296.099
Base-Backbone interact. energy: 1.694
local terms energy: -299.486915
where:
bonds (distance) C4'-P energy: -45.095
bonds (distance) P-C4' energy: -64.124
flat angles C4'-P-C4' energy: -64.836
flat angles P-C4'-P energy: -48.163
tors. eta vs tors. theta energy: -77.269
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: 8
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -915.205786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.205786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.282497 (E_RNA)
where:
Base-Base interactions energy: -621.499
where: short stacking energy: -269.552
Base-Backbone interact. energy: -0.695
local terms energy: -294.140846
where:
bonds (distance) C4'-P energy: -65.066
bonds (distance) P-C4' energy: -52.880
flat angles C4'-P-C4' energy: -60.440
flat angles P-C4'-P energy: -50.552
tors. eta vs tors. theta energy: -65.203
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -920.952916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.952916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.582301 (E_RNA)
where:
Base-Base interactions energy: -669.371
where: short stacking energy: -261.829
Base-Backbone interact. energy: -2.516
local terms energy: -249.755181
where:
bonds (distance) C4'-P energy: -46.438
bonds (distance) P-C4' energy: -47.123
flat angles C4'-P-C4' energy: -56.451
flat angles P-C4'-P energy: -37.067
tors. eta vs tors. theta energy: -62.677
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -855.331756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.331756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.894632 (E_RNA)
where:
Base-Base interactions energy: -597.622
where: short stacking energy: -237.181
Base-Backbone interact. energy: 1.582
local terms energy: -260.854748
where:
bonds (distance) C4'-P energy: -59.470
bonds (distance) P-C4' energy: -53.116
flat angles C4'-P-C4' energy: -54.458
flat angles P-C4'-P energy: -33.766
tors. eta vs tors. theta energy: -60.045
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: 10, replica: 3
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -816.837592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.837592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.189466 (E_RNA)
where:
Base-Base interactions energy: -565.330
where: short stacking energy: -226.195
Base-Backbone interact. energy: -0.531
local terms energy: -252.328272
where:
bonds (distance) C4'-P energy: -42.038
bonds (distance) P-C4' energy: -58.551
flat angles C4'-P-C4' energy: -60.013
flat angles P-C4'-P energy: -39.668
tors. eta vs tors. theta energy: -52.059
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1226.026736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.026736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.539305 (E_RNA)
where:
Base-Base interactions energy: -861.398
where: short stacking energy: -356.627
Base-Backbone interact. energy: 1.214
local terms energy: -366.355330
where:
bonds (distance) C4'-P energy: -69.970
bonds (distance) P-C4' energy: -62.775
flat angles C4'-P-C4' energy: -80.332
flat angles P-C4'-P energy: -52.700
tors. eta vs tors. theta energy: -100.578
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1196.319848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.319848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.032617 (E_RNA)
where:
Base-Base interactions energy: -846.920
where: short stacking energy: -347.176
Base-Backbone interact. energy: 5.349
local terms energy: -355.461575
where:
bonds (distance) C4'-P energy: -62.180
bonds (distance) P-C4' energy: -60.914
flat angles C4'-P-C4' energy: -76.635
flat angles P-C4'-P energy: -55.485
tors. eta vs tors. theta energy: -100.247
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1127.517361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.517361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.949260 (E_RNA)
where:
Base-Base interactions energy: -794.276
where: short stacking energy: -313.984
Base-Backbone interact. energy: -1.613
local terms energy: -334.060334
where:
bonds (distance) C4'-P energy: -65.642
bonds (distance) P-C4' energy: -61.188
flat angles C4'-P-C4' energy: -72.540
flat angles P-C4'-P energy: -47.742
tors. eta vs tors. theta energy: -86.948
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: 9
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1059.254239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.254239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.531953 (E_RNA)
where:
Base-Base interactions energy: -728.199
where: short stacking energy: -324.574
Base-Backbone interact. energy: -1.121
local terms energy: -330.211936
where:
bonds (distance) C4'-P energy: -63.445
bonds (distance) P-C4' energy: -66.000
flat angles C4'-P-C4' energy: -77.253
flat angles P-C4'-P energy: -42.384
tors. eta vs tors. theta energy: -81.131
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -1040.855744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.855744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.259920 (E_RNA)
where:
Base-Base interactions energy: -713.229
where: short stacking energy: -302.849
Base-Backbone interact. energy: -0.300
local terms energy: -327.730342
where:
bonds (distance) C4'-P energy: -57.552
bonds (distance) P-C4' energy: -69.074
flat angles C4'-P-C4' energy: -62.411
flat angles P-C4'-P energy: -51.683
tors. eta vs tors. theta energy: -87.010
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -974.541111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.541111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.480068 (E_RNA)
where:
Base-Base interactions energy: -663.259
where: short stacking energy: -293.402
Base-Backbone interact. energy: -0.349
local terms energy: -311.871574
where:
bonds (distance) C4'-P energy: -51.460
bonds (distance) P-C4' energy: -66.665
flat angles C4'-P-C4' energy: -69.511
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -77.903
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -942.276157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.276157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.786211 (E_RNA)
where:
Base-Base interactions energy: -659.128
where: short stacking energy: -279.803
Base-Backbone interact. energy: -0.042
local terms energy: -283.615669
where:
bonds (distance) C4'-P energy: -63.176
bonds (distance) P-C4' energy: -48.382
flat angles C4'-P-C4' energy: -63.341
flat angles P-C4'-P energy: -38.418
tors. eta vs tors. theta energy: -70.299
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -921.678636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.678636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.286141 (E_RNA)
where:
Base-Base interactions energy: -645.194
where: short stacking energy: -244.521
Base-Backbone interact. energy: 0.476
local terms energy: -277.567751
where:
bonds (distance) C4'-P energy: -57.625
bonds (distance) P-C4' energy: -59.484
flat angles C4'-P-C4' energy: -64.022
flat angles P-C4'-P energy: -35.645
tors. eta vs tors. theta energy: -60.791
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -841.945617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.945617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.228504 (E_RNA)
where:
Base-Base interactions energy: -584.804
where: short stacking energy: -238.269
Base-Backbone interact. energy: -0.654
local terms energy: -258.771053
where:
bonds (distance) C4'-P energy: -52.979
bonds (distance) P-C4' energy: -48.013
flat angles C4'-P-C4' energy: -58.470
flat angles P-C4'-P energy: -42.201
tors. eta vs tors. theta energy: -57.108
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -807.363105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.363105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.972979 (E_RNA)
where:
Base-Base interactions energy: -578.138
where: short stacking energy: -219.776
Base-Backbone interact. energy: -1.060
local terms energy: -232.775439
where:
bonds (distance) C4'-P energy: -47.221
bonds (distance) P-C4' energy: -41.585
flat angles C4'-P-C4' energy: -62.331
flat angles P-C4'-P energy: -38.976
tors. eta vs tors. theta energy: -42.663
Dist. restrs. and SS energy: 4.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1248.885538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.885538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.345938 (E_RNA)
where:
Base-Base interactions energy: -865.593
where: short stacking energy: -363.721
Base-Backbone interact. energy: -2.518
local terms energy: -381.234147
where:
bonds (distance) C4'-P energy: -68.558
bonds (distance) P-C4' energy: -70.491
flat angles C4'-P-C4' energy: -81.690
flat angles P-C4'-P energy: -53.432
tors. eta vs tors. theta energy: -107.063
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1200.377127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.377127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.361776 (E_RNA)
where:
Base-Base interactions energy: -852.206
where: short stacking energy: -341.791
Base-Backbone interact. energy: 0.935
local terms energy: -350.090782
where:
bonds (distance) C4'-P energy: -65.006
bonds (distance) P-C4' energy: -60.479
flat angles C4'-P-C4' energy: -74.684
flat angles P-C4'-P energy: -52.029
tors. eta vs tors. theta energy: -97.893
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1163.356095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.356095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.665570 (E_RNA)
where:
Base-Base interactions energy: -827.450
where: short stacking energy: -325.565
Base-Backbone interact. energy: -0.373
local terms energy: -335.842857
where:
bonds (distance) C4'-P energy: -65.358
bonds (distance) P-C4' energy: -64.706
flat angles C4'-P-C4' energy: -73.427
flat angles P-C4'-P energy: -49.074
tors. eta vs tors. theta energy: -83.278
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -1072.528937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.528937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.945013 (E_RNA)
where:
Base-Base interactions energy: -754.440
where: short stacking energy: -303.729
Base-Backbone interact. energy: 1.663
local terms energy: -320.167844
where:
bonds (distance) C4'-P energy: -68.541
bonds (distance) P-C4' energy: -67.946
flat angles C4'-P-C4' energy: -63.683
flat angles P-C4'-P energy: -37.562
tors. eta vs tors. theta energy: -82.436
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -1017.815630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.815630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.821961 (E_RNA)
where:
Base-Base interactions energy: -689.559
where: short stacking energy: -282.864
Base-Backbone interact. energy: -0.783
local terms energy: -328.479860
where:
bonds (distance) C4'-P energy: -62.914
bonds (distance) P-C4' energy: -59.898
flat angles C4'-P-C4' energy: -66.071
flat angles P-C4'-P energy: -54.356
tors. eta vs tors. theta energy: -85.241
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -1004.837787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.837787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.685563 (E_RNA)
where:
Base-Base interactions energy: -686.567
where: short stacking energy: -301.447
Base-Backbone interact. energy: -0.193
local terms energy: -318.925346
where:
bonds (distance) C4'-P energy: -55.747
bonds (distance) P-C4' energy: -57.778
flat angles C4'-P-C4' energy: -75.868
flat angles P-C4'-P energy: -47.219
tors. eta vs tors. theta energy: -82.313
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -967.951049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.951049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.609138 (E_RNA)
where:
Base-Base interactions energy: -682.138
where: short stacking energy: -288.404
Base-Backbone interact. energy: 1.879
local terms energy: -288.350787
where:
bonds (distance) C4'-P energy: -61.019
bonds (distance) P-C4' energy: -62.125
flat angles C4'-P-C4' energy: -66.524
flat angles P-C4'-P energy: -30.908
tors. eta vs tors. theta energy: -67.775
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -927.324162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.324162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.854984 (E_RNA)
where:
Base-Base interactions energy: -654.167
where: short stacking energy: -264.821
Base-Backbone interact. energy: 0.368
local terms energy: -274.056752
where:
bonds (distance) C4'-P energy: -58.065
bonds (distance) P-C4' energy: -67.983
flat angles C4'-P-C4' energy: -56.923
flat angles P-C4'-P energy: -27.652
tors. eta vs tors. theta energy: -63.434
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -844.987318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.987318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.148636 (E_RNA)
where:
Base-Base interactions energy: -588.001
where: short stacking energy: -239.362
Base-Backbone interact. energy: 0.884
local terms energy: -259.031735
where:
bonds (distance) C4'-P energy: -40.598
bonds (distance) P-C4' energy: -63.950
flat angles C4'-P-C4' energy: -54.937
flat angles P-C4'-P energy: -37.358
tors. eta vs tors. theta energy: -62.190
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -821.585802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.585802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.984908 (E_RNA)
where:
Base-Base interactions energy: -562.956
where: short stacking energy: -221.885
Base-Backbone interact. energy: -0.754
local terms energy: -260.274420
where:
bonds (distance) C4'-P energy: -58.279
bonds (distance) P-C4' energy: -50.049
flat angles C4'-P-C4' energy: -61.864
flat angles P-C4'-P energy: -39.895
tors. eta vs tors. theta energy: -50.187
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1242.346215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.346215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.043616 (E_RNA)
where:
Base-Base interactions energy: -873.731
where: short stacking energy: -356.163
Base-Backbone interact. energy: -1.656
local terms energy: -367.656940
where:
bonds (distance) C4'-P energy: -63.829
bonds (distance) P-C4' energy: -74.037
flat angles C4'-P-C4' energy: -73.305
flat angles P-C4'-P energy: -57.925
tors. eta vs tors. theta energy: -98.560
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1209.999267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.999267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.271656 (E_RNA)
where:
Base-Base interactions energy: -864.564
where: short stacking energy: -353.011
Base-Backbone interact. energy: 0.856
local terms energy: -346.563803
where:
bonds (distance) C4'-P energy: -54.703
bonds (distance) P-C4' energy: -68.531
flat angles C4'-P-C4' energy: -72.882
flat angles P-C4'-P energy: -53.182
tors. eta vs tors. theta energy: -97.266
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1167.021373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.021373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.287344 (E_RNA)
where:
Base-Base interactions energy: -809.386
where: short stacking energy: -313.149
Base-Backbone interact. energy: -0.855
local terms energy: -357.045745
where:
bonds (distance) C4'-P energy: -61.189
bonds (distance) P-C4' energy: -72.294
flat angles C4'-P-C4' energy: -78.495
flat angles P-C4'-P energy: -60.088
tors. eta vs tors. theta energy: -84.980
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -1054.598086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.598086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.284930 (E_RNA)
where:
Base-Base interactions energy: -733.571
where: short stacking energy: -316.998
Base-Backbone interact. energy: -1.558
local terms energy: -320.156494
where:
bonds (distance) C4'-P energy: -62.200
bonds (distance) P-C4' energy: -58.202
flat angles C4'-P-C4' energy: -70.431
flat angles P-C4'-P energy: -46.176
tors. eta vs tors. theta energy: -83.148
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -1019.316057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.316057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.837803 (E_RNA)
where:
Base-Base interactions energy: -711.031
where: short stacking energy: -301.352
Base-Backbone interact. energy: -0.923
local terms energy: -307.882970
where:
bonds (distance) C4'-P energy: -60.315
bonds (distance) P-C4' energy: -61.935
flat angles C4'-P-C4' energy: -70.925
flat angles P-C4'-P energy: -45.148
tors. eta vs tors. theta energy: -69.560
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -999.210554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.210554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.112656 (E_RNA)
where:
Base-Base interactions energy: -682.322
where: short stacking energy: -282.590
Base-Backbone interact. energy: -2.084
local terms energy: -315.707086
where:
bonds (distance) C4'-P energy: -58.607
bonds (distance) P-C4' energy: -60.025
flat angles C4'-P-C4' energy: -72.255
flat angles P-C4'-P energy: -51.370
tors. eta vs tors. theta energy: -73.450
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: 7, replica: 6
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -915.048326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.048326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.256227 (E_RNA)
where:
Base-Base interactions energy: -636.909
where: short stacking energy: -270.044
Base-Backbone interact. energy: -1.937
local terms energy: -277.409307
where:
bonds (distance) C4'-P energy: -56.216
bonds (distance) P-C4' energy: -56.510
flat angles C4'-P-C4' energy: -55.841
flat angles P-C4'-P energy: -37.650
tors. eta vs tors. theta energy: -71.192
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -923.065569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.065569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.650559 (E_RNA)
where:
Base-Base interactions energy: -634.593
where: short stacking energy: -275.380
Base-Backbone interact. energy: -0.305
local terms energy: -288.752472
where:
bonds (distance) C4'-P energy: -57.967
bonds (distance) P-C4' energy: -63.683
flat angles C4'-P-C4' energy: -59.742
flat angles P-C4'-P energy: -41.592
tors. eta vs tors. theta energy: -65.767
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -855.878564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.878564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.804505 (E_RNA)
where:
Base-Base interactions energy: -585.975
where: short stacking energy: -241.316
Base-Backbone interact. energy: 3.664
local terms energy: -275.493001
where:
bonds (distance) C4'-P energy: -47.055
bonds (distance) P-C4' energy: -55.391
flat angles C4'-P-C4' energy: -61.930
flat angles P-C4'-P energy: -48.490
tors. eta vs tors. theta energy: -62.626
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: 10, replica: 3
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -801.190923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.190923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.641204 (E_RNA)
where:
Base-Base interactions energy: -547.896
where: short stacking energy: -215.157
Base-Backbone interact. energy: -0.042
local terms energy: -257.703183
where:
bonds (distance) C4'-P energy: -46.584
bonds (distance) P-C4' energy: -59.975
flat angles C4'-P-C4' energy: -65.425
flat angles P-C4'-P energy: -38.778
tors. eta vs tors. theta energy: -46.940
Dist. restrs. and SS energy: 4.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1233.729786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.729786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.041145 (E_RNA)
where:
Base-Base interactions energy: -850.102
where: short stacking energy: -350.391
Base-Backbone interact. energy: -1.688
local terms energy: -382.251055
where:
bonds (distance) C4'-P energy: -69.552
bonds (distance) P-C4' energy: -77.604
flat angles C4'-P-C4' energy: -78.709
flat angles P-C4'-P energy: -57.797
tors. eta vs tors. theta energy: -98.590
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1188.223158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.223158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.031103 (E_RNA)
where:
Base-Base interactions energy: -830.664
where: short stacking energy: -337.860
Base-Backbone interact. energy: -1.442
local terms energy: -356.925491
where:
bonds (distance) C4'-P energy: -71.228
bonds (distance) P-C4' energy: -59.839
flat angles C4'-P-C4' energy: -77.626
flat angles P-C4'-P energy: -55.839
tors. eta vs tors. theta energy: -92.392
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1159.737915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.737915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.201984 (E_RNA)
where:
Base-Base interactions energy: -822.335
where: short stacking energy: -335.394
Base-Backbone interact. energy: -1.335
local terms energy: -336.532774
where:
bonds (distance) C4'-P energy: -63.878
bonds (distance) P-C4' energy: -66.701
flat angles C4'-P-C4' energy: -66.221
flat angles P-C4'-P energy: -50.062
tors. eta vs tors. theta energy: -89.670
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1047.858779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.858779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.590123 (E_RNA)
where:
Base-Base interactions energy: -728.193
where: short stacking energy: -302.081
Base-Backbone interact. energy: 2.049
local terms energy: -322.446007
where:
bonds (distance) C4'-P energy: -66.073
bonds (distance) P-C4' energy: -57.630
flat angles C4'-P-C4' energy: -76.152
flat angles P-C4'-P energy: -44.190
tors. eta vs tors. theta energy: -78.401
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1042.391941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.391941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.998033 (E_RNA)
where:
Base-Base interactions energy: -728.274
where: short stacking energy: -311.630
Base-Backbone interact. energy: -1.044
local terms energy: -313.680846
where:
bonds (distance) C4'-P energy: -51.735
bonds (distance) P-C4' energy: -58.993
flat angles C4'-P-C4' energy: -68.572
flat angles P-C4'-P energy: -39.176
tors. eta vs tors. theta energy: -95.204
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -1004.408466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.408466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.259434 (E_RNA)
where:
Base-Base interactions energy: -698.127
where: short stacking energy: -289.324
Base-Backbone interact. energy: -2.563
local terms energy: -304.569389
where:
bonds (distance) C4'-P energy: -60.023
bonds (distance) P-C4' energy: -50.693
flat angles C4'-P-C4' energy: -73.018
flat angles P-C4'-P energy: -48.360
tors. eta vs tors. theta energy: -72.476
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -921.294461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.294461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.431718 (E_RNA)
where:
Base-Base interactions energy: -657.887
where: short stacking energy: -268.201
Base-Backbone interact. energy: -0.371
local terms energy: -264.632945
where:
bonds (distance) C4'-P energy: -48.026
bonds (distance) P-C4' energy: -56.877
flat angles C4'-P-C4' energy: -53.615
flat angles P-C4'-P energy: -38.417
tors. eta vs tors. theta energy: -67.698
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -973.919005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.919005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.871630 (E_RNA)
where:
Base-Base interactions energy: -685.241
where: short stacking energy: -290.689
Base-Backbone interact. energy: -1.111
local terms energy: -288.520357
where:
bonds (distance) C4'-P energy: -52.301
bonds (distance) P-C4' energy: -49.105
flat angles C4'-P-C4' energy: -64.687
flat angles P-C4'-P energy: -49.909
tors. eta vs tors. theta energy: -72.519
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: 9, replica: 3
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -837.238701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.238701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.256743 (E_RNA)
where:
Base-Base interactions energy: -599.429
where: short stacking energy: -239.475
Base-Backbone interact. energy: 0.546
local terms energy: -240.315286
where:
bonds (distance) C4'-P energy: -51.996
bonds (distance) P-C4' energy: -50.195
flat angles C4'-P-C4' energy: -54.704
flat angles P-C4'-P energy: -36.558
tors. eta vs tors. theta energy: -46.862
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -833.338507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.338507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.196508 (E_RNA)
where:
Base-Base interactions energy: -582.207
where: short stacking energy: -248.450
Base-Backbone interact. energy: 2.678
local terms energy: -254.666581
where:
bonds (distance) C4'-P energy: -40.576
bonds (distance) P-C4' energy: -45.852
flat angles C4'-P-C4' energy: -60.874
flat angles P-C4'-P energy: -46.988
tors. eta vs tors. theta energy: -60.377
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1240.875167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.875167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.243435 (E_RNA)
where:
Base-Base interactions energy: -870.535
where: short stacking energy: -355.445
Base-Backbone interact. energy: -0.976
local terms energy: -369.732309
where:
bonds (distance) C4'-P energy: -63.715
bonds (distance) P-C4' energy: -64.772
flat angles C4'-P-C4' energy: -82.012
flat angles P-C4'-P energy: -55.082
tors. eta vs tors. theta energy: -104.151
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1225.433974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.433974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.947934 (E_RNA)
where:
Base-Base interactions energy: -850.294
where: short stacking energy: -352.165
Base-Backbone interact. energy: -1.096
local terms energy: -374.557883
where:
bonds (distance) C4'-P energy: -64.768
bonds (distance) P-C4' energy: -65.738
flat angles C4'-P-C4' energy: -84.446
flat angles P-C4'-P energy: -60.589
tors. eta vs tors. theta energy: -99.016
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1155.357347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.357347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.052288 (E_RNA)
where:
Base-Base interactions energy: -823.107
where: short stacking energy: -329.590
Base-Backbone interact. energy: 3.888
local terms energy: -336.833016
where:
bonds (distance) C4'-P energy: -70.553
bonds (distance) P-C4' energy: -63.704
flat angles C4'-P-C4' energy: -67.752
flat angles P-C4'-P energy: -48.952
tors. eta vs tors. theta energy: -85.871
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -1084.974394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.974394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.083884 (E_RNA)
where:
Base-Base interactions energy: -744.547
where: short stacking energy: -324.840
Base-Backbone interact. energy: 0.093
local terms energy: -341.629619
where:
bonds (distance) C4'-P energy: -63.325
bonds (distance) P-C4' energy: -71.443
flat angles C4'-P-C4' energy: -68.487
flat angles P-C4'-P energy: -50.416
tors. eta vs tors. theta energy: -87.958
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -1045.688420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.688420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.872788 (E_RNA)
where:
Base-Base interactions energy: -738.628
where: short stacking energy: -304.506
Base-Backbone interact. energy: -0.451
local terms energy: -307.794188
where:
bonds (distance) C4'-P energy: -47.613
bonds (distance) P-C4' energy: -64.026
flat angles C4'-P-C4' energy: -74.467
flat angles P-C4'-P energy: -39.666
tors. eta vs tors. theta energy: -82.023
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -992.567483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.567483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.653476 (E_RNA)
where:
Base-Base interactions energy: -675.956
where: short stacking energy: -291.614
Base-Backbone interact. energy: -0.625
local terms energy: -318.073066
where:
bonds (distance) C4'-P energy: -67.123
bonds (distance) P-C4' energy: -51.142
flat angles C4'-P-C4' energy: -73.425
flat angles P-C4'-P energy: -40.356
tors. eta vs tors. theta energy: -86.027
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: 7, replica: 8
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -969.340867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.340867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.980643 (E_RNA)
where:
Base-Base interactions energy: -689.877
where: short stacking energy: -272.364
Base-Backbone interact. energy: -0.199
local terms energy: -279.904980
where:
bonds (distance) C4'-P energy: -46.973
bonds (distance) P-C4' energy: -62.265
flat angles C4'-P-C4' energy: -65.617
flat angles P-C4'-P energy: -36.285
tors. eta vs tors. theta energy: -68.765
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -919.286321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.286321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.339400 (E_RNA)
where:
Base-Base interactions energy: -641.450
where: short stacking energy: -260.559
Base-Backbone interact. energy: -1.282
local terms energy: -277.607520
where:
bonds (distance) C4'-P energy: -53.839
bonds (distance) P-C4' energy: -58.262
flat angles C4'-P-C4' energy: -55.816
flat angles P-C4'-P energy: -49.379
tors. eta vs tors. theta energy: -60.312
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -832.824398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.824398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.161354 (E_RNA)
where:
Base-Base interactions energy: -577.917
where: short stacking energy: -227.132
Base-Backbone interact. energy: 7.545
local terms energy: -267.788882
where:
bonds (distance) C4'-P energy: -51.032
bonds (distance) P-C4' energy: -69.345
flat angles C4'-P-C4' energy: -55.570
flat angles P-C4'-P energy: -36.735
tors. eta vs tors. theta energy: -55.107
Dist. restrs. and SS energy: 5.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -810.648763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.648763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.043494 (E_RNA)
where:
Base-Base interactions energy: -572.608
where: short stacking energy: -235.691
Base-Backbone interact. energy: -1.377
local terms energy: -238.058485
where:
bonds (distance) C4'-P energy: -44.540
bonds (distance) P-C4' energy: -54.757
flat angles C4'-P-C4' energy: -59.916
flat angles P-C4'-P energy: -30.235
tors. eta vs tors. theta energy: -48.611
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1223.629043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.629043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.303425 (E_RNA)
where:
Base-Base interactions energy: -873.061
where: short stacking energy: -347.378
Base-Backbone interact. energy: -0.381
local terms energy: -350.861754
where:
bonds (distance) C4'-P energy: -66.887
bonds (distance) P-C4' energy: -65.682
flat angles C4'-P-C4' energy: -75.496
flat angles P-C4'-P energy: -49.928
tors. eta vs tors. theta energy: -92.868
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1196.955930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.955930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.725301 (E_RNA)
where:
Base-Base interactions energy: -840.193
where: short stacking energy: -345.853
Base-Backbone interact. energy: -0.204
local terms energy: -357.328414
where:
bonds (distance) C4'-P energy: -66.369
bonds (distance) P-C4' energy: -67.143
flat angles C4'-P-C4' energy: -77.024
flat angles P-C4'-P energy: -48.068
tors. eta vs tors. theta energy: -98.724
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1188.298485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.298485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.709495 (E_RNA)
where:
Base-Base interactions energy: -842.006
where: short stacking energy: -335.801
Base-Backbone interact. energy: -1.813
local terms energy: -344.891323
where:
bonds (distance) C4'-P energy: -54.559
bonds (distance) P-C4' energy: -70.865
flat angles C4'-P-C4' energy: -82.251
flat angles P-C4'-P energy: -46.806
tors. eta vs tors. theta energy: -90.411
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1087.144915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.144915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.897274 (E_RNA)
where:
Base-Base interactions energy: -772.787
where: short stacking energy: -320.329
Base-Backbone interact. energy: -1.550
local terms energy: -314.902949
where:
bonds (distance) C4'-P energy: -50.824
bonds (distance) P-C4' energy: -68.863
flat angles C4'-P-C4' energy: -67.795
flat angles P-C4'-P energy: -44.858
tors. eta vs tors. theta energy: -82.563
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -1061.098073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.098073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.843961 (E_RNA)
where:
Base-Base interactions energy: -750.575
where: short stacking energy: -310.069
Base-Backbone interact. energy: -1.215
local terms energy: -310.053346
where:
bonds (distance) C4'-P energy: -51.069
bonds (distance) P-C4' energy: -52.084
flat angles C4'-P-C4' energy: -72.717
flat angles P-C4'-P energy: -50.808
tors. eta vs tors. theta energy: -83.375
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -976.504522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.504522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.124870 (E_RNA)
where:
Base-Base interactions energy: -675.868
where: short stacking energy: -293.095
Base-Backbone interact. energy: -1.540
local terms energy: -299.716883
where:
bonds (distance) C4'-P energy: -55.765
bonds (distance) P-C4' energy: -52.893
flat angles C4'-P-C4' energy: -62.364
flat angles P-C4'-P energy: -43.533
tors. eta vs tors. theta energy: -85.161
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -980.837076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.837076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.366552 (E_RNA)
where:
Base-Base interactions energy: -694.062
where: short stacking energy: -285.033
Base-Backbone interact. energy: 0.647
local terms energy: -288.660577
where:
bonds (distance) C4'-P energy: -47.432
bonds (distance) P-C4' energy: -50.669
flat angles C4'-P-C4' energy: -68.999
flat angles P-C4'-P energy: -46.024
tors. eta vs tors. theta energy: -75.537
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -935.592232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.592232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.160110 (E_RNA)
where:
Base-Base interactions energy: -635.446
where: short stacking energy: -254.258
Base-Backbone interact. energy: -1.964
local terms energy: -299.923103
where:
bonds (distance) C4'-P energy: -56.804
bonds (distance) P-C4' energy: -56.953
flat angles C4'-P-C4' energy: -73.497
flat angles P-C4'-P energy: -45.971
tors. eta vs tors. theta energy: -66.698
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -830.880537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.880537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.096048 (E_RNA)
where:
Base-Base interactions energy: -552.614
where: short stacking energy: -224.438
Base-Backbone interact. energy: -1.684
local terms energy: -279.797873
where:
bonds (distance) C4'-P energy: -63.431
bonds (distance) P-C4' energy: -67.072
flat angles C4'-P-C4' energy: -59.705
flat angles P-C4'-P energy: -48.786
tors. eta vs tors. theta energy: -40.803
Dist. restrs. and SS energy: 3.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -806.206891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.206891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.709921 (E_RNA)
where:
Base-Base interactions energy: -555.383
where: short stacking energy: -225.690
Base-Backbone interact. energy: 9.493
local terms energy: -264.819920
where:
bonds (distance) C4'-P energy: -49.085
bonds (distance) P-C4' energy: -65.344
flat angles C4'-P-C4' energy: -62.224
flat angles P-C4'-P energy: -46.565
tors. eta vs tors. theta energy: -41.602
Dist. restrs. and SS energy: 4.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1225.237479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.237479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.832663 (E_RNA)
where:
Base-Base interactions energy: -845.672
where: short stacking energy: -323.751
Base-Backbone interact. energy: -1.983
local terms energy: -378.177808
where:
bonds (distance) C4'-P energy: -76.526
bonds (distance) P-C4' energy: -74.233
flat angles C4'-P-C4' energy: -77.103
flat angles P-C4'-P energy: -52.765
tors. eta vs tors. theta energy: -97.551
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1207.167572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.167572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.009685 (E_RNA)
where:
Base-Base interactions energy: -855.660
where: short stacking energy: -330.129
Base-Backbone interact. energy: -0.825
local terms energy: -351.524536
where:
bonds (distance) C4'-P energy: -57.716
bonds (distance) P-C4' energy: -67.187
flat angles C4'-P-C4' energy: -79.459
flat angles P-C4'-P energy: -48.618
tors. eta vs tors. theta energy: -98.545
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1151.580083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.580083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.704892 (E_RNA)
where:
Base-Base interactions energy: -808.900
where: short stacking energy: -326.911
Base-Backbone interact. energy: 0.063
local terms energy: -343.868495
where:
bonds (distance) C4'-P energy: -55.593
bonds (distance) P-C4' energy: -68.973
flat angles C4'-P-C4' energy: -78.475
flat angles P-C4'-P energy: -45.453
tors. eta vs tors. theta energy: -95.374
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1097.592709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.592709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.518046 (E_RNA)
where:
Base-Base interactions energy: -769.508
where: short stacking energy: -315.832
Base-Backbone interact. energy: -1.552
local terms energy: -327.457687
where:
bonds (distance) C4'-P energy: -65.330
bonds (distance) P-C4' energy: -61.699
flat angles C4'-P-C4' energy: -75.346
flat angles P-C4'-P energy: -38.583
tors. eta vs tors. theta energy: -86.500
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1045.047283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.047283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.999286 (E_RNA)
where:
Base-Base interactions energy: -732.038
where: short stacking energy: -300.254
Base-Backbone interact. energy: -0.812
local terms energy: -313.148984
where:
bonds (distance) C4'-P energy: -65.219
bonds (distance) P-C4' energy: -59.732
flat angles C4'-P-C4' energy: -63.906
flat angles P-C4'-P energy: -46.251
tors. eta vs tors. theta energy: -78.041
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -973.472092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.472092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.964788 (E_RNA)
where:
Base-Base interactions energy: -662.842
where: short stacking energy: -278.093
Base-Backbone interact. energy: -1.486
local terms energy: -309.636670
where:
bonds (distance) C4'-P energy: -59.033
bonds (distance) P-C4' energy: -58.349
flat angles C4'-P-C4' energy: -71.060
flat angles P-C4'-P energy: -43.212
tors. eta vs tors. theta energy: -77.984
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -963.661222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.661222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.045313 (E_RNA)
where:
Base-Base interactions energy: -663.933
where: short stacking energy: -273.981
Base-Backbone interact. energy: -1.119
local terms energy: -301.595500
where:
bonds (distance) C4'-P energy: -65.024
bonds (distance) P-C4' energy: -62.556
flat angles C4'-P-C4' energy: -71.134
flat angles P-C4'-P energy: -24.723
tors. eta vs tors. theta energy: -78.159
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -852.258300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.258300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.288563 (E_RNA)
where:
Base-Base interactions energy: -582.794
where: short stacking energy: -242.784
Base-Backbone interact. energy: 0.242
local terms energy: -275.736421
where:
bonds (distance) C4'-P energy: -53.190
bonds (distance) P-C4' energy: -63.009
flat angles C4'-P-C4' energy: -53.765
flat angles P-C4'-P energy: -48.885
tors. eta vs tors. theta energy: -56.887
Dist. restrs. and SS energy: 6.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -903.484690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.484690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.671046 (E_RNA)
where:
Base-Base interactions energy: -621.165
where: short stacking energy: -264.828
Base-Backbone interact. energy: 4.848
local terms energy: -288.355011
where:
bonds (distance) C4'-P energy: -46.935
bonds (distance) P-C4' energy: -67.907
flat angles C4'-P-C4' energy: -65.814
flat angles P-C4'-P energy: -42.073
tors. eta vs tors. theta energy: -65.626
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -819.506852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.506852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.807281 (E_RNA)
where:
Base-Base interactions energy: -573.850
where: short stacking energy: -244.517
Base-Backbone interact. energy: -0.467
local terms energy: -247.490103
where:
bonds (distance) C4'-P energy: -50.878
bonds (distance) P-C4' energy: -53.468
flat angles C4'-P-C4' energy: -57.861
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -61.983
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1237.036285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.036285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.183112 (E_RNA)
where:
Base-Base interactions energy: -876.978
where: short stacking energy: -362.547
Base-Backbone interact. energy: -0.419
local terms energy: -359.785545
where:
bonds (distance) C4'-P energy: -64.935
bonds (distance) P-C4' energy: -66.876
flat angles C4'-P-C4' energy: -74.803
flat angles P-C4'-P energy: -49.362
tors. eta vs tors. theta energy: -103.810
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1200.952445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.952445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.188417 (E_RNA)
where:
Base-Base interactions energy: -846.620
where: short stacking energy: -352.654
Base-Backbone interact. energy: 1.139
local terms energy: -355.706771
where:
bonds (distance) C4'-P energy: -66.355
bonds (distance) P-C4' energy: -62.846
flat angles C4'-P-C4' energy: -73.162
flat angles P-C4'-P energy: -50.493
tors. eta vs tors. theta energy: -102.850
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1122.157950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.157950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.747721 (E_RNA)
where:
Base-Base interactions energy: -779.007
where: short stacking energy: -323.713
Base-Backbone interact. energy: 2.130
local terms energy: -346.312527
where:
bonds (distance) C4'-P energy: -66.329
bonds (distance) P-C4' energy: -67.488
flat angles C4'-P-C4' energy: -77.528
flat angles P-C4'-P energy: -48.969
tors. eta vs tors. theta energy: -85.999
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1139.905628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.905628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.547233 (E_RNA)
where:
Base-Base interactions energy: -805.208
where: short stacking energy: -304.031
Base-Backbone interact. energy: -0.019
local terms energy: -335.319658
where:
bonds (distance) C4'-P energy: -53.278
bonds (distance) P-C4' energy: -70.342
flat angles C4'-P-C4' energy: -74.471
flat angles P-C4'-P energy: -54.591
tors. eta vs tors. theta energy: -82.637
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1020.045473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.045473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.718021 (E_RNA)
where:
Base-Base interactions energy: -720.304
where: short stacking energy: -308.276
Base-Backbone interact. energy: -1.154
local terms energy: -299.259998
where:
bonds (distance) C4'-P energy: -47.787
bonds (distance) P-C4' energy: -48.847
flat angles C4'-P-C4' energy: -72.084
flat angles P-C4'-P energy: -49.836
tors. eta vs tors. theta energy: -80.706
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -955.619796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.619796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.749943 (E_RNA)
where:
Base-Base interactions energy: -659.453
where: short stacking energy: -280.825
Base-Backbone interact. energy: -1.024
local terms energy: -297.272989
where:
bonds (distance) C4'-P energy: -52.327
bonds (distance) P-C4' energy: -63.097
flat angles C4'-P-C4' energy: -68.038
flat angles P-C4'-P energy: -45.788
tors. eta vs tors. theta energy: -68.023
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -947.584428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.584428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.125923 (E_RNA)
where:
Base-Base interactions energy: -656.385
where: short stacking energy: -263.251
Base-Backbone interact. energy: -0.186
local terms energy: -291.555451
where:
bonds (distance) C4'-P energy: -50.470
bonds (distance) P-C4' energy: -70.638
flat angles C4'-P-C4' energy: -64.821
flat angles P-C4'-P energy: -40.698
tors. eta vs tors. theta energy: -64.929
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -858.966185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.966185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.149664 (E_RNA)
where:
Base-Base interactions energy: -588.151
where: short stacking energy: -256.525
Base-Backbone interact. energy: 0.258
local terms energy: -278.256702
where:
bonds (distance) C4'-P energy: -51.395
bonds (distance) P-C4' energy: -54.595
flat angles C4'-P-C4' energy: -67.583
flat angles P-C4'-P energy: -39.016
tors. eta vs tors. theta energy: -65.667
Dist. restrs. and SS energy: 7.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -868.023151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.023151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.865817 (E_RNA)
where:
Base-Base interactions energy: -605.890
where: short stacking energy: -255.624
Base-Backbone interact. energy: -1.156
local terms energy: -262.819146
where:
bonds (distance) C4'-P energy: -35.849
bonds (distance) P-C4' energy: -63.951
flat angles C4'-P-C4' energy: -53.389
flat angles P-C4'-P energy: -46.711
tors. eta vs tors. theta energy: -62.920
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -812.760102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.760102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.513866 (E_RNA)
where:
Base-Base interactions energy: -560.453
where: short stacking energy: -242.206
Base-Backbone interact. energy: 1.268
local terms energy: -255.329444
where:
bonds (distance) C4'-P energy: -51.984
bonds (distance) P-C4' energy: -51.134
flat angles C4'-P-C4' energy: -54.982
flat angles P-C4'-P energy: -37.766
tors. eta vs tors. theta energy: -59.463
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: 1, replica: 10
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1217.845935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.845935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.988577 (E_RNA)
where:
Base-Base interactions energy: -856.969
where: short stacking energy: -336.515
Base-Backbone interact. energy: -0.755
local terms energy: -360.264465
where:
bonds (distance) C4'-P energy: -63.990
bonds (distance) P-C4' energy: -71.204
flat angles C4'-P-C4' energy: -72.868
flat angles P-C4'-P energy: -55.710
tors. eta vs tors. theta energy: -96.493
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1220.867627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.867627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.619248 (E_RNA)
where:
Base-Base interactions energy: -869.275
where: short stacking energy: -355.193
Base-Backbone interact. energy: 0.882
local terms energy: -353.226728
where:
bonds (distance) C4'-P energy: -57.998
bonds (distance) P-C4' energy: -65.415
flat angles C4'-P-C4' energy: -79.959
flat angles P-C4'-P energy: -48.064
tors. eta vs tors. theta energy: -101.792
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1112.512210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.512210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.067221 (E_RNA)
where:
Base-Base interactions energy: -780.821
where: short stacking energy: -323.765
Base-Backbone interact. energy: -1.589
local terms energy: -330.845931
where:
bonds (distance) C4'-P energy: -60.872
bonds (distance) P-C4' energy: -53.525
flat angles C4'-P-C4' energy: -72.940
flat angles P-C4'-P energy: -53.031
tors. eta vs tors. theta energy: -90.479
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1124.375328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.375328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.262324 (E_RNA)
where:
Base-Base interactions energy: -778.579
where: short stacking energy: -321.967
Base-Backbone interact. energy: -1.118
local terms energy: -345.565110
where:
bonds (distance) C4'-P energy: -66.866
bonds (distance) P-C4' energy: -69.157
flat angles C4'-P-C4' energy: -67.409
flat angles P-C4'-P energy: -51.128
tors. eta vs tors. theta energy: -91.005
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -1018.649104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.649104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.856648 (E_RNA)
where:
Base-Base interactions energy: -689.567
where: short stacking energy: -301.140
Base-Backbone interact. energy: -1.852
local terms energy: -328.559205
where:
bonds (distance) C4'-P energy: -69.048
bonds (distance) P-C4' energy: -61.785
flat angles C4'-P-C4' energy: -69.337
flat angles P-C4'-P energy: -47.427
tors. eta vs tors. theta energy: -80.962
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -956.748491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.748491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.867129 (E_RNA)
where:
Base-Base interactions energy: -649.500
where: short stacking energy: -280.795
Base-Backbone interact. energy: -0.784
local terms energy: -307.601972
where:
bonds (distance) C4'-P energy: -51.508
bonds (distance) P-C4' energy: -63.600
flat angles C4'-P-C4' energy: -71.296
flat angles P-C4'-P energy: -40.355
tors. eta vs tors. theta energy: -80.841
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -942.331666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.331666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.245471 (E_RNA)
where:
Base-Base interactions energy: -638.997
where: short stacking energy: -264.234
Base-Backbone interact. energy: 2.423
local terms energy: -307.671694
where:
bonds (distance) C4'-P energy: -61.134
bonds (distance) P-C4' energy: -68.661
flat angles C4'-P-C4' energy: -62.490
flat angles P-C4'-P energy: -44.408
tors. eta vs tors. theta energy: -70.979
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: 8, replica: 6
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -909.130450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.130450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.931403 (E_RNA)
where:
Base-Base interactions energy: -629.542
where: short stacking energy: -266.114
Base-Backbone interact. energy: -0.728
local terms energy: -281.323043
where:
bonds (distance) C4'-P energy: -50.098
bonds (distance) P-C4' energy: -57.184
flat angles C4'-P-C4' energy: -67.727
flat angles P-C4'-P energy: -42.224
tors. eta vs tors. theta energy: -64.090
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -832.531242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.531242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.253348 (E_RNA)
where:
Base-Base interactions energy: -562.031
where: short stacking energy: -227.109
Base-Backbone interact. energy: -1.351
local terms energy: -272.871117
where:
bonds (distance) C4'-P energy: -44.927
bonds (distance) P-C4' energy: -64.895
flat angles C4'-P-C4' energy: -64.487
flat angles P-C4'-P energy: -43.391
tors. eta vs tors. theta energy: -55.171
Dist. restrs. and SS energy: 3.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -812.128815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.128815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.605477 (E_RNA)
where:
Base-Base interactions energy: -561.390
where: short stacking energy: -223.331
Base-Backbone interact. energy: -0.985
local terms energy: -251.230713
where:
bonds (distance) C4'-P energy: -44.842
bonds (distance) P-C4' energy: -54.082
flat angles C4'-P-C4' energy: -70.738
flat angles P-C4'-P energy: -33.002
tors. eta vs tors. theta energy: -48.566
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: 1, replica: 10
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1230.270892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.270892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.500026 (E_RNA)
where:
Base-Base interactions energy: -868.845
where: short stacking energy: -356.079
Base-Backbone interact. energy: 2.163
local terms energy: -363.818418
where:
bonds (distance) C4'-P energy: -64.690
bonds (distance) P-C4' energy: -73.944
flat angles C4'-P-C4' energy: -72.832
flat angles P-C4'-P energy: -53.720
tors. eta vs tors. theta energy: -98.633
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1218.278934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.278934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.883701 (E_RNA)
where:
Base-Base interactions energy: -856.710
where: short stacking energy: -356.578
Base-Backbone interact. energy: 0.338
local terms energy: -362.512238
where:
bonds (distance) C4'-P energy: -63.097
bonds (distance) P-C4' energy: -67.559
flat angles C4'-P-C4' energy: -76.895
flat angles P-C4'-P energy: -54.761
tors. eta vs tors. theta energy: -100.201
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1127.440709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.440709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.380333 (E_RNA)
where:
Base-Base interactions energy: -778.452
where: short stacking energy: -323.167
Base-Backbone interact. energy: -0.375
local terms energy: -349.553110
where:
bonds (distance) C4'-P energy: -63.346
bonds (distance) P-C4' energy: -70.171
flat angles C4'-P-C4' energy: -69.389
flat angles P-C4'-P energy: -54.060
tors. eta vs tors. theta energy: -92.586
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1127.472018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.472018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.148865 (E_RNA)
where:
Base-Base interactions energy: -804.224
where: short stacking energy: -331.989
Base-Backbone interact. energy: -0.545
local terms energy: -324.380078
where:
bonds (distance) C4'-P energy: -62.931
bonds (distance) P-C4' energy: -63.673
flat angles C4'-P-C4' energy: -67.154
flat angles P-C4'-P energy: -46.541
tors. eta vs tors. theta energy: -84.081
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: 9
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1009.518046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.518046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.936776 (E_RNA)
where:
Base-Base interactions energy: -702.549
where: short stacking energy: -284.305
Base-Backbone interact. energy: -1.570
local terms energy: -305.817532
where:
bonds (distance) C4'-P energy: -47.758
bonds (distance) P-C4' energy: -68.319
flat angles C4'-P-C4' energy: -66.033
flat angles P-C4'-P energy: -49.379
tors. eta vs tors. theta energy: -74.329
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -971.689451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.689451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.154815 (E_RNA)
where:
Base-Base interactions energy: -671.840
where: short stacking energy: -289.021
Base-Backbone interact. energy: 1.528
local terms energy: -301.843639
where:
bonds (distance) C4'-P energy: -51.333
bonds (distance) P-C4' energy: -58.363
flat angles C4'-P-C4' energy: -70.621
flat angles P-C4'-P energy: -50.170
tors. eta vs tors. theta energy: -71.357
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -953.233372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.233372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.553551 (E_RNA)
where:
Base-Base interactions energy: -651.191
where: short stacking energy: -274.101
Base-Backbone interact. energy: -0.891
local terms energy: -301.471917
where:
bonds (distance) C4'-P energy: -50.623
bonds (distance) P-C4' energy: -61.686
flat angles C4'-P-C4' energy: -71.015
flat angles P-C4'-P energy: -53.313
tors. eta vs tors. theta energy: -64.836
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -923.943017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.943017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.129819 (E_RNA)
where:
Base-Base interactions energy: -643.636
where: short stacking energy: -270.019
Base-Backbone interact. energy: -1.593
local terms energy: -279.901307
where:
bonds (distance) C4'-P energy: -47.196
bonds (distance) P-C4' energy: -55.169
flat angles C4'-P-C4' energy: -59.119
flat angles P-C4'-P energy: -49.834
tors. eta vs tors. theta energy: -68.583
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: 9, replica: 3
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -852.672794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.672794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.520635 (E_RNA)
where:
Base-Base interactions energy: -602.882
where: short stacking energy: -242.026
Base-Backbone interact. energy: -1.615
local terms energy: -250.024166
where:
bonds (distance) C4'-P energy: -45.612
bonds (distance) P-C4' energy: -57.735
flat angles C4'-P-C4' energy: -58.388
flat angles P-C4'-P energy: -36.626
tors. eta vs tors. theta energy: -51.663
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: 10, replica: 5
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -793.660108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.660108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.885052 (E_RNA)
where:
Base-Base interactions energy: -562.537
where: short stacking energy: -216.627
Base-Backbone interact. energy: 0.683
local terms energy: -234.031250
where:
bonds (distance) C4'-P energy: -52.025
bonds (distance) P-C4' energy: -54.857
flat angles C4'-P-C4' energy: -55.854
flat angles P-C4'-P energy: -27.714
tors. eta vs tors. theta energy: -43.580
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: 1, replica: 10
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1213.755884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.755884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.244338 (E_RNA)
where:
Base-Base interactions energy: -846.313
where: short stacking energy: -346.767
Base-Backbone interact. energy: 1.772
local terms energy: -369.702915
where:
bonds (distance) C4'-P energy: -70.661
bonds (distance) P-C4' energy: -69.734
flat angles C4'-P-C4' energy: -73.016
flat angles P-C4'-P energy: -61.726
tors. eta vs tors. theta energy: -94.566
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1200.202676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.202676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.938279 (E_RNA)
where:
Base-Base interactions energy: -849.642
where: short stacking energy: -341.260
Base-Backbone interact. energy: -0.469
local terms energy: -350.826774
where:
bonds (distance) C4'-P energy: -60.615
bonds (distance) P-C4' energy: -63.084
flat angles C4'-P-C4' energy: -84.494
flat angles P-C4'-P energy: -49.996
tors. eta vs tors. theta energy: -92.638
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1120.590854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.590854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.979813 (E_RNA)
where:
Base-Base interactions energy: -753.490
where: short stacking energy: -315.425
Base-Backbone interact. energy: -1.194
local terms energy: -366.295586
where:
bonds (distance) C4'-P energy: -76.497
bonds (distance) P-C4' energy: -68.837
flat angles C4'-P-C4' energy: -71.364
flat angles P-C4'-P energy: -56.384
tors. eta vs tors. theta energy: -93.213
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1118.686123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.686123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.331082 (E_RNA)
where:
Base-Base interactions energy: -777.391
where: short stacking energy: -314.136
Base-Backbone interact. energy: -1.959
local terms energy: -339.981576
where:
bonds (distance) C4'-P energy: -60.279
bonds (distance) P-C4' energy: -62.329
flat angles C4'-P-C4' energy: -75.180
flat angles P-C4'-P energy: -52.727
tors. eta vs tors. theta energy: -89.467
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1030.741804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.741804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.907724 (E_RNA)
where:
Base-Base interactions energy: -710.438
where: short stacking energy: -307.833
Base-Backbone interact. energy: -1.013
local terms energy: -319.456717
where:
bonds (distance) C4'-P energy: -65.987
bonds (distance) P-C4' energy: -55.890
flat angles C4'-P-C4' energy: -65.694
flat angles P-C4'-P energy: -49.942
tors. eta vs tors. theta energy: -81.944
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -977.702231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.702231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.556837 (E_RNA)
where:
Base-Base interactions energy: -677.905
where: short stacking energy: -275.729
Base-Backbone interact. energy: -0.903
local terms energy: -299.748457
where:
bonds (distance) C4'-P energy: -44.085
bonds (distance) P-C4' energy: -60.281
flat angles C4'-P-C4' energy: -67.120
flat angles P-C4'-P energy: -49.220
tors. eta vs tors. theta energy: -79.042
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -930.151603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.151603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.972072 (E_RNA)
where:
Base-Base interactions energy: -633.715
where: short stacking energy: -273.730
Base-Backbone interact. energy: -0.509
local terms energy: -296.748415
where:
bonds (distance) C4'-P energy: -68.585
bonds (distance) P-C4' energy: -51.380
flat angles C4'-P-C4' energy: -61.564
flat angles P-C4'-P energy: -47.374
tors. eta vs tors. theta energy: -67.846
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -897.386518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.386518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.053758 (E_RNA)
where:
Base-Base interactions energy: -630.773
where: short stacking energy: -258.728
Base-Backbone interact. energy: 1.330
local terms energy: -268.611297
where:
bonds (distance) C4'-P energy: -52.556
bonds (distance) P-C4' energy: -48.564
flat angles C4'-P-C4' energy: -62.576
flat angles P-C4'-P energy: -42.646
tors. eta vs tors. theta energy: -62.270
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -793.613891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.613891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.513307 (E_RNA)
where:
Base-Base interactions energy: -550.236
where: short stacking energy: -221.883
Base-Backbone interact. energy: -0.980
local terms energy: -249.297182
where:
bonds (distance) C4'-P energy: -51.136
bonds (distance) P-C4' energy: -59.943
flat angles C4'-P-C4' energy: -53.139
flat angles P-C4'-P energy: -37.515
tors. eta vs tors. theta energy: -47.565
Dist. restrs. and SS energy: 6.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -760.145950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.145950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.614595 (E_RNA)
where:
Base-Base interactions energy: -543.217
where: short stacking energy: -231.739
Base-Backbone interact. energy: 1.134
local terms energy: -221.531411
where:
bonds (distance) C4'-P energy: -48.088
bonds (distance) P-C4' energy: -55.284
flat angles C4'-P-C4' energy: -46.814
flat angles P-C4'-P energy: -24.971
tors. eta vs tors. theta energy: -46.375
Dist. restrs. and SS energy: 3.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1219.101625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.453938 (E_RNA)
where:
Base-Base interactions energy: -833.703
where: short stacking energy: -354.798
Base-Backbone interact. energy: -0.102
local terms energy: -385.649400
where:
bonds (distance) C4'-P energy: -70.599
bonds (distance) P-C4' energy: -67.634
flat angles C4'-P-C4' energy: -79.932
flat angles P-C4'-P energy: -68.158
tors. eta vs tors. theta energy: -99.328
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1193.548460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.548460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.341231 (E_RNA)
where:
Base-Base interactions energy: -830.038
where: short stacking energy: -338.303
Base-Backbone interact. energy: 2.211
local terms energy: -366.514333
where:
bonds (distance) C4'-P energy: -72.430
bonds (distance) P-C4' energy: -63.843
flat angles C4'-P-C4' energy: -82.969
flat angles P-C4'-P energy: -52.613
tors. eta vs tors. theta energy: -94.659
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1160.297311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.297311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.004044 (E_RNA)
where:
Base-Base interactions energy: -805.074
where: short stacking energy: -335.276
Base-Backbone interact. energy: -0.832
local terms energy: -355.098787
where:
bonds (distance) C4'-P energy: -64.300
bonds (distance) P-C4' energy: -74.952
flat angles C4'-P-C4' energy: -80.073
flat angles P-C4'-P energy: -46.761
tors. eta vs tors. theta energy: -89.012
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1102.379725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.379725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.002420 (E_RNA)
where:
Base-Base interactions energy: -741.706
where: short stacking energy: -324.372
Base-Backbone interact. energy: -0.322
local terms energy: -360.975020
where:
bonds (distance) C4'-P energy: -67.439
bonds (distance) P-C4' energy: -66.131
flat angles C4'-P-C4' energy: -72.977
flat angles P-C4'-P energy: -56.492
tors. eta vs tors. theta energy: -97.936
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -991.214856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.214856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.603959 (E_RNA)
where:
Base-Base interactions energy: -688.977
where: short stacking energy: -290.393
Base-Backbone interact. energy: 2.303
local terms energy: -304.930595
where:
bonds (distance) C4'-P energy: -52.750
bonds (distance) P-C4' energy: -60.047
flat angles C4'-P-C4' energy: -72.654
flat angles P-C4'-P energy: -50.158
tors. eta vs tors. theta energy: -69.323
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -988.215795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.215795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.726427 (E_RNA)
where:
Base-Base interactions energy: -692.522
where: short stacking energy: -281.884
Base-Backbone interact. energy: -2.691
local terms energy: -293.512920
where:
bonds (distance) C4'-P energy: -58.565
bonds (distance) P-C4' energy: -66.138
flat angles C4'-P-C4' energy: -51.699
flat angles P-C4'-P energy: -44.555
tors. eta vs tors. theta energy: -72.556
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -922.965019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.965019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.612410 (E_RNA)
where:
Base-Base interactions energy: -639.827
where: short stacking energy: -265.520
Base-Backbone interact. energy: 0.892
local terms energy: -284.677641
where:
bonds (distance) C4'-P energy: -59.146
bonds (distance) P-C4' energy: -48.305
flat angles C4'-P-C4' energy: -62.002
flat angles P-C4'-P energy: -52.901
tors. eta vs tors. theta energy: -62.324
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -901.069398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.069398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.951807 (E_RNA)
where:
Base-Base interactions energy: -614.932
where: short stacking energy: -263.650
Base-Backbone interact. energy: -0.904
local terms energy: -286.573178
where:
bonds (distance) C4'-P energy: -62.440
bonds (distance) P-C4' energy: -52.534
flat angles C4'-P-C4' energy: -71.421
flat angles P-C4'-P energy: -38.872
tors. eta vs tors. theta energy: -61.307
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -822.603271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.603271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.092616 (E_RNA)
where:
Base-Base interactions energy: -561.735
where: short stacking energy: -241.875
Base-Backbone interact. energy: -3.330
local terms energy: -259.027080
where:
bonds (distance) C4'-P energy: -45.191
bonds (distance) P-C4' energy: -62.042
flat angles C4'-P-C4' energy: -64.687
flat angles P-C4'-P energy: -44.471
tors. eta vs tors. theta energy: -42.637
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: 10, replica: 3
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -802.098551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.098551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.473833 (E_RNA)
where:
Base-Base interactions energy: -556.209
where: short stacking energy: -235.972
Base-Backbone interact. energy: 1.237
local terms energy: -249.502082
where:
bonds (distance) C4'-P energy: -53.856
bonds (distance) P-C4' energy: -66.607
flat angles C4'-P-C4' energy: -52.748
flat angles P-C4'-P energy: -30.690
tors. eta vs tors. theta energy: -45.601
Dist. restrs. and SS energy: 2.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1244.448769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.448769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.331113 (E_RNA)
where:
Base-Base interactions energy: -886.162
where: short stacking energy: -348.365
Base-Backbone interact. energy: 1.305
local terms energy: -360.474294
where:
bonds (distance) C4'-P energy: -61.811
bonds (distance) P-C4' energy: -66.561
flat angles C4'-P-C4' energy: -82.401
flat angles P-C4'-P energy: -53.151
tors. eta vs tors. theta energy: -96.549
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: 4
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1201.974760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.974760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.589254 (E_RNA)
where:
Base-Base interactions energy: -847.641
where: short stacking energy: -345.079
Base-Backbone interact. energy: 0.111
local terms energy: -355.058475
where:
bonds (distance) C4'-P energy: -61.939
bonds (distance) P-C4' energy: -70.655
flat angles C4'-P-C4' energy: -81.582
flat angles P-C4'-P energy: -47.928
tors. eta vs tors. theta energy: -92.954
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -1156.063551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.063551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.889617 (E_RNA)
where:
Base-Base interactions energy: -802.830
where: short stacking energy: -332.018
Base-Backbone interact. energy: -0.284
local terms energy: -354.776430
where:
bonds (distance) C4'-P energy: -61.486
bonds (distance) P-C4' energy: -64.947
flat angles C4'-P-C4' energy: -76.903
flat angles P-C4'-P energy: -52.177
tors. eta vs tors. theta energy: -99.263
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1087.033787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.033787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.784185 (E_RNA)
where:
Base-Base interactions energy: -751.515
where: short stacking energy: -321.014
Base-Backbone interact. energy: -1.357
local terms energy: -335.912314
where:
bonds (distance) C4'-P energy: -57.207
bonds (distance) P-C4' energy: -61.440
flat angles C4'-P-C4' energy: -72.537
flat angles P-C4'-P energy: -50.620
tors. eta vs tors. theta energy: -94.108
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -996.990514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.990514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.747770 (E_RNA)
where:
Base-Base interactions energy: -678.540
where: short stacking energy: -288.842
Base-Backbone interact. energy: -0.738
local terms energy: -318.470320
where:
bonds (distance) C4'-P energy: -61.983
bonds (distance) P-C4' energy: -66.188
flat angles C4'-P-C4' energy: -70.388
flat angles P-C4'-P energy: -43.372
tors. eta vs tors. theta energy: -76.538
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -992.588087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.588087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.410212 (E_RNA)
where:
Base-Base interactions energy: -695.077
where: short stacking energy: -283.971
Base-Backbone interact. energy: -2.382
local terms energy: -295.960971
where:
bonds (distance) C4'-P energy: -54.368
bonds (distance) P-C4' energy: -67.753
flat angles C4'-P-C4' energy: -56.482
flat angles P-C4'-P energy: -45.539
tors. eta vs tors. theta energy: -71.818
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -929.868835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.868835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.449195 (E_RNA)
where:
Base-Base interactions energy: -638.108
where: short stacking energy: -248.538
Base-Backbone interact. energy: -0.753
local terms energy: -292.255308
where:
bonds (distance) C4'-P energy: -64.134
bonds (distance) P-C4' energy: -49.431
flat angles C4'-P-C4' energy: -53.563
flat angles P-C4'-P energy: -52.379
tors. eta vs tors. theta energy: -72.748
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -903.114761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.114761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.532099 (E_RNA)
where:
Base-Base interactions energy: -654.896
where: short stacking energy: -277.684
Base-Backbone interact. energy: -1.449
local terms energy: -248.187289
where:
bonds (distance) C4'-P energy: -50.531
bonds (distance) P-C4' energy: -42.323
flat angles C4'-P-C4' energy: -49.880
flat angles P-C4'-P energy: -33.145
tors. eta vs tors. theta energy: -72.308
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -849.298399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.298399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.288838 (E_RNA)
where:
Base-Base interactions energy: -586.939
where: short stacking energy: -249.312
Base-Backbone interact. energy: 2.722
local terms energy: -267.072040
where:
bonds (distance) C4'-P energy: -58.702
bonds (distance) P-C4' energy: -41.355
flat angles C4'-P-C4' energy: -65.203
flat angles P-C4'-P energy: -45.097
tors. eta vs tors. theta energy: -56.715
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -794.168551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.168551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.405782 (E_RNA)
where:
Base-Base interactions energy: -559.653
where: short stacking energy: -237.677
Base-Backbone interact. energy: -1.652
local terms energy: -235.100819
where:
bonds (distance) C4'-P energy: -41.510
bonds (distance) P-C4' energy: -59.070
flat angles C4'-P-C4' energy: -45.209
flat angles P-C4'-P energy: -30.073
tors. eta vs tors. theta energy: -59.239
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: 1, replica: 10
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1231.266508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.266508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.415010 (E_RNA)
where:
Base-Base interactions energy: -859.465
where: short stacking energy: -334.577
Base-Backbone interact. energy: 0.554
local terms energy: -373.504351
where:
bonds (distance) C4'-P energy: -68.309
bonds (distance) P-C4' energy: -68.442
flat angles C4'-P-C4' energy: -82.567
flat angles P-C4'-P energy: -56.359
tors. eta vs tors. theta energy: -97.827
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -1205.553375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.553375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.858022 (E_RNA)
where:
Base-Base interactions energy: -849.763
where: short stacking energy: -342.210
Base-Backbone interact. energy: -2.004
local terms energy: -354.090409
where:
bonds (distance) C4'-P energy: -71.237
bonds (distance) P-C4' energy: -59.255
flat angles C4'-P-C4' energy: -76.310
flat angles P-C4'-P energy: -54.275
tors. eta vs tors. theta energy: -93.014
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -1146.184395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.184395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.725443 (E_RNA)
where:
Base-Base interactions energy: -793.072
where: short stacking energy: -331.150
Base-Backbone interact. energy: -1.997
local terms energy: -351.655971
where:
bonds (distance) C4'-P energy: -66.445
bonds (distance) P-C4' energy: -70.283
flat angles C4'-P-C4' energy: -74.279
flat angles P-C4'-P energy: -51.450
tors. eta vs tors. theta energy: -89.198
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: 4, replica: 2
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1099.882292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.882292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.460557 (E_RNA)
where:
Base-Base interactions energy: -770.652
where: short stacking energy: -319.658
Base-Backbone interact. energy: 1.019
local terms energy: -331.828057
where:
bonds (distance) C4'-P energy: -62.770
bonds (distance) P-C4' energy: -67.858
flat angles C4'-P-C4' energy: -71.004
flat angles P-C4'-P energy: -41.231
tors. eta vs tors. theta energy: -88.965
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1034.194340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.194340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.071363 (E_RNA)
where:
Base-Base interactions energy: -718.601
where: short stacking energy: -299.827
Base-Backbone interact. energy: -0.851
local terms energy: -315.619745
where:
bonds (distance) C4'-P energy: -57.649
bonds (distance) P-C4' energy: -55.726
flat angles C4'-P-C4' energy: -72.799
flat angles P-C4'-P energy: -44.049
tors. eta vs tors. theta energy: -85.397
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -987.455693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.455693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.857168 (E_RNA)
where:
Base-Base interactions energy: -675.890
where: short stacking energy: -277.520
Base-Backbone interact. energy: 3.629
local terms energy: -315.595535
where:
bonds (distance) C4'-P energy: -65.126
bonds (distance) P-C4' energy: -59.331
flat angles C4'-P-C4' energy: -65.797
flat angles P-C4'-P energy: -53.716
tors. eta vs tors. theta energy: -71.625
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -941.184631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.184631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.728270 (E_RNA)
where:
Base-Base interactions energy: -651.579
where: short stacking energy: -271.367
Base-Backbone interact. energy: -0.716
local terms energy: -289.432732
where:
bonds (distance) C4'-P energy: -51.824
bonds (distance) P-C4' energy: -63.459
flat angles C4'-P-C4' energy: -63.039
flat angles P-C4'-P energy: -39.678
tors. eta vs tors. theta energy: -71.432
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -895.868897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.868897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.043549 (E_RNA)
where:
Base-Base interactions energy: -609.687
where: short stacking energy: -240.401
Base-Backbone interact. energy: -0.447
local terms energy: -286.909701
where:
bonds (distance) C4'-P energy: -55.769
bonds (distance) P-C4' energy: -62.182
flat angles C4'-P-C4' energy: -59.675
flat angles P-C4'-P energy: -46.231
tors. eta vs tors. theta energy: -63.052
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -845.875196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.875196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.656638 (E_RNA)
where:
Base-Base interactions energy: -584.367
where: short stacking energy: -234.252
Base-Backbone interact. energy: -1.857
local terms energy: -260.431973
where:
bonds (distance) C4'-P energy: -48.278
bonds (distance) P-C4' energy: -54.362
flat angles C4'-P-C4' energy: -57.121
flat angles P-C4'-P energy: -38.024
tors. eta vs tors. theta energy: -62.646
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -784.023102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.023102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.224352 (E_RNA)
where:
Base-Base interactions energy: -540.016
where: short stacking energy: -233.018
Base-Backbone interact. energy: -0.940
local terms energy: -245.267959
where:
bonds (distance) C4'-P energy: -57.548
bonds (distance) P-C4' energy: -39.586
flat angles C4'-P-C4' energy: -60.668
flat angles P-C4'-P energy: -42.596
tors. eta vs tors. theta energy: -44.870
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1234.412525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.412525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.505123 (E_RNA)
where:
Base-Base interactions energy: -863.036
where: short stacking energy: -349.236
Base-Backbone interact. energy: 1.444
local terms energy: -373.913389
where:
bonds (distance) C4'-P energy: -68.230
bonds (distance) P-C4' energy: -72.861
flat angles C4'-P-C4' energy: -84.043
flat angles P-C4'-P energy: -52.067
tors. eta vs tors. theta energy: -96.712
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -1227.391884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.391884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.132903 (E_RNA)
where:
Base-Base interactions energy: -862.720
where: short stacking energy: -347.779
Base-Backbone interact. energy: -1.531
local terms energy: -363.881065
where:
bonds (distance) C4'-P energy: -65.393
bonds (distance) P-C4' energy: -65.632
flat angles C4'-P-C4' energy: -75.944
flat angles P-C4'-P energy: -51.770
tors. eta vs tors. theta energy: -105.143
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1132.122320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.122320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.325330 (E_RNA)
where:
Base-Base interactions energy: -795.828
where: short stacking energy: -312.491
Base-Backbone interact. energy: -0.964
local terms energy: -336.532864
where:
bonds (distance) C4'-P energy: -58.291
bonds (distance) P-C4' energy: -63.329
flat angles C4'-P-C4' energy: -73.880
flat angles P-C4'-P energy: -53.933
tors. eta vs tors. theta energy: -87.101
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1087.347273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.347273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.133162 (E_RNA)
where:
Base-Base interactions energy: -744.075
where: short stacking energy: -322.211
Base-Backbone interact. energy: -0.578
local terms energy: -343.480262
where:
bonds (distance) C4'-P energy: -58.622
bonds (distance) P-C4' energy: -64.751
flat angles C4'-P-C4' energy: -80.742
flat angles P-C4'-P energy: -53.127
tors. eta vs tors. theta energy: -86.238
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -1024.907086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.907086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.438340 (E_RNA)
where:
Base-Base interactions energy: -729.966
where: short stacking energy: -293.455
Base-Backbone interact. energy: -1.586
local terms energy: -294.255826
where:
bonds (distance) C4'-P energy: -54.680
bonds (distance) P-C4' energy: -64.673
flat angles C4'-P-C4' energy: -56.679
flat angles P-C4'-P energy: -39.106
tors. eta vs tors. theta energy: -79.118
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -969.851714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.851714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.338388 (E_RNA)
where:
Base-Base interactions energy: -658.147
where: short stacking energy: -265.040
Base-Backbone interact. energy: -2.449
local terms energy: -309.743063
where:
bonds (distance) C4'-P energy: -58.070
bonds (distance) P-C4' energy: -65.671
flat angles C4'-P-C4' energy: -75.745
flat angles P-C4'-P energy: -46.495
tors. eta vs tors. theta energy: -63.762
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -963.845971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.845971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.411997 (E_RNA)
where:
Base-Base interactions energy: -677.841
where: short stacking energy: -283.776
Base-Backbone interact. energy: 2.043
local terms energy: -289.614025
where:
bonds (distance) C4'-P energy: -54.430
bonds (distance) P-C4' energy: -59.932
flat angles C4'-P-C4' energy: -57.817
flat angles P-C4'-P energy: -52.394
tors. eta vs tors. theta energy: -65.042
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -928.369550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.369550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.848841 (E_RNA)
where:
Base-Base interactions energy: -645.239
where: short stacking energy: -267.574
Base-Backbone interact. energy: -0.972
local terms energy: -282.638147
where:
bonds (distance) C4'-P energy: -48.706
bonds (distance) P-C4' energy: -61.396
flat angles C4'-P-C4' energy: -62.235
flat angles P-C4'-P energy: -41.524
tors. eta vs tors. theta energy: -68.776
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -848.560059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.560059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.342522 (E_RNA)
where:
Base-Base interactions energy: -619.678
where: short stacking energy: -250.984
Base-Backbone interact. energy: 4.622
local terms energy: -236.286648
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -40.697
flat angles C4'-P-C4' energy: -63.527
flat angles P-C4'-P energy: -43.449
tors. eta vs tors. theta energy: -58.032
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -801.675175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.675175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.005359 (E_RNA)
where:
Base-Base interactions energy: -546.265
where: short stacking energy: -226.620
Base-Backbone interact. energy: -2.521
local terms energy: -255.219769
where:
bonds (distance) C4'-P energy: -48.789
bonds (distance) P-C4' energy: -60.540
flat angles C4'-P-C4' energy: -56.995
flat angles P-C4'-P energy: -33.536
tors. eta vs tors. theta energy: -55.360
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1211.435626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.435626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.586634 (E_RNA)
where:
Base-Base interactions energy: -852.965
where: short stacking energy: -335.789
Base-Backbone interact. energy: -2.744
local terms energy: -355.877877
where:
bonds (distance) C4'-P energy: -71.131
bonds (distance) P-C4' energy: -79.477
flat angles C4'-P-C4' energy: -66.686
flat angles P-C4'-P energy: -51.757
tors. eta vs tors. theta energy: -86.827
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1219.740893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.740893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.206770 (E_RNA)
where:
Base-Base interactions energy: -856.528
where: short stacking energy: -355.991
Base-Backbone interact. energy: 0.222
local terms energy: -363.900984
where:
bonds (distance) C4'-P energy: -75.105
bonds (distance) P-C4' energy: -76.609
flat angles C4'-P-C4' energy: -69.720
flat angles P-C4'-P energy: -44.841
tors. eta vs tors. theta energy: -97.626
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1167.018470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.018470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.349413 (E_RNA)
where:
Base-Base interactions energy: -807.372
where: short stacking energy: -350.805
Base-Backbone interact. energy: -1.782
local terms energy: -358.195083
where:
bonds (distance) C4'-P energy: -58.898
bonds (distance) P-C4' energy: -71.858
flat angles C4'-P-C4' energy: -75.004
flat angles P-C4'-P energy: -54.851
tors. eta vs tors. theta energy: -97.584
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1059.310195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.310195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.513846 (E_RNA)
where:
Base-Base interactions energy: -738.006
where: short stacking energy: -314.503
Base-Backbone interact. energy: -2.177
local terms energy: -319.330863
where:
bonds (distance) C4'-P energy: -64.164
bonds (distance) P-C4' energy: -60.657
flat angles C4'-P-C4' energy: -60.128
flat angles P-C4'-P energy: -48.676
tors. eta vs tors. theta energy: -85.705
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -1046.041451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.041451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.898821 (E_RNA)
where:
Base-Base interactions energy: -726.746
where: short stacking energy: -298.267
Base-Backbone interact. energy: 0.069
local terms energy: -320.221094
where:
bonds (distance) C4'-P energy: -57.685
bonds (distance) P-C4' energy: -68.127
flat angles C4'-P-C4' energy: -68.178
flat angles P-C4'-P energy: -48.017
tors. eta vs tors. theta energy: -78.214
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -984.979006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.979006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.673791 (E_RNA)
where:
Base-Base interactions energy: -699.274
where: short stacking energy: -292.647
Base-Backbone interact. energy: -1.231
local terms energy: -286.168234
where:
bonds (distance) C4'-P energy: -44.875
bonds (distance) P-C4' energy: -58.014
flat angles C4'-P-C4' energy: -61.399
flat angles P-C4'-P energy: -46.955
tors. eta vs tors. theta energy: -74.926
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: 7, replica: 9
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -925.794334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.794334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.361710 (E_RNA)
where:
Base-Base interactions energy: -639.069
where: short stacking energy: -265.791
Base-Backbone interact. energy: -0.696
local terms energy: -286.596513
where:
bonds (distance) C4'-P energy: -55.830
bonds (distance) P-C4' energy: -55.859
flat angles C4'-P-C4' energy: -66.847
flat angles P-C4'-P energy: -44.447
tors. eta vs tors. theta energy: -63.614
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -928.432747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.432747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.326552 (E_RNA)
where:
Base-Base interactions energy: -650.028
where: short stacking energy: -259.496
Base-Backbone interact. energy: 0.978
local terms energy: -280.276526
where:
bonds (distance) C4'-P energy: -56.284
bonds (distance) P-C4' energy: -51.997
flat angles C4'-P-C4' energy: -64.055
flat angles P-C4'-P energy: -45.880
tors. eta vs tors. theta energy: -62.060
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -835.345564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.345564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.533170 (E_RNA)
where:
Base-Base interactions energy: -606.439
where: short stacking energy: -250.426
Base-Backbone interact. energy: -2.187
local terms energy: -227.907447
where:
bonds (distance) C4'-P energy: -46.379
bonds (distance) P-C4' energy: -43.580
flat angles C4'-P-C4' energy: -51.893
flat angles P-C4'-P energy: -35.628
tors. eta vs tors. theta energy: -50.427
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -771.491952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.491952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.292622 (E_RNA)
where:
Base-Base interactions energy: -540.907
where: short stacking energy: -219.431
Base-Backbone interact. energy: -1.104
local terms energy: -232.281161
where:
bonds (distance) C4'-P energy: -53.114
bonds (distance) P-C4' energy: -44.837
flat angles C4'-P-C4' energy: -59.316
flat angles P-C4'-P energy: -34.660
tors. eta vs tors. theta energy: -40.354
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1213.235712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.235712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.531974 (E_RNA)
where:
Base-Base interactions energy: -857.642
where: short stacking energy: -333.952
Base-Backbone interact. energy: 0.539
local terms energy: -357.428718
where:
bonds (distance) C4'-P energy: -63.315
bonds (distance) P-C4' energy: -71.742
flat angles C4'-P-C4' energy: -71.920
flat angles P-C4'-P energy: -55.581
tors. eta vs tors. theta energy: -94.871
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1222.230386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.230386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.823057 (E_RNA)
where:
Base-Base interactions energy: -862.037
where: short stacking energy: -334.951
Base-Backbone interact. energy: -0.244
local terms energy: -360.542076
where:
bonds (distance) C4'-P energy: -66.254
bonds (distance) P-C4' energy: -65.950
flat angles C4'-P-C4' energy: -80.447
flat angles P-C4'-P energy: -51.537
tors. eta vs tors. theta energy: -96.355
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1155.757717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.757717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.485036 (E_RNA)
where:
Base-Base interactions energy: -808.764
where: short stacking energy: -337.477
Base-Backbone interact. energy: 1.140
local terms energy: -348.860539
where:
bonds (distance) C4'-P energy: -60.051
bonds (distance) P-C4' energy: -64.594
flat angles C4'-P-C4' energy: -74.937
flat angles P-C4'-P energy: -54.417
tors. eta vs tors. theta energy: -94.861
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1052.975358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.975358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.629620 (E_RNA)
where:
Base-Base interactions energy: -711.091
where: short stacking energy: -301.886
Base-Backbone interact. energy: -1.533
local terms energy: -341.005881
where:
bonds (distance) C4'-P energy: -71.509
bonds (distance) P-C4' energy: -69.932
flat angles C4'-P-C4' energy: -67.996
flat angles P-C4'-P energy: -52.233
tors. eta vs tors. theta energy: -79.335
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -1040.766330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.766330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.322209 (E_RNA)
where:
Base-Base interactions energy: -712.082
where: short stacking energy: -304.654
Base-Backbone interact. energy: -1.350
local terms energy: -327.890997
where:
bonds (distance) C4'-P energy: -64.746
bonds (distance) P-C4' energy: -59.386
flat angles C4'-P-C4' energy: -68.569
flat angles P-C4'-P energy: -48.578
tors. eta vs tors. theta energy: -86.613
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -963.881996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.881996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.992584 (E_RNA)
where:
Base-Base interactions energy: -663.420
where: short stacking energy: -287.842
Base-Backbone interact. energy: 0.220
local terms energy: -301.792834
where:
bonds (distance) C4'-P energy: -53.795
bonds (distance) P-C4' energy: -55.632
flat angles C4'-P-C4' energy: -65.826
flat angles P-C4'-P energy: -49.524
tors. eta vs tors. theta energy: -77.015
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -948.109005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.109005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.078928 (E_RNA)
where:
Base-Base interactions energy: -657.471
where: short stacking energy: -267.731
Base-Backbone interact. energy: -1.263
local terms energy: -290.345545
where:
bonds (distance) C4'-P energy: -66.629
bonds (distance) P-C4' energy: -56.903
flat angles C4'-P-C4' energy: -60.718
flat angles P-C4'-P energy: -35.336
tors. eta vs tors. theta energy: -70.759
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -929.908665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.908665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.533146 (E_RNA)
where:
Base-Base interactions energy: -648.778
where: short stacking energy: -283.604
Base-Backbone interact. energy: 0.943
local terms energy: -282.697874
where:
bonds (distance) C4'-P energy: -43.876
bonds (distance) P-C4' energy: -65.219
flat angles C4'-P-C4' energy: -64.008
flat angles P-C4'-P energy: -34.993
tors. eta vs tors. theta energy: -74.601
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -820.041971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.041971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.000710 (E_RNA)
where:
Base-Base interactions energy: -550.224
where: short stacking energy: -235.390
Base-Backbone interact. energy: -2.433
local terms energy: -270.343919
where:
bonds (distance) C4'-P energy: -66.276
bonds (distance) P-C4' energy: -60.628
flat angles C4'-P-C4' energy: -58.983
flat angles P-C4'-P energy: -40.329
tors. eta vs tors. theta energy: -44.128
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: 10, replica: 3
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -808.031857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.031857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.948413 (E_RNA)
where:
Base-Base interactions energy: -576.308
where: short stacking energy: -229.302
Base-Backbone interact. energy: -1.182
local terms energy: -231.458103
where:
bonds (distance) C4'-P energy: -50.284
bonds (distance) P-C4' energy: -51.026
flat angles C4'-P-C4' energy: -53.291
flat angles P-C4'-P energy: -33.921
tors. eta vs tors. theta energy: -42.936
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1245.327573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.327573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.894880 (E_RNA)
where:
Base-Base interactions energy: -863.748
where: short stacking energy: -350.977
Base-Backbone interact. energy: -1.628
local terms energy: -380.519131
where:
bonds (distance) C4'-P energy: -73.597
bonds (distance) P-C4' energy: -79.996
flat angles C4'-P-C4' energy: -76.928
flat angles P-C4'-P energy: -51.209
tors. eta vs tors. theta energy: -98.790
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1189.422500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.422500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.677619 (E_RNA)
where:
Base-Base interactions energy: -834.671
where: short stacking energy: -324.535
Base-Backbone interact. energy: 1.541
local terms energy: -357.546890
where:
bonds (distance) C4'-P energy: -68.163
bonds (distance) P-C4' energy: -74.817
flat angles C4'-P-C4' energy: -72.374
flat angles P-C4'-P energy: -50.468
tors. eta vs tors. theta energy: -91.724
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1149.518142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.518142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.308782 (E_RNA)
where:
Base-Base interactions energy: -809.942
where: short stacking energy: -323.161
Base-Backbone interact. energy: -1.000
local terms energy: -339.366853
where:
bonds (distance) C4'-P energy: -68.735
bonds (distance) P-C4' energy: -63.366
flat angles C4'-P-C4' energy: -73.068
flat angles P-C4'-P energy: -46.242
tors. eta vs tors. theta energy: -87.956
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1030.822084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.822084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.253495 (E_RNA)
where:
Base-Base interactions energy: -694.855
where: short stacking energy: -288.913
Base-Backbone interact. energy: -0.713
local terms energy: -335.876304
where:
bonds (distance) C4'-P energy: -66.554
bonds (distance) P-C4' energy: -66.170
flat angles C4'-P-C4' energy: -72.240
flat angles P-C4'-P energy: -46.158
tors. eta vs tors. theta energy: -84.754
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -984.013573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.013573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.527382 (E_RNA)
where:
Base-Base interactions energy: -680.266
where: short stacking energy: -282.757
Base-Backbone interact. energy: -0.457
local terms energy: -303.804110
where:
bonds (distance) C4'-P energy: -47.208
bonds (distance) P-C4' energy: -67.253
flat angles C4'-P-C4' energy: -70.992
flat angles P-C4'-P energy: -47.039
tors. eta vs tors. theta energy: -71.311
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -1027.759533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.759533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.253618 (E_RNA)
where:
Base-Base interactions energy: -714.962
where: short stacking energy: -305.008
Base-Backbone interact. energy: -1.045
local terms energy: -312.246655
where:
bonds (distance) C4'-P energy: -56.471
bonds (distance) P-C4' energy: -65.319
flat angles C4'-P-C4' energy: -69.439
flat angles P-C4'-P energy: -43.364
tors. eta vs tors. theta energy: -77.654
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -948.608615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.608615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.175005 (E_RNA)
where:
Base-Base interactions energy: -655.048
where: short stacking energy: -269.009
Base-Backbone interact. energy: 1.292
local terms energy: -295.418660
where:
bonds (distance) C4'-P energy: -52.598
bonds (distance) P-C4' energy: -58.570
flat angles C4'-P-C4' energy: -65.153
flat angles P-C4'-P energy: -43.505
tors. eta vs tors. theta energy: -75.593
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -944.528830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.528830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.417594 (E_RNA)
where:
Base-Base interactions energy: -643.617
where: short stacking energy: -260.377
Base-Backbone interact. energy: -0.545
local terms energy: -301.256016
where:
bonds (distance) C4'-P energy: -58.375
bonds (distance) P-C4' energy: -58.370
flat angles C4'-P-C4' energy: -67.656
flat angles P-C4'-P energy: -49.659
tors. eta vs tors. theta energy: -67.196
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -801.312506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.312506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.653214 (E_RNA)
where:
Base-Base interactions energy: -566.483
where: short stacking energy: -239.886
Base-Backbone interact. energy: 6.258
local terms energy: -243.428687
where:
bonds (distance) C4'-P energy: -47.265
bonds (distance) P-C4' energy: -53.072
flat angles C4'-P-C4' energy: -53.087
flat angles P-C4'-P energy: -39.660
tors. eta vs tors. theta energy: -50.345
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: 10, replica: 3
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -768.653711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.653711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.040457 (E_RNA)
where:
Base-Base interactions energy: -542.635
where: short stacking energy: -229.655
Base-Backbone interact. energy: -2.028
local terms energy: -230.377317
where:
bonds (distance) C4'-P energy: -37.395
bonds (distance) P-C4' energy: -61.490
flat angles C4'-P-C4' energy: -43.611
flat angles P-C4'-P energy: -35.969
tors. eta vs tors. theta energy: -51.912
Dist. restrs. and SS energy: 6.387 (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: 4
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1235.205658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.205658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.931456 (E_RNA)
where:
Base-Base interactions energy: -875.946
where: short stacking energy: -348.635
Base-Backbone interact. energy: -1.902
local terms energy: -358.082576
where:
bonds (distance) C4'-P energy: -67.636
bonds (distance) P-C4' energy: -68.062
flat angles C4'-P-C4' energy: -72.568
flat angles P-C4'-P energy: -51.517
tors. eta vs tors. theta energy: -98.299
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1214.395456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.395456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.168130 (E_RNA)
where:
Base-Base interactions energy: -854.370
where: short stacking energy: -354.437
Base-Backbone interact. energy: -0.483
local terms energy: -360.315851
where:
bonds (distance) C4'-P energy: -65.106
bonds (distance) P-C4' energy: -64.378
flat angles C4'-P-C4' energy: -81.319
flat angles P-C4'-P energy: -53.195
tors. eta vs tors. theta energy: -96.318
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1145.392268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.392268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.897885 (E_RNA)
where:
Base-Base interactions energy: -809.262
where: short stacking energy: -329.269
Base-Backbone interact. energy: 2.084
local terms energy: -338.719944
where:
bonds (distance) C4'-P energy: -62.862
bonds (distance) P-C4' energy: -67.923
flat angles C4'-P-C4' energy: -72.845
flat angles P-C4'-P energy: -52.144
tors. eta vs tors. theta energy: -82.946
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1034.315477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.315477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.670720 (E_RNA)
where:
Base-Base interactions energy: -722.474
where: short stacking energy: -291.976
Base-Backbone interact. energy: -1.001
local terms energy: -311.195576
where:
bonds (distance) C4'-P energy: -52.780
bonds (distance) P-C4' energy: -61.960
flat angles C4'-P-C4' energy: -65.514
flat angles P-C4'-P energy: -49.851
tors. eta vs tors. theta energy: -81.092
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -994.027623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.027623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.713607 (E_RNA)
where:
Base-Base interactions energy: -697.212
where: short stacking energy: -303.667
Base-Backbone interact. energy: -0.868
local terms energy: -296.633482
where:
bonds (distance) C4'-P energy: -50.902
bonds (distance) P-C4' energy: -54.717
flat angles C4'-P-C4' energy: -68.520
flat angles P-C4'-P energy: -37.940
tors. eta vs tors. theta energy: -84.554
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -937.993189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.993189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.076049 (E_RNA)
where:
Base-Base interactions energy: -642.325
where: short stacking energy: -270.392
Base-Backbone interact. energy: 0.792
local terms energy: -297.542635
where:
bonds (distance) C4'-P energy: -51.189
bonds (distance) P-C4' energy: -61.077
flat angles C4'-P-C4' energy: -71.863
flat angles P-C4'-P energy: -47.821
tors. eta vs tors. theta energy: -65.592
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -997.912768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.912768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.032138 (E_RNA)
where:
Base-Base interactions energy: -702.924
where: short stacking energy: -288.991
Base-Backbone interact. energy: -1.092
local terms energy: -295.015615
where:
bonds (distance) C4'-P energy: -47.752
bonds (distance) P-C4' energy: -54.995
flat angles C4'-P-C4' energy: -65.837
flat angles P-C4'-P energy: -47.799
tors. eta vs tors. theta energy: -78.632
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -973.373879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.373879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.128222 (E_RNA)
where:
Base-Base interactions energy: -675.606
where: short stacking energy: -270.352
Base-Backbone interact. energy: -0.782
local terms energy: -297.739926
where:
bonds (distance) C4'-P energy: -43.184
bonds (distance) P-C4' energy: -68.788
flat angles C4'-P-C4' energy: -67.868
flat angles P-C4'-P energy: -41.669
tors. eta vs tors. theta energy: -76.231
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -820.678432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.678432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.711660 (E_RNA)
where:
Base-Base interactions energy: -572.912
where: short stacking energy: -236.881
Base-Backbone interact. energy: -1.849
local terms energy: -249.950591
where:
bonds (distance) C4'-P energy: -45.782
bonds (distance) P-C4' energy: -42.308
flat angles C4'-P-C4' energy: -63.964
flat angles P-C4'-P energy: -45.937
tors. eta vs tors. theta energy: -51.960
Dist. restrs. and SS energy: 4.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -825.578880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.578880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.423154 (E_RNA)
where:
Base-Base interactions energy: -579.108
where: short stacking energy: -228.030
Base-Backbone interact. energy: 0.091
local terms energy: -249.405880
where:
bonds (distance) C4'-P energy: -62.100
bonds (distance) P-C4' energy: -54.534
flat angles C4'-P-C4' energy: -58.475
flat angles P-C4'-P energy: -29.619
tors. eta vs tors. theta energy: -44.678
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1220.933197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.933197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.909718 (E_RNA)
where:
Base-Base interactions energy: -866.562
where: short stacking energy: -346.753
Base-Backbone interact. energy: 0.197
local terms energy: -356.036432
where:
bonds (distance) C4'-P energy: -70.680
bonds (distance) P-C4' energy: -60.086
flat angles C4'-P-C4' energy: -73.828
flat angles P-C4'-P energy: -53.301
tors. eta vs tors. theta energy: -98.141
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1207.298850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.298850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.517394 (E_RNA)
where:
Base-Base interactions energy: -848.156
where: short stacking energy: -354.889
Base-Backbone interact. energy: -1.178
local terms energy: -358.183151
where:
bonds (distance) C4'-P energy: -70.920
bonds (distance) P-C4' energy: -65.868
flat angles C4'-P-C4' energy: -75.386
flat angles P-C4'-P energy: -51.077
tors. eta vs tors. theta energy: -94.932
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1140.183813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.183813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.824444 (E_RNA)
where:
Base-Base interactions energy: -800.444
where: short stacking energy: -314.915
Base-Backbone interact. energy: 0.439
local terms energy: -340.819196
where:
bonds (distance) C4'-P energy: -65.966
bonds (distance) P-C4' energy: -58.078
flat angles C4'-P-C4' energy: -76.748
flat angles P-C4'-P energy: -55.895
tors. eta vs tors. theta energy: -84.132
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -1046.906837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.906837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.812520 (E_RNA)
where:
Base-Base interactions energy: -722.904
where: short stacking energy: -297.775
Base-Backbone interact. energy: -1.282
local terms energy: -324.164609
where:
bonds (distance) C4'-P energy: -57.806
bonds (distance) P-C4' energy: -65.753
flat angles C4'-P-C4' energy: -72.598
flat angles P-C4'-P energy: -40.791
tors. eta vs tors. theta energy: -87.216
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -991.725583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.725583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.555067 (E_RNA)
where:
Base-Base interactions energy: -678.887
where: short stacking energy: -280.802
Base-Backbone interact. energy: 0.454
local terms energy: -314.121543
where:
bonds (distance) C4'-P energy: -49.055
bonds (distance) P-C4' energy: -69.560
flat angles C4'-P-C4' energy: -70.856
flat angles P-C4'-P energy: -50.353
tors. eta vs tors. theta energy: -74.298
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -993.482159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.482159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.314508 (E_RNA)
where:
Base-Base interactions energy: -680.462
where: short stacking energy: -300.980
Base-Backbone interact. energy: -0.038
local terms energy: -313.814622
where:
bonds (distance) C4'-P energy: -58.554
bonds (distance) P-C4' energy: -58.117
flat angles C4'-P-C4' energy: -79.911
flat angles P-C4'-P energy: -45.314
tors. eta vs tors. theta energy: -71.919
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -971.817860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.817860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.610660 (E_RNA)
where:
Base-Base interactions energy: -685.757
where: short stacking energy: -276.924
Base-Backbone interact. energy: 0.994
local terms energy: -287.847841
where:
bonds (distance) C4'-P energy: -49.270
bonds (distance) P-C4' energy: -58.216
flat angles C4'-P-C4' energy: -60.575
flat angles P-C4'-P energy: -43.618
tors. eta vs tors. theta energy: -76.169
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -986.847103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.847103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.004776 (E_RNA)
where:
Base-Base interactions energy: -718.451
where: short stacking energy: -283.515
Base-Backbone interact. energy: -0.405
local terms energy: -268.149300
where:
bonds (distance) C4'-P energy: -45.818
bonds (distance) P-C4' energy: -35.169
flat angles C4'-P-C4' energy: -70.605
flat angles P-C4'-P energy: -42.541
tors. eta vs tors. theta energy: -74.016
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -832.214984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.214984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.812626 (E_RNA)
where:
Base-Base interactions energy: -590.446
where: short stacking energy: -246.606
Base-Backbone interact. energy: -2.131
local terms energy: -242.235535
where:
bonds (distance) C4'-P energy: -51.942
bonds (distance) P-C4' energy: -48.998
flat angles C4'-P-C4' energy: -57.075
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -58.328
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -824.576927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.576927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.513854 (E_RNA)
where:
Base-Base interactions energy: -562.281
where: short stacking energy: -221.067
Base-Backbone interact. energy: 0.808
local terms energy: -264.040238
where:
bonds (distance) C4'-P energy: -61.787
bonds (distance) P-C4' energy: -62.576
flat angles C4'-P-C4' energy: -53.529
flat angles P-C4'-P energy: -33.320
tors. eta vs tors. theta energy: -52.828
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1248.456551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.456551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.752681 (E_RNA)
where:
Base-Base interactions energy: -856.570
where: short stacking energy: -367.174
Base-Backbone interact. energy: -2.356
local terms energy: -389.826919
where:
bonds (distance) C4'-P energy: -73.380
bonds (distance) P-C4' energy: -80.111
flat angles C4'-P-C4' energy: -74.140
flat angles P-C4'-P energy: -56.697
tors. eta vs tors. theta energy: -105.499
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1193.778940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.778940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.225219 (E_RNA)
where:
Base-Base interactions energy: -834.361
where: short stacking energy: -336.208
Base-Backbone interact. energy: -1.493
local terms energy: -358.370945
where:
bonds (distance) C4'-P energy: -64.156
bonds (distance) P-C4' energy: -59.749
flat angles C4'-P-C4' energy: -85.465
flat angles P-C4'-P energy: -60.674
tors. eta vs tors. theta energy: -88.326
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1141.213385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.213385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.582805 (E_RNA)
where:
Base-Base interactions energy: -809.324
where: short stacking energy: -342.563
Base-Backbone interact. energy: -0.807
local terms energy: -331.452480
where:
bonds (distance) C4'-P energy: -66.768
bonds (distance) P-C4' energy: -53.849
flat angles C4'-P-C4' energy: -77.236
flat angles P-C4'-P energy: -43.302
tors. eta vs tors. theta energy: -90.297
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -1050.916858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.916858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.472553 (E_RNA)
where:
Base-Base interactions energy: -709.250
where: short stacking energy: -309.096
Base-Backbone interact. energy: -0.591
local terms energy: -341.630900
where:
bonds (distance) C4'-P energy: -69.423
bonds (distance) P-C4' energy: -66.633
flat angles C4'-P-C4' energy: -68.468
flat angles P-C4'-P energy: -49.561
tors. eta vs tors. theta energy: -87.546
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -999.683320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.683320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.581208 (E_RNA)
where:
Base-Base interactions energy: -690.088
where: short stacking energy: -289.419
Base-Backbone interact. energy: -1.558
local terms energy: -308.935005
where:
bonds (distance) C4'-P energy: -55.205
bonds (distance) P-C4' energy: -64.295
flat angles C4'-P-C4' energy: -64.763
flat angles P-C4'-P energy: -43.655
tors. eta vs tors. theta energy: -81.018
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -1016.077762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.077762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.948318 (E_RNA)
where:
Base-Base interactions energy: -728.148
where: short stacking energy: -298.521
Base-Backbone interact. energy: 2.128
local terms energy: -291.933663
where:
bonds (distance) C4'-P energy: -48.245
bonds (distance) P-C4' energy: -52.997
flat angles C4'-P-C4' energy: -68.517
flat angles P-C4'-P energy: -47.943
tors. eta vs tors. theta energy: -74.231
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -941.069906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.069906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.876142 (E_RNA)
where:
Base-Base interactions energy: -657.007
where: short stacking energy: -269.395
Base-Backbone interact. energy: 0.481
local terms energy: -285.350049
where:
bonds (distance) C4'-P energy: -55.528
bonds (distance) P-C4' energy: -54.799
flat angles C4'-P-C4' energy: -63.621
flat angles P-C4'-P energy: -32.137
tors. eta vs tors. theta energy: -79.266
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: 8, replica: 2
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -986.212659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.212659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.709269 (E_RNA)
where:
Base-Base interactions energy: -691.596
where: short stacking energy: -275.277
Base-Backbone interact. energy: -1.282
local terms energy: -293.831879
where:
bonds (distance) C4'-P energy: -45.249
bonds (distance) P-C4' energy: -60.823
flat angles C4'-P-C4' energy: -71.314
flat angles P-C4'-P energy: -44.037
tors. eta vs tors. theta energy: -72.409
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -878.294547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.294547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.286096 (E_RNA)
where:
Base-Base interactions energy: -594.293
where: short stacking energy: -236.376
Base-Backbone interact. energy: 0.095
local terms energy: -285.087425
where:
bonds (distance) C4'-P energy: -62.451
bonds (distance) P-C4' energy: -67.418
flat angles C4'-P-C4' energy: -62.138
flat angles P-C4'-P energy: -35.674
tors. eta vs tors. theta energy: -57.406
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -799.181915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.181915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.278374 (E_RNA)
where:
Base-Base interactions energy: -570.876
where: short stacking energy: -240.672
Base-Backbone interact. energy: -1.495
local terms energy: -229.907414
where:
bonds (distance) C4'-P energy: -42.773
bonds (distance) P-C4' energy: -55.286
flat angles C4'-P-C4' energy: -51.279
flat angles P-C4'-P energy: -31.098
tors. eta vs tors. theta energy: -49.471
Dist. restrs. and SS energy: 3.096 (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: 4
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1242.532723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.532723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.819271 (E_RNA)
where:
Base-Base interactions energy: -859.886
where: short stacking energy: -352.603
Base-Backbone interact. energy: -0.500
local terms energy: -382.433246
where:
bonds (distance) C4'-P energy: -75.770
bonds (distance) P-C4' energy: -69.960
flat angles C4'-P-C4' energy: -82.075
flat angles P-C4'-P energy: -49.247
tors. eta vs tors. theta energy: -105.382
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1192.435928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.435928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.904254 (E_RNA)
where:
Base-Base interactions energy: -848.268
where: short stacking energy: -351.031
Base-Backbone interact. energy: -0.709
local terms energy: -343.927887
where:
bonds (distance) C4'-P energy: -58.154
bonds (distance) P-C4' energy: -59.135
flat angles C4'-P-C4' energy: -80.097
flat angles P-C4'-P energy: -51.098
tors. eta vs tors. theta energy: -95.445
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -1138.314919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.314919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.864549 (E_RNA)
where:
Base-Base interactions energy: -795.906
where: short stacking energy: -324.065
Base-Backbone interact. energy: -1.155
local terms energy: -342.803947
where:
bonds (distance) C4'-P energy: -65.698
bonds (distance) P-C4' energy: -61.340
flat angles C4'-P-C4' energy: -78.097
flat angles P-C4'-P energy: -51.638
tors. eta vs tors. theta energy: -86.031
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: 4, replica: 8
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -1045.083468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.083468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.697626 (E_RNA)
where:
Base-Base interactions energy: -710.740
where: short stacking energy: -298.732
Base-Backbone interact. energy: -1.053
local terms energy: -333.904737
where:
bonds (distance) C4'-P energy: -67.340
bonds (distance) P-C4' energy: -69.857
flat angles C4'-P-C4' energy: -64.369
flat angles P-C4'-P energy: -53.891
tors. eta vs tors. theta energy: -78.447
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -996.461177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.461177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.898304 (E_RNA)
where:
Base-Base interactions energy: -690.814
where: short stacking energy: -302.768
Base-Backbone interact. energy: 1.228
local terms energy: -307.312601
where:
bonds (distance) C4'-P energy: -57.276
bonds (distance) P-C4' energy: -62.795
flat angles C4'-P-C4' energy: -65.120
flat angles P-C4'-P energy: -40.030
tors. eta vs tors. theta energy: -82.092
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -999.248639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.248639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.395294 (E_RNA)
where:
Base-Base interactions energy: -704.915
where: short stacking energy: -272.141
Base-Backbone interact. energy: -0.730
local terms energy: -296.161533
where:
bonds (distance) C4'-P energy: -48.766
bonds (distance) P-C4' energy: -68.406
flat angles C4'-P-C4' energy: -65.913
flat angles P-C4'-P energy: -35.350
tors. eta vs tors. theta energy: -77.727
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -915.492377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.492377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.201104 (E_RNA)
where:
Base-Base interactions energy: -632.823
where: short stacking energy: -259.002
Base-Backbone interact. energy: -0.954
local terms energy: -282.424139
where:
bonds (distance) C4'-P energy: -57.770
bonds (distance) P-C4' energy: -65.887
flat angles C4'-P-C4' energy: -57.881
flat angles P-C4'-P energy: -36.794
tors. eta vs tors. theta energy: -64.092
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -990.833604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.833604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.273714 (E_RNA)
where:
Base-Base interactions energy: -705.561
where: short stacking energy: -289.744
Base-Backbone interact. energy: -0.740
local terms energy: -284.972655
where:
bonds (distance) C4'-P energy: -49.832
bonds (distance) P-C4' energy: -58.127
flat angles C4'-P-C4' energy: -58.800
flat angles P-C4'-P energy: -37.134
tors. eta vs tors. theta energy: -81.080
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -870.251202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.251202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.383617 (E_RNA)
where:
Base-Base interactions energy: -623.201
where: short stacking energy: -244.966
Base-Backbone interact. energy: 8.097
local terms energy: -256.279673
where:
bonds (distance) C4'-P energy: -53.396
bonds (distance) P-C4' energy: -52.040
flat angles C4'-P-C4' energy: -57.021
flat angles P-C4'-P energy: -34.970
tors. eta vs tors. theta energy: -58.852
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -815.573733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.573733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.310763 (E_RNA)
where:
Base-Base interactions energy: -549.560
where: short stacking energy: -227.178
Base-Backbone interact. energy: -0.432
local terms energy: -267.318292
where:
bonds (distance) C4'-P energy: -43.619
bonds (distance) P-C4' energy: -65.260
flat angles C4'-P-C4' energy: -65.672
flat angles P-C4'-P energy: -44.079
tors. eta vs tors. theta energy: -48.689
Dist. restrs. and SS energy: 1.737 (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: 4
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1223.909497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.909497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.150679 (E_RNA)
where:
Base-Base interactions energy: -855.083
where: short stacking energy: -352.049
Base-Backbone interact. energy: -0.141
local terms energy: -368.926597
where:
bonds (distance) C4'-P energy: -65.952
bonds (distance) P-C4' energy: -69.029
flat angles C4'-P-C4' energy: -79.060
flat angles P-C4'-P energy: -58.807
tors. eta vs tors. theta energy: -96.079
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1216.856088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.856088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.704101 (E_RNA)
where:
Base-Base interactions energy: -835.742
where: short stacking energy: -337.938
Base-Backbone interact. energy: -1.676
local terms energy: -380.285190
where:
bonds (distance) C4'-P energy: -78.167
bonds (distance) P-C4' energy: -71.740
flat angles C4'-P-C4' energy: -82.474
flat angles P-C4'-P energy: -53.709
tors. eta vs tors. theta energy: -94.195
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1140.000708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.000708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.239475 (E_RNA)
where:
Base-Base interactions energy: -787.700
where: short stacking energy: -315.258
Base-Backbone interact. energy: -1.180
local terms energy: -351.360262
where:
bonds (distance) C4'-P energy: -62.421
bonds (distance) P-C4' energy: -67.004
flat angles C4'-P-C4' energy: -75.738
flat angles P-C4'-P energy: -55.047
tors. eta vs tors. theta energy: -91.149
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1046.343633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.343633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.925733 (E_RNA)
where:
Base-Base interactions energy: -725.299
where: short stacking energy: -310.784
Base-Backbone interact. energy: -2.020
local terms energy: -319.606697
where:
bonds (distance) C4'-P energy: -45.151
bonds (distance) P-C4' energy: -61.828
flat angles C4'-P-C4' energy: -68.244
flat angles P-C4'-P energy: -56.523
tors. eta vs tors. theta energy: -87.861
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -1005.334329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.334329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.677863 (E_RNA)
where:
Base-Base interactions energy: -696.550
where: short stacking energy: -291.452
Base-Backbone interact. energy: 0.293
local terms energy: -311.420946
where:
bonds (distance) C4'-P energy: -58.212
bonds (distance) P-C4' energy: -55.303
flat angles C4'-P-C4' energy: -72.141
flat angles P-C4'-P energy: -48.326
tors. eta vs tors. theta energy: -77.439
Dist. restrs. and SS energy: 2.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -1033.291758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.291758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.196728 (E_RNA)
where:
Base-Base interactions energy: -733.613
where: short stacking energy: -295.070
Base-Backbone interact. energy: -0.698
local terms energy: -299.885308
where:
bonds (distance) C4'-P energy: -50.589
bonds (distance) P-C4' energy: -61.063
flat angles C4'-P-C4' energy: -61.059
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -78.403
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -951.511086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.511086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.856822 (E_RNA)
where:
Base-Base interactions energy: -676.130
where: short stacking energy: -264.726
Base-Backbone interact. energy: -0.683
local terms energy: -275.044349
where:
bonds (distance) C4'-P energy: -44.209
bonds (distance) P-C4' energy: -64.225
flat angles C4'-P-C4' energy: -62.348
flat angles P-C4'-P energy: -40.440
tors. eta vs tors. theta energy: -63.822
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -921.057609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.057609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.700021 (E_RNA)
where:
Base-Base interactions energy: -638.290
where: short stacking energy: -264.640
Base-Backbone interact. energy: 4.713
local terms energy: -288.123760
where:
bonds (distance) C4'-P energy: -55.465
bonds (distance) P-C4' energy: -56.928
flat angles C4'-P-C4' energy: -62.896
flat angles P-C4'-P energy: -36.251
tors. eta vs tors. theta energy: -76.584
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -819.788182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.788182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.909652 (E_RNA)
where:
Base-Base interactions energy: -565.490
where: short stacking energy: -231.024
Base-Backbone interact. energy: 1.890
local terms energy: -257.310171
where:
bonds (distance) C4'-P energy: -55.935
bonds (distance) P-C4' energy: -47.310
flat angles C4'-P-C4' energy: -62.157
flat angles P-C4'-P energy: -36.362
tors. eta vs tors. theta energy: -55.547
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -813.210227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.210227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.750751 (E_RNA)
where:
Base-Base interactions energy: -579.867
where: short stacking energy: -232.920
Base-Backbone interact. energy: -1.182
local terms energy: -232.701532
where:
bonds (distance) C4'-P energy: -46.281
bonds (distance) P-C4' energy: -56.158
flat angles C4'-P-C4' energy: -45.454
flat angles P-C4'-P energy: -37.375
tors. eta vs tors. theta energy: -47.434
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1240.920917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.920917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.474790 (E_RNA)
where:
Base-Base interactions energy: -891.329
where: short stacking energy: -335.097
Base-Backbone interact. energy: -2.707
local terms energy: -347.438540
where:
bonds (distance) C4'-P energy: -64.660
bonds (distance) P-C4' energy: -66.434
flat angles C4'-P-C4' energy: -72.312
flat angles P-C4'-P energy: -51.511
tors. eta vs tors. theta energy: -92.522
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1219.618116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.618116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.478439 (E_RNA)
where:
Base-Base interactions energy: -861.054
where: short stacking energy: -372.049
Base-Backbone interact. energy: -1.593
local terms energy: -357.831283
where:
bonds (distance) C4'-P energy: -53.640
bonds (distance) P-C4' energy: -68.064
flat angles C4'-P-C4' energy: -75.152
flat angles P-C4'-P energy: -56.035
tors. eta vs tors. theta energy: -104.940
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1140.598310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.598310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.928448 (E_RNA)
where:
Base-Base interactions energy: -801.406
where: short stacking energy: -324.815
Base-Backbone interact. energy: -0.954
local terms energy: -338.568544
where:
bonds (distance) C4'-P energy: -50.149
bonds (distance) P-C4' energy: -73.247
flat angles C4'-P-C4' energy: -69.921
flat angles P-C4'-P energy: -58.100
tors. eta vs tors. theta energy: -87.152
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1073.767591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.767591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.098187 (E_RNA)
where:
Base-Base interactions energy: -758.918
where: short stacking energy: -321.923
Base-Backbone interact. energy: -1.750
local terms energy: -313.431066
where:
bonds (distance) C4'-P energy: -52.132
bonds (distance) P-C4' energy: -57.705
flat angles C4'-P-C4' energy: -65.917
flat angles P-C4'-P energy: -45.530
tors. eta vs tors. theta energy: -92.146
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -1072.285317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.285317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.356104 (E_RNA)
where:
Base-Base interactions energy: -758.375
where: short stacking energy: -310.099
Base-Backbone interact. energy: -1.859
local terms energy: -315.063925
where:
bonds (distance) C4'-P energy: -62.308
bonds (distance) P-C4' energy: -55.238
flat angles C4'-P-C4' energy: -67.927
flat angles P-C4'-P energy: -51.663
tors. eta vs tors. theta energy: -77.929
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -943.572586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.572586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.194571 (E_RNA)
where:
Base-Base interactions energy: -640.831
where: short stacking energy: -254.834
Base-Backbone interact. energy: -0.213
local terms energy: -305.150181
where:
bonds (distance) C4'-P energy: -60.313
bonds (distance) P-C4' energy: -56.030
flat angles C4'-P-C4' energy: -67.869
flat angles P-C4'-P energy: -53.352
tors. eta vs tors. theta energy: -67.585
Dist. restrs. and SS energy: 2.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -939.416208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.416208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.906121 (E_RNA)
where:
Base-Base interactions energy: -654.241
where: short stacking energy: -259.087
Base-Backbone interact. energy: -1.447
local terms energy: -284.217715
where:
bonds (distance) C4'-P energy: -43.915
bonds (distance) P-C4' energy: -61.809
flat angles C4'-P-C4' energy: -61.913
flat angles P-C4'-P energy: -54.559
tors. eta vs tors. theta energy: -62.021
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -904.996492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.996492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.495936 (E_RNA)
where:
Base-Base interactions energy: -638.809
where: short stacking energy: -265.253
Base-Backbone interact. energy: 0.597
local terms energy: -267.284321
where:
bonds (distance) C4'-P energy: -46.005
bonds (distance) P-C4' energy: -52.936
flat angles C4'-P-C4' energy: -58.266
flat angles P-C4'-P energy: -42.954
tors. eta vs tors. theta energy: -67.124
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -832.426688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.426688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.216971 (E_RNA)
where:
Base-Base interactions energy: -592.798
where: short stacking energy: -243.043
Base-Backbone interact. energy: -2.190
local terms energy: -238.229242
where:
bonds (distance) C4'-P energy: -46.679
bonds (distance) P-C4' energy: -58.471
flat angles C4'-P-C4' energy: -55.841
flat angles P-C4'-P energy: -28.438
tors. eta vs tors. theta energy: -48.801
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -826.674899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.674899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.788783 (E_RNA)
where:
Base-Base interactions energy: -558.091
where: short stacking energy: -233.277
Base-Backbone interact. energy: 0.498
local terms energy: -272.196294
where:
bonds (distance) C4'-P energy: -52.752
bonds (distance) P-C4' energy: -61.052
flat angles C4'-P-C4' energy: -75.902
flat angles P-C4'-P energy: -31.122
tors. eta vs tors. theta energy: -51.369
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1240.625488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.625488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.706796 (E_RNA)
where:
Base-Base interactions energy: -894.016
where: short stacking energy: -353.310
Base-Backbone interact. energy: 4.690
local terms energy: -351.379961
where:
bonds (distance) C4'-P energy: -64.382
bonds (distance) P-C4' energy: -56.672
flat angles C4'-P-C4' energy: -76.395
flat angles P-C4'-P energy: -57.183
tors. eta vs tors. theta energy: -96.748
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1206.105839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.105839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.658338 (E_RNA)
where:
Base-Base interactions energy: -856.433
where: short stacking energy: -352.886
Base-Backbone interact. energy: -0.062
local terms energy: -350.163621
where:
bonds (distance) C4'-P energy: -67.788
bonds (distance) P-C4' energy: -61.990
flat angles C4'-P-C4' energy: -69.803
flat angles P-C4'-P energy: -52.788
tors. eta vs tors. theta energy: -97.794
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -1138.946281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.946281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.717412 (E_RNA)
where:
Base-Base interactions energy: -804.391
where: short stacking energy: -316.820
Base-Backbone interact. energy: 0.411
local terms energy: -335.737176
where:
bonds (distance) C4'-P energy: -56.558
bonds (distance) P-C4' energy: -66.238
flat angles C4'-P-C4' energy: -77.916
flat angles P-C4'-P energy: -54.630
tors. eta vs tors. theta energy: -80.395
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1105.966401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.966401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.066787 (E_RNA)
where:
Base-Base interactions energy: -765.187
where: short stacking energy: -321.087
Base-Backbone interact. energy: 0.001
local terms energy: -342.881380
where:
bonds (distance) C4'-P energy: -63.152
bonds (distance) P-C4' energy: -64.479
flat angles C4'-P-C4' energy: -76.090
flat angles P-C4'-P energy: -47.392
tors. eta vs tors. theta energy: -91.770
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -1072.693748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.693748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.604057 (E_RNA)
where:
Base-Base interactions energy: -728.988
where: short stacking energy: -317.465
Base-Backbone interact. energy: -1.545
local terms energy: -343.071415
where:
bonds (distance) C4'-P energy: -57.511
bonds (distance) P-C4' energy: -71.350
flat angles C4'-P-C4' energy: -79.741
flat angles P-C4'-P energy: -44.434
tors. eta vs tors. theta energy: -90.036
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -984.790162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.790162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.013680 (E_RNA)
where:
Base-Base interactions energy: -685.661
where: short stacking energy: -283.365
Base-Backbone interact. energy: -0.067
local terms energy: -299.285166
where:
bonds (distance) C4'-P energy: -55.644
bonds (distance) P-C4' energy: -65.177
flat angles C4'-P-C4' energy: -73.262
flat angles P-C4'-P energy: -34.058
tors. eta vs tors. theta energy: -71.145
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -943.973979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.973979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.801446 (E_RNA)
where:
Base-Base interactions energy: -658.593
where: short stacking energy: -270.323
Base-Backbone interact. energy: -1.096
local terms energy: -285.112435
where:
bonds (distance) C4'-P energy: -54.801
bonds (distance) P-C4' energy: -50.417
flat angles C4'-P-C4' energy: -65.650
flat angles P-C4'-P energy: -42.210
tors. eta vs tors. theta energy: -72.035
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -903.088855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.088855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.204320 (E_RNA)
where:
Base-Base interactions energy: -614.386
where: short stacking energy: -255.511
Base-Backbone interact. energy: -0.124
local terms energy: -289.694150
where:
bonds (distance) C4'-P energy: -54.168
bonds (distance) P-C4' energy: -59.620
flat angles C4'-P-C4' energy: -71.437
flat angles P-C4'-P energy: -47.516
tors. eta vs tors. theta energy: -56.953
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -826.747851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.747851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.950739 (E_RNA)
where:
Base-Base interactions energy: -587.819
where: short stacking energy: -253.820
Base-Backbone interact. energy: 3.632
local terms energy: -246.763772
where:
bonds (distance) C4'-P energy: -53.774
bonds (distance) P-C4' energy: -49.710
flat angles C4'-P-C4' energy: -56.179
flat angles P-C4'-P energy: -35.587
tors. eta vs tors. theta energy: -51.515
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -747.029296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.029296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.921635 (E_RNA)
where:
Base-Base interactions energy: -529.648
where: short stacking energy: -201.354
Base-Backbone interact. energy: 1.243
local terms energy: -222.516059
where:
bonds (distance) C4'-P energy: -61.560
bonds (distance) P-C4' energy: -46.056
flat angles C4'-P-C4' energy: -57.269
flat angles P-C4'-P energy: -17.023
tors. eta vs tors. theta energy: -40.608
Dist. restrs. and SS energy: 3.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1252.451236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.451236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.179813 (E_RNA)
where:
Base-Base interactions energy: -873.837
where: short stacking energy: -354.398
Base-Backbone interact. energy: -1.918
local terms energy: -377.424182
where:
bonds (distance) C4'-P energy: -69.706
bonds (distance) P-C4' energy: -64.852
flat angles C4'-P-C4' energy: -80.156
flat angles P-C4'-P energy: -57.629
tors. eta vs tors. theta energy: -105.082
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1203.023447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.023447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.348726 (E_RNA)
where:
Base-Base interactions energy: -848.960
where: short stacking energy: -346.700
Base-Backbone interact. energy: -2.089
local terms energy: -352.299899
where:
bonds (distance) C4'-P energy: -54.810
bonds (distance) P-C4' energy: -65.666
flat angles C4'-P-C4' energy: -80.715
flat angles P-C4'-P energy: -55.030
tors. eta vs tors. theta energy: -96.078
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1173.759158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.759158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.077896 (E_RNA)
where:
Base-Base interactions energy: -816.247
where: short stacking energy: -331.647
Base-Backbone interact. energy: -0.897
local terms energy: -356.934614
where:
bonds (distance) C4'-P energy: -65.630
bonds (distance) P-C4' energy: -71.881
flat angles C4'-P-C4' energy: -76.808
flat angles P-C4'-P energy: -57.270
tors. eta vs tors. theta energy: -85.346
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1099.371289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.371289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.412198 (E_RNA)
where:
Base-Base interactions energy: -777.491
where: short stacking energy: -335.833
Base-Backbone interact. energy: 5.422
local terms energy: -329.343237
where:
bonds (distance) C4'-P energy: -53.585
bonds (distance) P-C4' energy: -64.943
flat angles C4'-P-C4' energy: -68.723
flat angles P-C4'-P energy: -52.965
tors. eta vs tors. theta energy: -89.127
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: 8
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -1097.954489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.954489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.307706 (E_RNA)
where:
Base-Base interactions energy: -772.019
where: short stacking energy: -327.266
Base-Backbone interact. energy: -0.973
local terms energy: -325.315433
where:
bonds (distance) C4'-P energy: -61.967
bonds (distance) P-C4' energy: -44.792
flat angles C4'-P-C4' energy: -79.218
flat angles P-C4'-P energy: -48.822
tors. eta vs tors. theta energy: -90.516
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -979.843192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.843192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.128997 (E_RNA)
where:
Base-Base interactions energy: -691.189
where: short stacking energy: -294.001
Base-Backbone interact. energy: -1.543
local terms energy: -288.397031
where:
bonds (distance) C4'-P energy: -49.462
bonds (distance) P-C4' energy: -62.764
flat angles C4'-P-C4' energy: -63.073
flat angles P-C4'-P energy: -43.223
tors. eta vs tors. theta energy: -69.874
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: 7, replica: 6
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -936.409718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.409718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.476686 (E_RNA)
where:
Base-Base interactions energy: -657.733
where: short stacking energy: -287.746
Base-Backbone interact. energy: -0.176
local terms energy: -279.567414
where:
bonds (distance) C4'-P energy: -54.907
bonds (distance) P-C4' energy: -68.141
flat angles C4'-P-C4' energy: -51.548
flat angles P-C4'-P energy: -45.825
tors. eta vs tors. theta energy: -59.147
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -934.434679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.434679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.133229 (E_RNA)
where:
Base-Base interactions energy: -673.831
where: short stacking energy: -277.729
Base-Backbone interact. energy: 0.181
local terms energy: -263.483161
where:
bonds (distance) C4'-P energy: -40.055
bonds (distance) P-C4' energy: -63.817
flat angles C4'-P-C4' energy: -57.803
flat angles P-C4'-P energy: -38.935
tors. eta vs tors. theta energy: -62.873
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -817.529210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.529210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.335261 (E_RNA)
where:
Base-Base interactions energy: -609.384
where: short stacking energy: -248.499
Base-Backbone interact. energy: -0.350
local terms energy: -214.601294
where:
bonds (distance) C4'-P energy: -50.954
bonds (distance) P-C4' energy: -40.677
flat angles C4'-P-C4' energy: -46.523
flat angles P-C4'-P energy: -23.920
tors. eta vs tors. theta energy: -52.527
Dist. restrs. and SS energy: 6.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -814.737263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.737263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.716686 (E_RNA)
where:
Base-Base interactions energy: -578.604
where: short stacking energy: -235.874
Base-Backbone interact. energy: 0.706
local terms energy: -237.817982
where:
bonds (distance) C4'-P energy: -33.682
bonds (distance) P-C4' energy: -53.423
flat angles C4'-P-C4' energy: -67.513
flat angles P-C4'-P energy: -30.652
tors. eta vs tors. theta energy: -52.548
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1229.727903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.727903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.832313 (E_RNA)
where:
Base-Base interactions energy: -867.797
where: short stacking energy: -355.578
Base-Backbone interact. energy: -1.461
local terms energy: -360.574507
where:
bonds (distance) C4'-P energy: -64.210
bonds (distance) P-C4' energy: -69.630
flat angles C4'-P-C4' energy: -81.861
flat angles P-C4'-P energy: -49.361
tors. eta vs tors. theta energy: -95.513
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1225.825587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.825587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.025296 (E_RNA)
where:
Base-Base interactions energy: -856.692
where: short stacking energy: -352.021
Base-Backbone interact. energy: -1.335
local terms energy: -367.998142
where:
bonds (distance) C4'-P energy: -59.857
bonds (distance) P-C4' energy: -70.681
flat angles C4'-P-C4' energy: -87.054
flat angles P-C4'-P energy: -48.202
tors. eta vs tors. theta energy: -102.205
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1159.710896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.710896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.736072 (E_RNA)
where:
Base-Base interactions energy: -800.374
where: short stacking energy: -326.509
Base-Backbone interact. energy: -0.512
local terms energy: -358.849209
where:
bonds (distance) C4'-P energy: -65.684
bonds (distance) P-C4' energy: -71.927
flat angles C4'-P-C4' energy: -79.432
flat angles P-C4'-P energy: -54.271
tors. eta vs tors. theta energy: -87.535
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1121.159512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.159512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.797298 (E_RNA)
where:
Base-Base interactions energy: -787.521
where: short stacking energy: -321.206
Base-Backbone interact. energy: -1.534
local terms energy: -332.741875
where:
bonds (distance) C4'-P energy: -64.348
bonds (distance) P-C4' energy: -54.730
flat angles C4'-P-C4' energy: -71.603
flat angles P-C4'-P energy: -44.723
tors. eta vs tors. theta energy: -97.339
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -1063.306646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.306646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.484320 (E_RNA)
where:
Base-Base interactions energy: -738.435
where: short stacking energy: -294.420
Base-Backbone interact. energy: -1.027
local terms energy: -326.022280
where:
bonds (distance) C4'-P energy: -71.574
bonds (distance) P-C4' energy: -60.673
flat angles C4'-P-C4' energy: -63.615
flat angles P-C4'-P energy: -45.505
tors. eta vs tors. theta energy: -84.655
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -963.697356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.697356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.086070 (E_RNA)
where:
Base-Base interactions energy: -654.693
where: short stacking energy: -267.440
Base-Backbone interact. energy: -0.977
local terms energy: -308.415462
where:
bonds (distance) C4'-P energy: -58.965
bonds (distance) P-C4' energy: -64.975
flat angles C4'-P-C4' energy: -62.087
flat angles P-C4'-P energy: -55.857
tors. eta vs tors. theta energy: -66.531
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -922.278047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.278047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.255787 (E_RNA)
where:
Base-Base interactions energy: -647.863
where: short stacking energy: -254.259
Base-Backbone interact. energy: -1.192
local terms energy: -274.200088
where:
bonds (distance) C4'-P energy: -46.832
bonds (distance) P-C4' energy: -56.818
flat angles C4'-P-C4' energy: -61.854
flat angles P-C4'-P energy: -38.492
tors. eta vs tors. theta energy: -70.204
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -884.105296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.105296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.794929 (E_RNA)
where:
Base-Base interactions energy: -607.211
where: short stacking energy: -245.510
Base-Backbone interact. energy: 0.609
local terms energy: -282.192384
where:
bonds (distance) C4'-P energy: -62.910
bonds (distance) P-C4' energy: -58.478
flat angles C4'-P-C4' energy: -61.083
flat angles P-C4'-P energy: -40.993
tors. eta vs tors. theta energy: -58.728
Dist. restrs. and SS energy: 4.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -838.975358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.975358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.233818 (E_RNA)
where:
Base-Base interactions energy: -574.340
where: short stacking energy: -227.019
Base-Backbone interact. energy: -2.573
local terms energy: -264.320829
where:
bonds (distance) C4'-P energy: -45.213
bonds (distance) P-C4' energy: -62.583
flat angles C4'-P-C4' energy: -61.540
flat angles P-C4'-P energy: -32.920
tors. eta vs tors. theta energy: -62.064
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: 10, replica: 5
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -817.420219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.420219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.602008 (E_RNA)
where:
Base-Base interactions energy: -572.680
where: short stacking energy: -225.467
Base-Backbone interact. energy: -0.606
local terms energy: -246.315865
where:
bonds (distance) C4'-P energy: -62.117
bonds (distance) P-C4' energy: -44.161
flat angles C4'-P-C4' energy: -53.638
flat angles P-C4'-P energy: -30.961
tors. eta vs tors. theta energy: -55.439
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1242.151240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.151240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.468260 (E_RNA)
where:
Base-Base interactions energy: -874.411
where: short stacking energy: -370.001
Base-Backbone interact. energy: -1.184
local terms energy: -366.873653
where:
bonds (distance) C4'-P energy: -63.057
bonds (distance) P-C4' energy: -67.529
flat angles C4'-P-C4' energy: -71.310
flat angles P-C4'-P energy: -58.159
tors. eta vs tors. theta energy: -106.819
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1210.479267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.479267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.780540 (E_RNA)
where:
Base-Base interactions energy: -852.475
where: short stacking energy: -341.417
Base-Backbone interact. energy: 0.415
local terms energy: -358.720510
where:
bonds (distance) C4'-P energy: -58.346
bonds (distance) P-C4' energy: -65.539
flat angles C4'-P-C4' energy: -83.356
flat angles P-C4'-P energy: -49.294
tors. eta vs tors. theta energy: -102.186
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1163.870458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.870458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.567540 (E_RNA)
where:
Base-Base interactions energy: -812.559
where: short stacking energy: -323.557
Base-Backbone interact. energy: -0.563
local terms energy: -351.445251
where:
bonds (distance) C4'-P energy: -65.091
bonds (distance) P-C4' energy: -64.252
flat angles C4'-P-C4' energy: -77.588
flat angles P-C4'-P energy: -50.498
tors. eta vs tors. theta energy: -94.016
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1120.969860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.969860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.484046 (E_RNA)
where:
Base-Base interactions energy: -785.051
where: short stacking energy: -334.555
Base-Backbone interact. energy: -1.604
local terms energy: -335.829953
where:
bonds (distance) C4'-P energy: -52.925
bonds (distance) P-C4' energy: -61.419
flat angles C4'-P-C4' energy: -82.795
flat angles P-C4'-P energy: -48.444
tors. eta vs tors. theta energy: -90.247
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -1078.849315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.849315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.509487 (E_RNA)
where:
Base-Base interactions energy: -761.430
where: short stacking energy: -303.057
Base-Backbone interact. energy: 0.896
local terms energy: -318.975157
where:
bonds (distance) C4'-P energy: -55.843
bonds (distance) P-C4' energy: -54.637
flat angles C4'-P-C4' energy: -74.653
flat angles P-C4'-P energy: -55.116
tors. eta vs tors. theta energy: -78.727
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -949.152756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.152756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.753967 (E_RNA)
where:
Base-Base interactions energy: -659.832
where: short stacking energy: -260.057
Base-Backbone interact. energy: -1.249
local terms energy: -288.672919
where:
bonds (distance) C4'-P energy: -56.824
bonds (distance) P-C4' energy: -60.483
flat angles C4'-P-C4' energy: -69.514
flat angles P-C4'-P energy: -43.449
tors. eta vs tors. theta energy: -58.402
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -898.496074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.496074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.492381 (E_RNA)
where:
Base-Base interactions energy: -614.131
where: short stacking energy: -257.761
Base-Backbone interact. energy: -1.595
local terms energy: -287.766649
where:
bonds (distance) C4'-P energy: -55.274
bonds (distance) P-C4' energy: -56.046
flat angles C4'-P-C4' energy: -70.214
flat angles P-C4'-P energy: -37.537
tors. eta vs tors. theta energy: -68.695
Dist. restrs. and SS energy: 4.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -912.060460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.060460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.012405 (E_RNA)
where:
Base-Base interactions energy: -639.188
where: short stacking energy: -231.423
Base-Backbone interact. energy: -1.210
local terms energy: -272.614669
where:
bonds (distance) C4'-P energy: -49.709
bonds (distance) P-C4' energy: -46.210
flat angles C4'-P-C4' energy: -71.799
flat angles P-C4'-P energy: -46.372
tors. eta vs tors. theta energy: -58.525
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -808.807236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.807236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.820994 (E_RNA)
where:
Base-Base interactions energy: -565.719
where: short stacking energy: -240.480
Base-Backbone interact. energy: -1.226
local terms energy: -248.876020
where:
bonds (distance) C4'-P energy: -58.936
bonds (distance) P-C4' energy: -47.990
flat angles C4'-P-C4' energy: -55.385
flat angles P-C4'-P energy: -28.806
tors. eta vs tors. theta energy: -57.759
Dist. restrs. and SS energy: 7.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -782.772451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.772451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.113936 (E_RNA)
where:
Base-Base interactions energy: -544.717
where: short stacking energy: -218.889
Base-Backbone interact. energy: -2.380
local terms energy: -240.017126
where:
bonds (distance) C4'-P energy: -45.694
bonds (distance) P-C4' energy: -49.447
flat angles C4'-P-C4' energy: -58.719
flat angles P-C4'-P energy: -39.500
tors. eta vs tors. theta energy: -46.657
Dist. restrs. and SS energy: 4.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1258.987527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.987527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.435653 (E_RNA)
where:
Base-Base interactions energy: -885.536
where: short stacking energy: -355.923
Base-Backbone interact. energy: -0.793
local terms energy: -373.106469
where:
bonds (distance) C4'-P energy: -70.761
bonds (distance) P-C4' energy: -73.503
flat angles C4'-P-C4' energy: -75.164
flat angles P-C4'-P energy: -52.870
tors. eta vs tors. theta energy: -100.809
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1179.918225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.918225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.023602 (E_RNA)
where:
Base-Base interactions energy: -825.115
where: short stacking energy: -325.578
Base-Backbone interact. energy: -0.659
local terms energy: -355.250168
where:
bonds (distance) C4'-P energy: -63.229
bonds (distance) P-C4' energy: -70.736
flat angles C4'-P-C4' energy: -79.598
flat angles P-C4'-P energy: -52.140
tors. eta vs tors. theta energy: -89.547
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1183.243935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.243935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.070542 (E_RNA)
where:
Base-Base interactions energy: -827.041
where: short stacking energy: -335.779
Base-Backbone interact. energy: 0.616
local terms energy: -357.644729
where:
bonds (distance) C4'-P energy: -67.170
bonds (distance) P-C4' energy: -53.066
flat angles C4'-P-C4' energy: -79.534
flat angles P-C4'-P energy: -54.220
tors. eta vs tors. theta energy: -103.654
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1109.247449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.247449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.187960 (E_RNA)
where:
Base-Base interactions energy: -757.984
where: short stacking energy: -327.152
Base-Backbone interact. energy: -1.349
local terms energy: -352.854226
where:
bonds (distance) C4'-P energy: -67.820
bonds (distance) P-C4' energy: -52.570
flat angles C4'-P-C4' energy: -77.773
flat angles P-C4'-P energy: -58.291
tors. eta vs tors. theta energy: -96.400
Dist. restrs. and SS energy: 2.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1110.554728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.554728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.277540 (E_RNA)
where:
Base-Base interactions energy: -769.082
where: short stacking energy: -312.102
Base-Backbone interact. energy: -0.642
local terms energy: -342.554024
where:
bonds (distance) C4'-P energy: -65.990
bonds (distance) P-C4' energy: -62.342
flat angles C4'-P-C4' energy: -70.344
flat angles P-C4'-P energy: -51.696
tors. eta vs tors. theta energy: -92.183
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -974.713888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.713888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.421962 (E_RNA)
where:
Base-Base interactions energy: -681.638
where: short stacking energy: -288.285
Base-Backbone interact. energy: -0.623
local terms energy: -293.160034
where:
bonds (distance) C4'-P energy: -52.496
bonds (distance) P-C4' energy: -56.276
flat angles C4'-P-C4' energy: -63.099
flat angles P-C4'-P energy: -50.889
tors. eta vs tors. theta energy: -70.400
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -950.630485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.630485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.153797 (E_RNA)
where:
Base-Base interactions energy: -660.733
where: short stacking energy: -293.266
Base-Backbone interact. energy: -0.361
local terms energy: -290.059359
where:
bonds (distance) C4'-P energy: -52.270
bonds (distance) P-C4' energy: -50.391
flat angles C4'-P-C4' energy: -63.183
flat angles P-C4'-P energy: -45.408
tors. eta vs tors. theta energy: -78.807
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -914.768569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.768569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.719228 (E_RNA)
where:
Base-Base interactions energy: -648.974
where: short stacking energy: -252.574
Base-Backbone interact. energy: -0.932
local terms energy: -265.813055
where:
bonds (distance) C4'-P energy: -62.003
bonds (distance) P-C4' energy: -56.724
flat angles C4'-P-C4' energy: -57.900
flat angles P-C4'-P energy: -27.571
tors. eta vs tors. theta energy: -61.615
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: 9, replica: 3
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -826.016871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.016871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.101316 (E_RNA)
where:
Base-Base interactions energy: -564.962
where: short stacking energy: -216.748
Base-Backbone interact. energy: 0.294
local terms energy: -262.433475
where:
bonds (distance) C4'-P energy: -39.731
bonds (distance) P-C4' energy: -63.447
flat angles C4'-P-C4' energy: -69.399
flat angles P-C4'-P energy: -43.506
tors. eta vs tors. theta energy: -46.350
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -782.248796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.248796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.352274 (E_RNA)
where:
Base-Base interactions energy: -583.159
where: short stacking energy: -234.614
Base-Backbone interact. energy: -3.615
local terms energy: -202.577588
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -55.527
flat angles C4'-P-C4' energy: -62.705
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -35.032
Dist. restrs. and SS energy: 7.103 (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: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1252.386643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.386643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.848175 (E_RNA)
where:
Base-Base interactions energy: -858.896
where: short stacking energy: -344.364
Base-Backbone interact. energy: 0.710
local terms energy: -394.662884
where:
bonds (distance) C4'-P energy: -74.067
bonds (distance) P-C4' energy: -76.261
flat angles C4'-P-C4' energy: -84.336
flat angles P-C4'-P energy: -55.814
tors. eta vs tors. theta energy: -104.184
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1185.640894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.640894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.204139 (E_RNA)
where:
Base-Base interactions energy: -826.816
where: short stacking energy: -342.210
Base-Backbone interact. energy: -1.292
local terms energy: -358.095671
where:
bonds (distance) C4'-P energy: -64.750
bonds (distance) P-C4' energy: -71.843
flat angles C4'-P-C4' energy: -77.037
flat angles P-C4'-P energy: -50.687
tors. eta vs tors. theta energy: -93.779
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1182.782166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.782166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.783666 (E_RNA)
where:
Base-Base interactions energy: -846.700
where: short stacking energy: -353.305
Base-Backbone interact. energy: -0.966
local terms energy: -336.117818
where:
bonds (distance) C4'-P energy: -58.718
bonds (distance) P-C4' energy: -56.340
flat angles C4'-P-C4' energy: -72.599
flat angles P-C4'-P energy: -48.428
tors. eta vs tors. theta energy: -100.033
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: 4, replica: 8
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1095.932277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.932277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.219534 (E_RNA)
where:
Base-Base interactions energy: -751.386
where: short stacking energy: -315.293
Base-Backbone interact. energy: -1.006
local terms energy: -345.827597
where:
bonds (distance) C4'-P energy: -63.895
bonds (distance) P-C4' energy: -64.831
flat angles C4'-P-C4' energy: -77.346
flat angles P-C4'-P energy: -48.769
tors. eta vs tors. theta energy: -90.987
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: 9
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1092.883846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.883846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.605103 (E_RNA)
where:
Base-Base interactions energy: -782.417
where: short stacking energy: -327.485
Base-Backbone interact. energy: -0.229
local terms energy: -312.959019
where:
bonds (distance) C4'-P energy: -51.085
bonds (distance) P-C4' energy: -57.979
flat angles C4'-P-C4' energy: -68.002
flat angles P-C4'-P energy: -48.140
tors. eta vs tors. theta energy: -87.753
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: 6
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -963.432541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.432541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.119458 (E_RNA)
where:
Base-Base interactions energy: -663.853
where: short stacking energy: -278.205
Base-Backbone interact. energy: -2.264
local terms energy: -298.002066
where:
bonds (distance) C4'-P energy: -55.462
bonds (distance) P-C4' energy: -57.845
flat angles C4'-P-C4' energy: -68.684
flat angles P-C4'-P energy: -40.498
tors. eta vs tors. theta energy: -75.512
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -920.689738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.689738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.307535 (E_RNA)
where:
Base-Base interactions energy: -641.376
where: short stacking energy: -269.461
Base-Backbone interact. energy: 0.878
local terms energy: -280.809594
where:
bonds (distance) C4'-P energy: -54.201
bonds (distance) P-C4' energy: -58.609
flat angles C4'-P-C4' energy: -66.255
flat angles P-C4'-P energy: -43.805
tors. eta vs tors. theta energy: -57.940
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -865.934313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.934313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.331622 (E_RNA)
where:
Base-Base interactions energy: -617.338
where: short stacking energy: -254.843
Base-Backbone interact. energy: -0.135
local terms energy: -251.858624
where:
bonds (distance) C4'-P energy: -64.528
bonds (distance) P-C4' energy: -49.777
flat angles C4'-P-C4' energy: -48.407
flat angles P-C4'-P energy: -31.813
tors. eta vs tors. theta energy: -57.333
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -811.020671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.020671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.476748 (E_RNA)
where:
Base-Base interactions energy: -555.525
where: short stacking energy: -228.835
Base-Backbone interact. energy: -0.107
local terms energy: -259.844420
where:
bonds (distance) C4'-P energy: -61.920
bonds (distance) P-C4' energy: -50.249
flat angles C4'-P-C4' energy: -57.533
flat angles P-C4'-P energy: -38.998
tors. eta vs tors. theta energy: -51.144
Dist. restrs. and SS energy: 4.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -796.223562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.223562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.039897 (E_RNA)
where:
Base-Base interactions energy: -560.388
where: short stacking energy: -235.094
Base-Backbone interact. energy: -0.218
local terms energy: -240.433969
where:
bonds (distance) C4'-P energy: -51.288
bonds (distance) P-C4' energy: -62.939
flat angles C4'-P-C4' energy: -51.820
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -48.543
Dist. restrs. and SS energy: 4.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1236.265929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.265929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.027455 (E_RNA)
where:
Base-Base interactions energy: -879.549
where: short stacking energy: -355.418
Base-Backbone interact. energy: -1.192
local terms energy: -356.286437
where:
bonds (distance) C4'-P energy: -58.318
bonds (distance) P-C4' energy: -64.598
flat angles C4'-P-C4' energy: -80.654
flat angles P-C4'-P energy: -53.687
tors. eta vs tors. theta energy: -99.029
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1207.597333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.597333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.180908 (E_RNA)
where:
Base-Base interactions energy: -865.537
where: short stacking energy: -364.058
Base-Backbone interact. energy: -0.721
local terms energy: -341.922231
where:
bonds (distance) C4'-P energy: -63.218
bonds (distance) P-C4' energy: -60.363
flat angles C4'-P-C4' energy: -68.869
flat angles P-C4'-P energy: -44.468
tors. eta vs tors. theta energy: -105.005
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1147.836413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.836413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.974811 (E_RNA)
where:
Base-Base interactions energy: -806.929
where: short stacking energy: -337.887
Base-Backbone interact. energy: 1.253
local terms energy: -342.299719
where:
bonds (distance) C4'-P energy: -58.160
bonds (distance) P-C4' energy: -66.209
flat angles C4'-P-C4' energy: -68.220
flat angles P-C4'-P energy: -54.869
tors. eta vs tors. theta energy: -94.841
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -1117.187541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.187541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.631655 (E_RNA)
where:
Base-Base interactions energy: -788.112
where: short stacking energy: -312.770
Base-Backbone interact. energy: -1.172
local terms energy: -330.347012
where:
bonds (distance) C4'-P energy: -62.392
bonds (distance) P-C4' energy: -55.389
flat angles C4'-P-C4' energy: -72.611
flat angles P-C4'-P energy: -51.122
tors. eta vs tors. theta energy: -88.834
Dist. restrs. and SS energy: 2.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -1079.263125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.263125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.069961 (E_RNA)
where:
Base-Base interactions energy: -750.455
where: short stacking energy: -321.686
Base-Backbone interact. energy: 2.183
local terms energy: -333.798108
where:
bonds (distance) C4'-P energy: -63.963
bonds (distance) P-C4' energy: -62.269
flat angles C4'-P-C4' energy: -78.834
flat angles P-C4'-P energy: -34.276
tors. eta vs tors. theta energy: -94.456
Dist. restrs. and SS energy: 2.807 (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: 159
Temperature: 1.150000
Total energy: -948.860682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.860682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.712550 (E_RNA)
where:
Base-Base interactions energy: -651.557
where: short stacking energy: -273.508
Base-Backbone interact. energy: -0.858
local terms energy: -297.297397
where:
bonds (distance) C4'-P energy: -56.493
bonds (distance) P-C4' energy: -58.645
flat angles C4'-P-C4' energy: -68.966
flat angles P-C4'-P energy: -43.303
tors. eta vs tors. theta energy: -69.890
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -935.644120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.644120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.861291 (E_RNA)
where:
Base-Base interactions energy: -647.762
where: short stacking energy: -267.948
Base-Backbone interact. energy: -0.683
local terms energy: -287.416227
where:
bonds (distance) C4'-P energy: -52.102
bonds (distance) P-C4' energy: -47.076
flat angles C4'-P-C4' energy: -65.536
flat angles P-C4'-P energy: -41.676
tors. eta vs tors. theta energy: -81.025
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -920.646291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.646291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.262163 (E_RNA)
where:
Base-Base interactions energy: -627.460
where: short stacking energy: -260.168
Base-Backbone interact. energy: -1.082
local terms energy: -292.720278
where:
bonds (distance) C4'-P energy: -50.088
bonds (distance) P-C4' energy: -58.689
flat angles C4'-P-C4' energy: -68.384
flat angles P-C4'-P energy: -45.111
tors. eta vs tors. theta energy: -70.448
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -816.339194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.339194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.446908 (E_RNA)
where:
Base-Base interactions energy: -578.416
where: short stacking energy: -225.307
Base-Backbone interact. energy: -0.010
local terms energy: -247.021055
where:
bonds (distance) C4'-P energy: -53.427
bonds (distance) P-C4' energy: -55.894
flat angles C4'-P-C4' energy: -63.697
flat angles P-C4'-P energy: -32.785
tors. eta vs tors. theta energy: -41.219
Dist. restrs. and SS energy: 9.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -795.271869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.271869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.648183 (E_RNA)
where:
Base-Base interactions energy: -557.124
where: short stacking energy: -223.843
Base-Backbone interact. energy: 1.400
local terms energy: -240.924487
where:
bonds (distance) C4'-P energy: -49.818
bonds (distance) P-C4' energy: -54.884
flat angles C4'-P-C4' energy: -56.381
flat angles P-C4'-P energy: -30.305
tors. eta vs tors. theta energy: -49.536
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1239.026461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.026461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.452446 (E_RNA)
where:
Base-Base interactions energy: -882.606
where: short stacking energy: -353.821
Base-Backbone interact. energy: -0.789
local terms energy: -356.057935
where:
bonds (distance) C4'-P energy: -71.337
bonds (distance) P-C4' energy: -62.544
flat angles C4'-P-C4' energy: -73.627
flat angles P-C4'-P energy: -56.009
tors. eta vs tors. theta energy: -92.540
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1211.700694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.700694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.014511 (E_RNA)
where:
Base-Base interactions energy: -848.116
where: short stacking energy: -354.614
Base-Backbone interact. energy: -1.985
local terms energy: -361.913300
where:
bonds (distance) C4'-P energy: -69.223
bonds (distance) P-C4' energy: -59.543
flat angles C4'-P-C4' energy: -76.113
flat angles P-C4'-P energy: -54.296
tors. eta vs tors. theta energy: -102.738
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -1132.908222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.908222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.242356 (E_RNA)
where:
Base-Base interactions energy: -800.817
where: short stacking energy: -306.699
Base-Backbone interact. energy: -1.081
local terms energy: -331.344598
where:
bonds (distance) C4'-P energy: -62.614
bonds (distance) P-C4' energy: -63.635
flat angles C4'-P-C4' energy: -65.569
flat angles P-C4'-P energy: -49.830
tors. eta vs tors. theta energy: -89.696
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1105.217241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.217241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.894016 (E_RNA)
where:
Base-Base interactions energy: -793.203
where: short stacking energy: -326.539
Base-Backbone interact. energy: 1.920
local terms energy: -316.611128
where:
bonds (distance) C4'-P energy: -58.167
bonds (distance) P-C4' energy: -58.245
flat angles C4'-P-C4' energy: -67.569
flat angles P-C4'-P energy: -42.520
tors. eta vs tors. theta energy: -90.110
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: 8
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1029.489813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.489813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.033718 (E_RNA)
where:
Base-Base interactions energy: -713.026
where: short stacking energy: -295.761
Base-Backbone interact. energy: -0.458
local terms energy: -316.549206
where:
bonds (distance) C4'-P energy: -58.472
bonds (distance) P-C4' energy: -61.356
flat angles C4'-P-C4' energy: -67.834
flat angles P-C4'-P energy: -49.652
tors. eta vs tors. theta energy: -79.234
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -984.109512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.109512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.560992 (E_RNA)
where:
Base-Base interactions energy: -668.304
where: short stacking energy: -292.240
Base-Backbone interact. energy: -0.364
local terms energy: -315.892686
where:
bonds (distance) C4'-P energy: -61.232
bonds (distance) P-C4' energy: -59.039
flat angles C4'-P-C4' energy: -73.900
flat angles P-C4'-P energy: -38.254
tors. eta vs tors. theta energy: -83.468
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -940.045017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.045017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.304859 (E_RNA)
where:
Base-Base interactions energy: -639.715
where: short stacking energy: -274.245
Base-Backbone interact. energy: 1.577
local terms energy: -302.166642
where:
bonds (distance) C4'-P energy: -56.434
bonds (distance) P-C4' energy: -69.641
flat angles C4'-P-C4' energy: -55.972
flat angles P-C4'-P energy: -45.233
tors. eta vs tors. theta energy: -74.887
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -916.499774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.499774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.648017 (E_RNA)
where:
Base-Base interactions energy: -639.281
where: short stacking energy: -259.493
Base-Backbone interact. energy: -0.498
local terms energy: -278.781101
where:
bonds (distance) C4'-P energy: -41.772
bonds (distance) P-C4' energy: -56.699
flat angles C4'-P-C4' energy: -54.832
flat angles P-C4'-P energy: -57.715
tors. eta vs tors. theta energy: -67.764
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -832.224283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.224283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.344217 (E_RNA)
where:
Base-Base interactions energy: -557.410
where: short stacking energy: -234.556
Base-Backbone interact. energy: 5.026
local terms energy: -280.959917
where:
bonds (distance) C4'-P energy: -65.371
bonds (distance) P-C4' energy: -66.731
flat angles C4'-P-C4' energy: -58.783
flat angles P-C4'-P energy: -40.186
tors. eta vs tors. theta energy: -49.889
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -803.911647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.911647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.869332 (E_RNA)
where:
Base-Base interactions energy: -557.085
where: short stacking energy: -225.444
Base-Backbone interact. energy: 0.936
local terms energy: -253.720482
where:
bonds (distance) C4'-P energy: -53.294
bonds (distance) P-C4' energy: -51.127
flat angles C4'-P-C4' energy: -53.076
flat angles P-C4'-P energy: -40.998
tors. eta vs tors. theta energy: -55.225
Dist. restrs. and SS energy: 5.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1232.545750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.545750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.798585 (E_RNA)
where:
Base-Base interactions energy: -864.780
where: short stacking energy: -364.114
Base-Backbone interact. energy: -0.272
local terms energy: -367.746244
where:
bonds (distance) C4'-P energy: -70.502
bonds (distance) P-C4' energy: -65.955
flat angles C4'-P-C4' energy: -74.246
flat angles P-C4'-P energy: -57.885
tors. eta vs tors. theta energy: -99.159
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1169.766923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.766923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.568433 (E_RNA)
where:
Base-Base interactions energy: -812.884
where: short stacking energy: -337.010
Base-Backbone interact. energy: -0.875
local terms energy: -356.809797
where:
bonds (distance) C4'-P energy: -62.272
bonds (distance) P-C4' energy: -69.644
flat angles C4'-P-C4' energy: -76.242
flat angles P-C4'-P energy: -51.389
tors. eta vs tors. theta energy: -97.263
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1147.052611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.052611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.482136 (E_RNA)
where:
Base-Base interactions energy: -806.953
where: short stacking energy: -327.993
Base-Backbone interact. energy: -2.203
local terms energy: -339.325749
where:
bonds (distance) C4'-P energy: -68.548
bonds (distance) P-C4' energy: -60.671
flat angles C4'-P-C4' energy: -78.158
flat angles P-C4'-P energy: -50.253
tors. eta vs tors. theta energy: -81.696
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: 4, replica: 9
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1091.302893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.302893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.616812 (E_RNA)
where:
Base-Base interactions energy: -770.102
where: short stacking energy: -310.612
Base-Backbone interact. energy: -0.919
local terms energy: -323.595770
where:
bonds (distance) C4'-P energy: -49.574
bonds (distance) P-C4' energy: -59.407
flat angles C4'-P-C4' energy: -74.313
flat angles P-C4'-P energy: -51.376
tors. eta vs tors. theta energy: -88.926
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: 5, replica: 8
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -1043.993649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.993649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.495787 (E_RNA)
where:
Base-Base interactions energy: -722.362
where: short stacking energy: -306.948
Base-Backbone interact. energy: 1.383
local terms energy: -323.516621
where:
bonds (distance) C4'-P energy: -57.950
bonds (distance) P-C4' energy: -69.782
flat angles C4'-P-C4' energy: -69.649
flat angles P-C4'-P energy: -48.708
tors. eta vs tors. theta energy: -77.428
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -979.118368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.118368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.849775 (E_RNA)
where:
Base-Base interactions energy: -692.690
where: short stacking energy: -299.104
Base-Backbone interact. energy: 0.489
local terms energy: -287.649020
where:
bonds (distance) C4'-P energy: -49.339
bonds (distance) P-C4' energy: -62.330
flat angles C4'-P-C4' energy: -50.718
flat angles P-C4'-P energy: -43.813
tors. eta vs tors. theta energy: -81.450
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -941.244612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.244612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.548476 (E_RNA)
where:
Base-Base interactions energy: -669.130
where: short stacking energy: -257.353
Base-Backbone interact. energy: -1.107
local terms energy: -271.311657
where:
bonds (distance) C4'-P energy: -51.168
bonds (distance) P-C4' energy: -55.439
flat angles C4'-P-C4' energy: -58.299
flat angles P-C4'-P energy: -31.525
tors. eta vs tors. theta energy: -74.881
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -908.674833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.674833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.341237 (E_RNA)
where:
Base-Base interactions energy: -629.709
where: short stacking energy: -262.737
Base-Backbone interact. energy: -0.490
local terms energy: -281.114313
where:
bonds (distance) C4'-P energy: -60.432
bonds (distance) P-C4' energy: -56.541
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -29.261
tors. eta vs tors. theta energy: -61.459
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -853.411786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.411786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.475871 (E_RNA)
where:
Base-Base interactions energy: -590.964
where: short stacking energy: -235.896
Base-Backbone interact. energy: 1.597
local terms energy: -265.108684
where:
bonds (distance) C4'-P energy: -55.814
bonds (distance) P-C4' energy: -54.091
flat angles C4'-P-C4' energy: -63.406
flat angles P-C4'-P energy: -37.663
tors. eta vs tors. theta energy: -54.134
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -800.304042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.304042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.834379 (E_RNA)
where:
Base-Base interactions energy: -568.477
where: short stacking energy: -229.862
Base-Backbone interact. energy: -0.480
local terms energy: -235.938871
where:
bonds (distance) C4'-P energy: -54.592
bonds (distance) P-C4' energy: -46.022
flat angles C4'-P-C4' energy: -54.432
flat angles P-C4'-P energy: -37.295
tors. eta vs tors. theta energy: -43.598
Dist. restrs. and SS energy: 4.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1240.961171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.961171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.133152 (E_RNA)
where:
Base-Base interactions energy: -906.341
where: short stacking energy: -366.356
Base-Backbone interact. energy: -2.345
local terms energy: -332.447136
where:
bonds (distance) C4'-P energy: -50.801
bonds (distance) P-C4' energy: -60.509
flat angles C4'-P-C4' energy: -73.056
flat angles P-C4'-P energy: -51.651
tors. eta vs tors. theta energy: -96.430
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1205.012975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.012975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.394970 (E_RNA)
where:
Base-Base interactions energy: -851.204
where: short stacking energy: -329.800
Base-Backbone interact. energy: 0.087
local terms energy: -354.278588
where:
bonds (distance) C4'-P energy: -58.067
bonds (distance) P-C4' energy: -71.029
flat angles C4'-P-C4' energy: -77.964
flat angles P-C4'-P energy: -54.259
tors. eta vs tors. theta energy: -92.960
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -1163.403316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.403316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.233113 (E_RNA)
where:
Base-Base interactions energy: -827.467
where: short stacking energy: -334.126
Base-Backbone interact. energy: -1.649
local terms energy: -335.117373
where:
bonds (distance) C4'-P energy: -62.396
bonds (distance) P-C4' energy: -62.035
flat angles C4'-P-C4' energy: -79.068
flat angles P-C4'-P energy: -51.876
tors. eta vs tors. theta energy: -79.743
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -1109.038547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.038547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.418304 (E_RNA)
where:
Base-Base interactions energy: -768.225
where: short stacking energy: -325.924
Base-Backbone interact. energy: 0.915
local terms energy: -342.108969
where:
bonds (distance) C4'-P energy: -67.998
bonds (distance) P-C4' energy: -62.154
flat angles C4'-P-C4' energy: -68.937
flat angles P-C4'-P energy: -49.673
tors. eta vs tors. theta energy: -93.348
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -1017.568740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.568740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.177927 (E_RNA)
where:
Base-Base interactions energy: -688.826
where: short stacking energy: -299.209
Base-Backbone interact. energy: -1.096
local terms energy: -328.255572
where:
bonds (distance) C4'-P energy: -64.597
bonds (distance) P-C4' energy: -64.210
flat angles C4'-P-C4' energy: -74.537
flat angles P-C4'-P energy: -44.029
tors. eta vs tors. theta energy: -80.883
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -1042.946604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.946604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.716807 (E_RNA)
where:
Base-Base interactions energy: -726.287
where: short stacking energy: -298.636
Base-Backbone interact. energy: -1.364
local terms energy: -316.065283
where:
bonds (distance) C4'-P energy: -56.456
bonds (distance) P-C4' energy: -65.536
flat angles C4'-P-C4' energy: -71.398
flat angles P-C4'-P energy: -46.357
tors. eta vs tors. theta energy: -76.318
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -928.930491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.930491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.128252 (E_RNA)
where:
Base-Base interactions energy: -640.648
where: short stacking energy: -271.397
Base-Backbone interact. energy: -1.126
local terms energy: -288.354301
where:
bonds (distance) C4'-P energy: -55.221
bonds (distance) P-C4' energy: -56.471
flat angles C4'-P-C4' energy: -69.754
flat angles P-C4'-P energy: -37.319
tors. eta vs tors. theta energy: -69.590
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -922.923587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.923587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.667220 (E_RNA)
where:
Base-Base interactions energy: -645.692
where: short stacking energy: -273.838
Base-Backbone interact. energy: 6.301
local terms energy: -285.000135
where:
bonds (distance) C4'-P energy: -46.024
bonds (distance) P-C4' energy: -52.683
flat angles C4'-P-C4' energy: -66.031
flat angles P-C4'-P energy: -44.666
tors. eta vs tors. theta energy: -75.596
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -858.437394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.437394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.407110 (E_RNA)
where:
Base-Base interactions energy: -599.791
where: short stacking energy: -244.933
Base-Backbone interact. energy: 0.218
local terms energy: -259.834528
where:
bonds (distance) C4'-P energy: -48.159
bonds (distance) P-C4' energy: -53.909
flat angles C4'-P-C4' energy: -54.649
flat angles P-C4'-P energy: -44.825
tors. eta vs tors. theta energy: -58.293
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -815.233805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.233805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.120204 (E_RNA)
where:
Base-Base interactions energy: -560.138
where: short stacking energy: -225.246
Base-Backbone interact. energy: -1.405
local terms energy: -261.576755
where:
bonds (distance) C4'-P energy: -57.648
bonds (distance) P-C4' energy: -45.961
flat angles C4'-P-C4' energy: -55.105
flat angles P-C4'-P energy: -42.638
tors. eta vs tors. theta energy: -60.224
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: 1, replica: 4
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1255.955795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.955795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.234972 (E_RNA)
where:
Base-Base interactions energy: -871.610
where: short stacking energy: -360.410
Base-Backbone interact. energy: -1.658
local terms energy: -382.967000
where:
bonds (distance) C4'-P energy: -70.743
bonds (distance) P-C4' energy: -75.756
flat angles C4'-P-C4' energy: -77.459
flat angles P-C4'-P energy: -60.285
tors. eta vs tors. theta energy: -98.724
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1202.055903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.055903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.094848 (E_RNA)
where:
Base-Base interactions energy: -839.510
where: short stacking energy: -339.496
Base-Backbone interact. energy: -1.208
local terms energy: -362.376912
where:
bonds (distance) C4'-P energy: -63.758
bonds (distance) P-C4' energy: -70.113
flat angles C4'-P-C4' energy: -82.619
flat angles P-C4'-P energy: -48.667
tors. eta vs tors. theta energy: -97.219
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1147.229321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.229321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.943438 (E_RNA)
where:
Base-Base interactions energy: -800.570
where: short stacking energy: -317.112
Base-Backbone interact. energy: -1.184
local terms energy: -346.190106
where:
bonds (distance) C4'-P energy: -57.901
bonds (distance) P-C4' energy: -67.779
flat angles C4'-P-C4' energy: -75.898
flat angles P-C4'-P energy: -58.694
tors. eta vs tors. theta energy: -85.917
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1100.508929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.508929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.169176 (E_RNA)
where:
Base-Base interactions energy: -754.131
where: short stacking energy: -308.231
Base-Backbone interact. energy: -1.788
local terms energy: -345.669423
where:
bonds (distance) C4'-P energy: -64.913
bonds (distance) P-C4' energy: -61.959
flat angles C4'-P-C4' energy: -69.308
flat angles P-C4'-P energy: -59.478
tors. eta vs tors. theta energy: -90.012
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -1003.268854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.268854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.652858 (E_RNA)
where:
Base-Base interactions energy: -687.990
where: short stacking energy: -290.364
Base-Backbone interact. energy: 0.749
local terms energy: -316.411513
where:
bonds (distance) C4'-P energy: -58.633
bonds (distance) P-C4' energy: -63.502
flat angles C4'-P-C4' energy: -69.217
flat angles P-C4'-P energy: -46.935
tors. eta vs tors. theta energy: -78.124
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -1002.587849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.587849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.366867 (E_RNA)
where:
Base-Base interactions energy: -700.149
where: short stacking energy: -292.140
Base-Backbone interact. energy: -1.609
local terms energy: -301.608939
where:
bonds (distance) C4'-P energy: -62.031
bonds (distance) P-C4' energy: -56.581
flat angles C4'-P-C4' energy: -60.733
flat angles P-C4'-P energy: -43.231
tors. eta vs tors. theta energy: -79.033
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -942.058085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.058085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.649993 (E_RNA)
where:
Base-Base interactions energy: -633.543
where: short stacking energy: -268.331
Base-Backbone interact. energy: -0.635
local terms energy: -309.289549
where:
bonds (distance) C4'-P energy: -63.852
bonds (distance) P-C4' energy: -65.150
flat angles C4'-P-C4' energy: -67.665
flat angles P-C4'-P energy: -42.023
tors. eta vs tors. theta energy: -70.599
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -913.965824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.965824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.185072 (E_RNA)
where:
Base-Base interactions energy: -630.474
where: short stacking energy: -280.527
Base-Backbone interact. energy: -1.108
local terms energy: -283.194474
where:
bonds (distance) C4'-P energy: -57.916
bonds (distance) P-C4' energy: -41.480
flat angles C4'-P-C4' energy: -70.368
flat angles P-C4'-P energy: -41.655
tors. eta vs tors. theta energy: -71.775
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -843.909658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.909658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.078041 (E_RNA)
where:
Base-Base interactions energy: -574.838
where: short stacking energy: -237.775
Base-Backbone interact. energy: -1.525
local terms energy: -268.715902
where:
bonds (distance) C4'-P energy: -62.086
bonds (distance) P-C4' energy: -56.607
flat angles C4'-P-C4' energy: -62.898
flat angles P-C4'-P energy: -30.337
tors. eta vs tors. theta energy: -56.788
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -817.463224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.463224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.663894 (E_RNA)
where:
Base-Base interactions energy: -555.915
where: short stacking energy: -218.477
Base-Backbone interact. energy: -1.097
local terms energy: -269.520760
where:
bonds (distance) C4'-P energy: -56.759
bonds (distance) P-C4' energy: -65.065
flat angles C4'-P-C4' energy: -60.810
flat angles P-C4'-P energy: -45.513
tors. eta vs tors. theta energy: -41.375
Dist. restrs. and SS energy: 8.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1225.120141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.120141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.266659 (E_RNA)
where:
Base-Base interactions energy: -866.573
where: short stacking energy: -349.706
Base-Backbone interact. energy: -0.416
local terms energy: -360.277963
where:
bonds (distance) C4'-P energy: -67.653
bonds (distance) P-C4' energy: -66.165
flat angles C4'-P-C4' energy: -75.009
flat angles P-C4'-P energy: -54.567
tors. eta vs tors. theta energy: -96.884
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1223.393299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.393299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.711051 (E_RNA)
where:
Base-Base interactions energy: -868.109
where: short stacking energy: -349.692
Base-Backbone interact. energy: 1.810
local terms energy: -357.411915
where:
bonds (distance) C4'-P energy: -68.142
bonds (distance) P-C4' energy: -72.362
flat angles C4'-P-C4' energy: -73.493
flat angles P-C4'-P energy: -50.587
tors. eta vs tors. theta energy: -92.828
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1130.018521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.018521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.885212 (E_RNA)
where:
Base-Base interactions energy: -781.114
where: short stacking energy: -333.830
Base-Backbone interact. energy: 0.050
local terms energy: -349.821450
where:
bonds (distance) C4'-P energy: -58.937
bonds (distance) P-C4' energy: -75.521
flat angles C4'-P-C4' energy: -73.062
flat angles P-C4'-P energy: -53.586
tors. eta vs tors. theta energy: -88.716
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -1134.900056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.900056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.203293 (E_RNA)
where:
Base-Base interactions energy: -804.090
where: short stacking energy: -322.569
Base-Backbone interact. energy: -0.996
local terms energy: -330.117991
where:
bonds (distance) C4'-P energy: -55.694
bonds (distance) P-C4' energy: -71.611
flat angles C4'-P-C4' energy: -72.513
flat angles P-C4'-P energy: -48.973
tors. eta vs tors. theta energy: -81.326
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -1024.428828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.428828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.036853 (E_RNA)
where:
Base-Base interactions energy: -712.995
where: short stacking energy: -307.017
Base-Backbone interact. energy: -1.142
local terms energy: -310.900166
where:
bonds (distance) C4'-P energy: -56.516
bonds (distance) P-C4' energy: -66.031
flat angles C4'-P-C4' energy: -68.903
flat angles P-C4'-P energy: -39.578
tors. eta vs tors. theta energy: -79.872
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -978.859072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.859072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.604616 (E_RNA)
where:
Base-Base interactions energy: -695.380
where: short stacking energy: -289.422
Base-Backbone interact. energy: -0.562
local terms energy: -283.663485
where:
bonds (distance) C4'-P energy: -40.233
bonds (distance) P-C4' energy: -63.350
flat angles C4'-P-C4' energy: -71.135
flat angles P-C4'-P energy: -41.756
tors. eta vs tors. theta energy: -67.189
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -947.839860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.839860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.934141 (E_RNA)
where:
Base-Base interactions energy: -645.898
where: short stacking energy: -285.945
Base-Backbone interact. energy: 0.824
local terms energy: -303.860423
where:
bonds (distance) C4'-P energy: -60.604
bonds (distance) P-C4' energy: -54.690
flat angles C4'-P-C4' energy: -65.375
flat angles P-C4'-P energy: -46.772
tors. eta vs tors. theta energy: -76.419
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: 8, replica: 1
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -914.270775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.270775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.585036 (E_RNA)
where:
Base-Base interactions energy: -620.707
where: short stacking energy: -251.788
Base-Backbone interact. energy: 1.159
local terms energy: -295.036850
where:
bonds (distance) C4'-P energy: -62.579
bonds (distance) P-C4' energy: -63.896
flat angles C4'-P-C4' energy: -69.598
flat angles P-C4'-P energy: -38.310
tors. eta vs tors. theta energy: -60.655
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -785.276268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.276268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.951207 (E_RNA)
where:
Base-Base interactions energy: -549.375
where: short stacking energy: -236.861
Base-Backbone interact. energy: -0.132
local terms energy: -240.443924
where:
bonds (distance) C4'-P energy: -44.927
bonds (distance) P-C4' energy: -61.800
flat angles C4'-P-C4' energy: -48.879
flat angles P-C4'-P energy: -36.821
tors. eta vs tors. theta energy: -48.017
Dist. restrs. and SS energy: 4.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -839.406826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.406826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.096885 (E_RNA)
where:
Base-Base interactions energy: -571.021
where: short stacking energy: -234.896
Base-Backbone interact. energy: -2.604
local terms energy: -268.472054
where:
bonds (distance) C4'-P energy: -43.998
bonds (distance) P-C4' energy: -61.037
flat angles C4'-P-C4' energy: -65.625
flat angles P-C4'-P energy: -38.788
tors. eta vs tors. theta energy: -59.024
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: 1, replica: 10
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1221.129311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.129311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.632182 (E_RNA)
where:
Base-Base interactions energy: -852.120
where: short stacking energy: -340.364
Base-Backbone interact. energy: -0.855
local terms energy: -370.657126
where:
bonds (distance) C4'-P energy: -74.406
bonds (distance) P-C4' energy: -64.828
flat angles C4'-P-C4' energy: -77.604
flat angles P-C4'-P energy: -57.287
tors. eta vs tors. theta energy: -96.532
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: 2, replica: 4
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1233.975886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.975886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.306618 (E_RNA)
where:
Base-Base interactions energy: -878.225
where: short stacking energy: -367.361
Base-Backbone interact. energy: -1.820
local terms energy: -354.261018
where:
bonds (distance) C4'-P energy: -54.309
bonds (distance) P-C4' energy: -65.576
flat angles C4'-P-C4' energy: -78.671
flat angles P-C4'-P energy: -51.951
tors. eta vs tors. theta energy: -103.755
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1143.842965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.842965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.357764 (E_RNA)
where:
Base-Base interactions energy: -803.314
where: short stacking energy: -340.859
Base-Backbone interact. energy: -0.537
local terms energy: -340.506780
where:
bonds (distance) C4'-P energy: -55.230
bonds (distance) P-C4' energy: -68.298
flat angles C4'-P-C4' energy: -74.231
flat angles P-C4'-P energy: -49.691
tors. eta vs tors. theta energy: -93.057
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1126.914302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.914302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.331898 (E_RNA)
where:
Base-Base interactions energy: -794.063
where: short stacking energy: -326.878
Base-Backbone interact. energy: 0.764
local terms energy: -334.033056
where:
bonds (distance) C4'-P energy: -62.570
bonds (distance) P-C4' energy: -68.571
flat angles C4'-P-C4' energy: -62.522
flat angles P-C4'-P energy: -53.210
tors. eta vs tors. theta energy: -87.160
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -1040.322758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.322758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.819719 (E_RNA)
where:
Base-Base interactions energy: -708.283
where: short stacking energy: -285.923
Base-Backbone interact. energy: -0.837
local terms energy: -331.699650
where:
bonds (distance) C4'-P energy: -46.780
bonds (distance) P-C4' energy: -70.559
flat angles C4'-P-C4' energy: -74.163
flat angles P-C4'-P energy: -55.884
tors. eta vs tors. theta energy: -84.313
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -956.053047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.053047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.836038 (E_RNA)
where:
Base-Base interactions energy: -661.671
where: short stacking energy: -273.162
Base-Backbone interact. energy: -0.828
local terms energy: -294.337043
where:
bonds (distance) C4'-P energy: -49.275
bonds (distance) P-C4' energy: -65.563
flat angles C4'-P-C4' energy: -62.764
flat angles P-C4'-P energy: -43.396
tors. eta vs tors. theta energy: -73.339
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -927.269153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.269153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.332843 (E_RNA)
where:
Base-Base interactions energy: -623.007
where: short stacking energy: -265.770
Base-Backbone interact. energy: -0.937
local terms energy: -304.418505
where:
bonds (distance) C4'-P energy: -52.881
bonds (distance) P-C4' energy: -66.857
flat angles C4'-P-C4' energy: -69.067
flat angles P-C4'-P energy: -47.193
tors. eta vs tors. theta energy: -68.421
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -890.145835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.145835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.353423 (E_RNA)
where:
Base-Base interactions energy: -618.935
where: short stacking energy: -256.539
Base-Backbone interact. energy: -0.286
local terms energy: -271.132817
where:
bonds (distance) C4'-P energy: -51.626
bonds (distance) P-C4' energy: -59.388
flat angles C4'-P-C4' energy: -63.784
flat angles P-C4'-P energy: -36.115
tors. eta vs tors. theta energy: -60.220
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -799.270705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.270705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.627589 (E_RNA)
where:
Base-Base interactions energy: -563.620
where: short stacking energy: -235.019
Base-Backbone interact. energy: -0.779
local terms energy: -238.228673
where:
bonds (distance) C4'-P energy: -62.423
bonds (distance) P-C4' energy: -40.214
flat angles C4'-P-C4' energy: -67.192
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -44.721
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: 10, replica: 5
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -810.027634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.027634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.092663 (E_RNA)
where:
Base-Base interactions energy: -555.401
where: short stacking energy: -236.296
Base-Backbone interact. energy: 1.663
local terms energy: -263.354077
where:
bonds (distance) C4'-P energy: -53.980
bonds (distance) P-C4' energy: -57.499
flat angles C4'-P-C4' energy: -66.514
flat angles P-C4'-P energy: -36.578
tors. eta vs tors. theta energy: -48.783
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: 1, replica: 4
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1228.758302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.758302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.079877 (E_RNA)
where:
Base-Base interactions energy: -868.641
where: short stacking energy: -339.514
Base-Backbone interact. energy: -0.012
local terms energy: -360.427504
where:
bonds (distance) C4'-P energy: -60.452
bonds (distance) P-C4' energy: -75.595
flat angles C4'-P-C4' energy: -72.544
flat angles P-C4'-P energy: -56.692
tors. eta vs tors. theta energy: -95.145
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1212.107787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.107787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.092201 (E_RNA)
where:
Base-Base interactions energy: -835.029
where: short stacking energy: -363.583
Base-Backbone interact. energy: -1.824
local terms energy: -376.239429
where:
bonds (distance) C4'-P energy: -68.359
bonds (distance) P-C4' energy: -72.004
flat angles C4'-P-C4' energy: -75.680
flat angles P-C4'-P energy: -51.668
tors. eta vs tors. theta energy: -108.529
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1145.435862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.435862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.979796 (E_RNA)
where:
Base-Base interactions energy: -792.491
where: short stacking energy: -327.365
Base-Backbone interact. energy: -0.270
local terms energy: -355.218241
where:
bonds (distance) C4'-P energy: -60.741
bonds (distance) P-C4' energy: -67.349
flat angles C4'-P-C4' energy: -81.059
flat angles P-C4'-P energy: -54.986
tors. eta vs tors. theta energy: -91.083
Dist. restrs. and SS energy: 2.544 (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: 7
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -1126.645456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.645456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.412427 (E_RNA)
where:
Base-Base interactions energy: -793.560
where: short stacking energy: -322.491
Base-Backbone interact. energy: 2.440
local terms energy: -336.293004
where:
bonds (distance) C4'-P energy: -54.515
bonds (distance) P-C4' energy: -63.675
flat angles C4'-P-C4' energy: -78.807
flat angles P-C4'-P energy: -50.232
tors. eta vs tors. theta energy: -89.064
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -1051.390726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.390726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.881126 (E_RNA)
where:
Base-Base interactions energy: -740.372
where: short stacking energy: -309.234
Base-Backbone interact. energy: 4.306
local terms energy: -315.815585
where:
bonds (distance) C4'-P energy: -60.338
bonds (distance) P-C4' energy: -59.047
flat angles C4'-P-C4' energy: -62.642
flat angles P-C4'-P energy: -49.729
tors. eta vs tors. theta energy: -84.059
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -965.722155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.722155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.918450 (E_RNA)
where:
Base-Base interactions energy: -673.804
where: short stacking energy: -281.009
Base-Backbone interact. energy: 0.665
local terms energy: -296.779278
where:
bonds (distance) C4'-P energy: -50.945
bonds (distance) P-C4' energy: -60.546
flat angles C4'-P-C4' energy: -66.279
flat angles P-C4'-P energy: -40.213
tors. eta vs tors. theta energy: -78.796
Dist. restrs. and SS energy: 4.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -952.203078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.203078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.002695 (E_RNA)
where:
Base-Base interactions energy: -650.722
where: short stacking energy: -270.722
Base-Backbone interact. energy: -1.567
local terms energy: -300.714136
where:
bonds (distance) C4'-P energy: -57.100
bonds (distance) P-C4' energy: -64.970
flat angles C4'-P-C4' energy: -61.503
flat angles P-C4'-P energy: -41.002
tors. eta vs tors. theta energy: -76.139
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -900.651183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.651183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.912533 (E_RNA)
where:
Base-Base interactions energy: -629.114
where: short stacking energy: -265.867
Base-Backbone interact. energy: 1.023
local terms energy: -273.822343
where:
bonds (distance) C4'-P energy: -52.512
bonds (distance) P-C4' energy: -57.233
flat angles C4'-P-C4' energy: -62.168
flat angles P-C4'-P energy: -36.796
tors. eta vs tors. theta energy: -65.114
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -834.666729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.666729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.602554 (E_RNA)
where:
Base-Base interactions energy: -583.501
where: short stacking energy: -236.969
Base-Backbone interact. energy: -0.790
local terms energy: -255.311908
where:
bonds (distance) C4'-P energy: -52.348
bonds (distance) P-C4' energy: -55.633
flat angles C4'-P-C4' energy: -50.437
flat angles P-C4'-P energy: -41.837
tors. eta vs tors. theta energy: -55.057
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: 10, replica: 5
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -808.086052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.086052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.229617 (E_RNA)
where:
Base-Base interactions energy: -566.009
where: short stacking energy: -230.720
Base-Backbone interact. energy: 0.659
local terms energy: -246.879473
where:
bonds (distance) C4'-P energy: -47.082
bonds (distance) P-C4' energy: -50.507
flat angles C4'-P-C4' energy: -54.679
flat angles P-C4'-P energy: -39.645
tors. eta vs tors. theta energy: -54.966
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: 1, replica: 4
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1241.867926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.867926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.473214 (E_RNA)
where:
Base-Base interactions energy: -876.659
where: short stacking energy: -348.934
Base-Backbone interact. energy: 0.364
local terms energy: -366.177940
where:
bonds (distance) C4'-P energy: -66.389
bonds (distance) P-C4' energy: -66.510
flat angles C4'-P-C4' energy: -76.034
flat angles P-C4'-P energy: -60.492
tors. eta vs tors. theta energy: -96.752
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1178.541625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.541625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.909025 (E_RNA)
where:
Base-Base interactions energy: -839.341
where: short stacking energy: -339.257
Base-Backbone interact. energy: -4.260
local terms energy: -335.308275
where:
bonds (distance) C4'-P energy: -55.923
bonds (distance) P-C4' energy: -59.124
flat angles C4'-P-C4' energy: -71.959
flat angles P-C4'-P energy: -54.028
tors. eta vs tors. theta energy: -94.275
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1149.642619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.642619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.224253 (E_RNA)
where:
Base-Base interactions energy: -799.422
where: short stacking energy: -320.218
Base-Backbone interact. energy: -0.467
local terms energy: -350.334986
where:
bonds (distance) C4'-P energy: -65.068
bonds (distance) P-C4' energy: -68.829
flat angles C4'-P-C4' energy: -82.082
flat angles P-C4'-P energy: -46.946
tors. eta vs tors. theta energy: -87.411
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1097.584337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.584337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.471280 (E_RNA)
where:
Base-Base interactions energy: -774.090
where: short stacking energy: -321.008
Base-Backbone interact. energy: -1.228
local terms energy: -325.153003
where:
bonds (distance) C4'-P energy: -53.174
bonds (distance) P-C4' energy: -58.665
flat angles C4'-P-C4' energy: -70.956
flat angles P-C4'-P energy: -49.219
tors. eta vs tors. theta energy: -93.139
Dist. restrs. and SS energy: 2.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -1070.534448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.534448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.945701 (E_RNA)
where:
Base-Base interactions energy: -737.810
where: short stacking energy: -307.768
Base-Backbone interact. energy: -0.746
local terms energy: -332.389703
where:
bonds (distance) C4'-P energy: -63.573
bonds (distance) P-C4' energy: -55.903
flat angles C4'-P-C4' energy: -72.047
flat angles P-C4'-P energy: -49.486
tors. eta vs tors. theta energy: -91.381
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -954.720438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.720438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.158748 (E_RNA)
where:
Base-Base interactions energy: -645.149
where: short stacking energy: -276.269
Base-Backbone interact. energy: 0.612
local terms energy: -311.621293
where:
bonds (distance) C4'-P energy: -52.793
bonds (distance) P-C4' energy: -70.125
flat angles C4'-P-C4' energy: -68.021
flat angles P-C4'-P energy: -53.421
tors. eta vs tors. theta energy: -67.261
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -908.703602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.703602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.439215 (E_RNA)
where:
Base-Base interactions energy: -634.021
where: short stacking energy: -261.126
Base-Backbone interact. energy: 0.325
local terms energy: -275.743239
where:
bonds (distance) C4'-P energy: -58.141
bonds (distance) P-C4' energy: -55.641
flat angles C4'-P-C4' energy: -56.895
flat angles P-C4'-P energy: -46.139
tors. eta vs tors. theta energy: -58.927
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -929.841408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.841408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.764839 (E_RNA)
where:
Base-Base interactions energy: -654.913
where: short stacking energy: -276.687
Base-Backbone interact. energy: -0.751
local terms energy: -275.100115
where:
bonds (distance) C4'-P energy: -57.653
bonds (distance) P-C4' energy: -45.768
flat angles C4'-P-C4' energy: -53.803
flat angles P-C4'-P energy: -38.002
tors. eta vs tors. theta energy: -79.873
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -804.399819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.399819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.297627 (E_RNA)
where:
Base-Base interactions energy: -557.482
where: short stacking energy: -217.470
Base-Backbone interact. energy: -1.272
local terms energy: -248.543164
where:
bonds (distance) C4'-P energy: -59.726
bonds (distance) P-C4' energy: -55.770
flat angles C4'-P-C4' energy: -57.995
flat angles P-C4'-P energy: -27.778
tors. eta vs tors. theta energy: -47.274
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: 10, replica: 5
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -805.583866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.583866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.282134 (E_RNA)
where:
Base-Base interactions energy: -549.935
where: short stacking energy: -209.949
Base-Backbone interact. energy: 0.819
local terms energy: -257.165909
where:
bonds (distance) C4'-P energy: -61.732
bonds (distance) P-C4' energy: -38.574
flat angles C4'-P-C4' energy: -72.629
flat angles P-C4'-P energy: -39.362
tors. eta vs tors. theta energy: -44.868
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1221.739913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.739913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.998184 (E_RNA)
where:
Base-Base interactions energy: -873.597
where: short stacking energy: -344.793
Base-Backbone interact. energy: 4.899
local terms energy: -353.300263
where:
bonds (distance) C4'-P energy: -62.746
bonds (distance) P-C4' energy: -73.346
flat angles C4'-P-C4' energy: -71.884
flat angles P-C4'-P energy: -47.765
tors. eta vs tors. theta energy: -97.559
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1215.273010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.273010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.906410 (E_RNA)
where:
Base-Base interactions energy: -857.019
where: short stacking energy: -350.041
Base-Backbone interact. energy: -2.348
local terms energy: -356.538967
where:
bonds (distance) C4'-P energy: -70.649
bonds (distance) P-C4' energy: -63.856
flat angles C4'-P-C4' energy: -75.538
flat angles P-C4'-P energy: -51.466
tors. eta vs tors. theta energy: -95.029
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1192.351602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.351602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.651276 (E_RNA)
where:
Base-Base interactions energy: -831.046
where: short stacking energy: -340.108
Base-Backbone interact. energy: -0.541
local terms energy: -363.063765
where:
bonds (distance) C4'-P energy: -62.264
bonds (distance) P-C4' energy: -71.526
flat angles C4'-P-C4' energy: -79.734
flat angles P-C4'-P energy: -51.453
tors. eta vs tors. theta energy: -98.087
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1114.380530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.380530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.423200 (E_RNA)
where:
Base-Base interactions energy: -769.399
where: short stacking energy: -321.335
Base-Backbone interact. energy: 0.604
local terms energy: -347.627308
where:
bonds (distance) C4'-P energy: -57.907
bonds (distance) P-C4' energy: -67.585
flat angles C4'-P-C4' energy: -77.682
flat angles P-C4'-P energy: -51.176
tors. eta vs tors. theta energy: -93.278
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: 5, replica: 8
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -1051.098758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.098758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.386320 (E_RNA)
where:
Base-Base interactions energy: -721.195
where: short stacking energy: -313.189
Base-Backbone interact. energy: -0.674
local terms energy: -329.517975
where:
bonds (distance) C4'-P energy: -68.990
bonds (distance) P-C4' energy: -64.423
flat angles C4'-P-C4' energy: -67.357
flat angles P-C4'-P energy: -39.360
tors. eta vs tors. theta energy: -89.388
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -964.775685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.775685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.260183 (E_RNA)
where:
Base-Base interactions energy: -674.265
where: short stacking energy: -288.595
Base-Backbone interact. energy: 0.823
local terms energy: -291.817863
where:
bonds (distance) C4'-P energy: -55.446
bonds (distance) P-C4' energy: -61.977
flat angles C4'-P-C4' energy: -68.191
flat angles P-C4'-P energy: -36.871
tors. eta vs tors. theta energy: -69.335
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -929.784326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.784326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.580112 (E_RNA)
where:
Base-Base interactions energy: -632.572
where: short stacking energy: -249.105
Base-Backbone interact. energy: -1.014
local terms energy: -296.993870
where:
bonds (distance) C4'-P energy: -62.731
bonds (distance) P-C4' energy: -50.125
flat angles C4'-P-C4' energy: -69.628
flat angles P-C4'-P energy: -51.954
tors. eta vs tors. theta energy: -62.556
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -889.196278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.196278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.483109 (E_RNA)
where:
Base-Base interactions energy: -633.149
where: short stacking energy: -253.015
Base-Backbone interact. energy: 3.759
local terms energy: -261.093371
where:
bonds (distance) C4'-P energy: -56.735
bonds (distance) P-C4' energy: -58.600
flat angles C4'-P-C4' energy: -63.172
flat angles P-C4'-P energy: -27.095
tors. eta vs tors. theta energy: -55.492
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: 9, replica: 3
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -817.158283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.158283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.735201 (E_RNA)
where:
Base-Base interactions energy: -545.020
where: short stacking energy: -222.857
Base-Backbone interact. energy: 1.510
local terms energy: -278.225762
where:
bonds (distance) C4'-P energy: -50.364
bonds (distance) P-C4' energy: -60.298
flat angles C4'-P-C4' energy: -65.924
flat angles P-C4'-P energy: -43.101
tors. eta vs tors. theta energy: -58.540
Dist. restrs. and SS energy: 4.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -795.629836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.629836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.738337 (E_RNA)
where:
Base-Base interactions energy: -554.952
where: short stacking energy: -237.468
Base-Backbone interact. energy: 0.798
local terms energy: -242.583832
where:
bonds (distance) C4'-P energy: -52.647
bonds (distance) P-C4' energy: -52.511
flat angles C4'-P-C4' energy: -52.939
flat angles P-C4'-P energy: -35.714
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1233.337203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.337203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.649924 (E_RNA)
where:
Base-Base interactions energy: -894.100
where: short stacking energy: -333.936
Base-Backbone interact. energy: 5.040
local terms energy: -345.589475
where:
bonds (distance) C4'-P energy: -69.936
bonds (distance) P-C4' energy: -62.956
flat angles C4'-P-C4' energy: -69.536
flat angles P-C4'-P energy: -53.835
tors. eta vs tors. theta energy: -89.326
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1203.589089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.589089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.866295 (E_RNA)
where:
Base-Base interactions energy: -847.009
where: short stacking energy: -343.751
Base-Backbone interact. energy: -2.301
local terms energy: -354.556251
where:
bonds (distance) C4'-P energy: -59.855
bonds (distance) P-C4' energy: -64.448
flat angles C4'-P-C4' energy: -77.742
flat angles P-C4'-P energy: -51.296
tors. eta vs tors. theta energy: -101.214
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1170.103006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.103006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.604876 (E_RNA)
where:
Base-Base interactions energy: -828.467
where: short stacking energy: -347.530
Base-Backbone interact. energy: -1.766
local terms energy: -340.372051
where:
bonds (distance) C4'-P energy: -61.698
bonds (distance) P-C4' energy: -62.185
flat angles C4'-P-C4' energy: -68.811
flat angles P-C4'-P energy: -53.986
tors. eta vs tors. theta energy: -93.692
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -1132.341469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.341469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.937973 (E_RNA)
where:
Base-Base interactions energy: -784.190
where: short stacking energy: -342.146
Base-Backbone interact. energy: 0.100
local terms energy: -351.037815
where:
bonds (distance) C4'-P energy: -72.023
bonds (distance) P-C4' energy: -64.690
flat angles C4'-P-C4' energy: -78.475
flat angles P-C4'-P energy: -43.663
tors. eta vs tors. theta energy: -92.187
Dist. restrs. and SS energy: 2.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -1058.754473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.754473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.546131 (E_RNA)
where:
Base-Base interactions energy: -729.998
where: short stacking energy: -319.770
Base-Backbone interact. energy: -0.127
local terms energy: -329.421423
where:
bonds (distance) C4'-P energy: -55.915
bonds (distance) P-C4' energy: -64.321
flat angles C4'-P-C4' energy: -72.590
flat angles P-C4'-P energy: -48.924
tors. eta vs tors. theta energy: -87.671
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -958.863564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.863564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.459360 (E_RNA)
where:
Base-Base interactions energy: -652.514
where: short stacking energy: -273.557
Base-Backbone interact. energy: 1.165
local terms energy: -308.110910
where:
bonds (distance) C4'-P energy: -57.784
bonds (distance) P-C4' energy: -68.697
flat angles C4'-P-C4' energy: -69.063
flat angles P-C4'-P energy: -46.176
tors. eta vs tors. theta energy: -66.390
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -925.901619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.901619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.869190 (E_RNA)
where:
Base-Base interactions energy: -605.386
where: short stacking energy: -260.724
Base-Backbone interact. energy: -1.063
local terms energy: -320.420597
where:
bonds (distance) C4'-P energy: -64.545
bonds (distance) P-C4' energy: -58.287
flat angles C4'-P-C4' energy: -72.389
flat angles P-C4'-P energy: -50.436
tors. eta vs tors. theta energy: -74.764
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: 1
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -886.762573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.762573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.588200 (E_RNA)
where:
Base-Base interactions energy: -621.472
where: short stacking energy: -242.762
Base-Backbone interact. energy: -0.640
local terms energy: -265.475936
where:
bonds (distance) C4'-P energy: -61.526
bonds (distance) P-C4' energy: -52.741
flat angles C4'-P-C4' energy: -57.172
flat angles P-C4'-P energy: -33.706
tors. eta vs tors. theta energy: -60.332
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -833.628349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.628349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.523869 (E_RNA)
where:
Base-Base interactions energy: -595.989
where: short stacking energy: -247.980
Base-Backbone interact. energy: 2.822
local terms energy: -246.357049
where:
bonds (distance) C4'-P energy: -45.281
bonds (distance) P-C4' energy: -38.833
flat angles C4'-P-C4' energy: -61.052
flat angles P-C4'-P energy: -45.108
tors. eta vs tors. theta energy: -56.083
Dist. restrs. and SS energy: 5.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -833.255138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.255138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.175557 (E_RNA)
where:
Base-Base interactions energy: -574.820
where: short stacking energy: -232.176
Base-Backbone interact. energy: 0.741
local terms energy: -260.096605
where:
bonds (distance) C4'-P energy: -41.151
bonds (distance) P-C4' energy: -59.366
flat angles C4'-P-C4' energy: -56.312
flat angles P-C4'-P energy: -40.167
tors. eta vs tors. theta energy: -63.101
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1221.305463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.305463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.571513 (E_RNA)
where:
Base-Base interactions energy: -881.035
where: short stacking energy: -346.124
Base-Backbone interact. energy: 3.996
local terms energy: -344.533362
where:
bonds (distance) C4'-P energy: -57.588
bonds (distance) P-C4' energy: -67.480
flat angles C4'-P-C4' energy: -77.404
flat angles P-C4'-P energy: -51.556
tors. eta vs tors. theta energy: -90.505
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1192.615933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.615933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.371922 (E_RNA)
where:
Base-Base interactions energy: -835.001
where: short stacking energy: -346.874
Base-Backbone interact. energy: 0.954
local terms energy: -359.325254
where:
bonds (distance) C4'-P energy: -69.262
bonds (distance) P-C4' energy: -69.333
flat angles C4'-P-C4' energy: -77.712
flat angles P-C4'-P energy: -45.571
tors. eta vs tors. theta energy: -97.447
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1179.554286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.554286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.281099 (E_RNA)
where:
Base-Base interactions energy: -829.453
where: short stacking energy: -346.931
Base-Backbone interact. energy: -0.197
local terms energy: -350.631300
where:
bonds (distance) C4'-P energy: -56.911
bonds (distance) P-C4' energy: -67.203
flat angles C4'-P-C4' energy: -72.293
flat angles P-C4'-P energy: -54.047
tors. eta vs tors. theta energy: -100.177
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1130.949623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.949623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.050979 (E_RNA)
where:
Base-Base interactions energy: -760.638
where: short stacking energy: -324.871
Base-Backbone interact. energy: -1.443
local terms energy: -369.969486
where:
bonds (distance) C4'-P energy: -72.300
bonds (distance) P-C4' energy: -69.476
flat angles C4'-P-C4' energy: -73.633
flat angles P-C4'-P energy: -52.068
tors. eta vs tors. theta energy: -102.493
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: 8
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -1080.773000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.773000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.229916 (E_RNA)
where:
Base-Base interactions energy: -748.774
where: short stacking energy: -331.366
Base-Backbone interact. energy: -1.447
local terms energy: -332.009176
where:
bonds (distance) C4'-P energy: -59.533
bonds (distance) P-C4' energy: -61.595
flat angles C4'-P-C4' energy: -66.409
flat angles P-C4'-P energy: -43.194
tors. eta vs tors. theta energy: -101.278
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: 6, replica: 2
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -989.694085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.694085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.845614 (E_RNA)
where:
Base-Base interactions energy: -675.337
where: short stacking energy: -287.433
Base-Backbone interact. energy: -0.552
local terms energy: -313.956786
where:
bonds (distance) C4'-P energy: -53.951
bonds (distance) P-C4' energy: -68.922
flat angles C4'-P-C4' energy: -69.280
flat angles P-C4'-P energy: -45.203
tors. eta vs tors. theta energy: -76.601
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -919.408096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.408096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.419669 (E_RNA)
where:
Base-Base interactions energy: -613.772
where: short stacking energy: -259.679
Base-Backbone interact. energy: -1.292
local terms energy: -305.356445
where:
bonds (distance) C4'-P energy: -69.104
bonds (distance) P-C4' energy: -65.977
flat angles C4'-P-C4' energy: -60.106
flat angles P-C4'-P energy: -41.885
tors. eta vs tors. theta energy: -68.284
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: 8, replica: 1
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -915.359257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.359257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.974110 (E_RNA)
where:
Base-Base interactions energy: -622.594
where: short stacking energy: -273.726
Base-Backbone interact. energy: -1.570
local terms energy: -292.809513
where:
bonds (distance) C4'-P energy: -66.159
bonds (distance) P-C4' energy: -61.779
flat angles C4'-P-C4' energy: -50.431
flat angles P-C4'-P energy: -39.649
tors. eta vs tors. theta energy: -74.793
Dist. restrs. and SS energy: 1.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -842.289838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.289838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.044030 (E_RNA)
where:
Base-Base interactions energy: -579.084
where: short stacking energy: -229.732
Base-Backbone interact. energy: -1.594
local terms energy: -262.365591
where:
bonds (distance) C4'-P energy: -56.818
bonds (distance) P-C4' energy: -66.294
flat angles C4'-P-C4' energy: -49.347
flat angles P-C4'-P energy: -36.056
tors. eta vs tors. theta energy: -53.851
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -827.924866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.924866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.002070 (E_RNA)
where:
Base-Base interactions energy: -570.516
where: short stacking energy: -246.066
Base-Backbone interact. energy: -1.566
local terms energy: -262.920057
where:
bonds (distance) C4'-P energy: -37.147
bonds (distance) P-C4' energy: -67.009
flat angles C4'-P-C4' energy: -55.493
flat angles P-C4'-P energy: -42.156
tors. eta vs tors. theta energy: -61.116
Dist. restrs. and SS energy: 7.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1228.972007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.972007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.581018 (E_RNA)
where:
Base-Base interactions energy: -878.956
where: short stacking energy: -360.718
Base-Backbone interact. energy: -0.276
local terms energy: -350.348586
where:
bonds (distance) C4'-P energy: -59.460
bonds (distance) P-C4' energy: -69.716
flat angles C4'-P-C4' energy: -75.064
flat angles P-C4'-P energy: -47.636
tors. eta vs tors. theta energy: -98.472
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1196.880276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.880276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.111288 (E_RNA)
where:
Base-Base interactions energy: -837.353
where: short stacking energy: -358.073
Base-Backbone interact. energy: -0.597
local terms energy: -360.161927
where:
bonds (distance) C4'-P energy: -62.966
bonds (distance) P-C4' energy: -75.653
flat angles C4'-P-C4' energy: -70.778
flat angles P-C4'-P energy: -52.919
tors. eta vs tors. theta energy: -97.846
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: 3, replica: 10
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1188.657571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.657571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.050167 (E_RNA)
where:
Base-Base interactions energy: -826.449
where: short stacking energy: -348.017
Base-Backbone interact. energy: -2.517
local terms energy: -360.084722
where:
bonds (distance) C4'-P energy: -63.228
bonds (distance) P-C4' energy: -69.314
flat angles C4'-P-C4' energy: -76.824
flat angles P-C4'-P energy: -45.767
tors. eta vs tors. theta energy: -104.952
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -1124.086219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.086219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.199310 (E_RNA)
where:
Base-Base interactions energy: -771.074
where: short stacking energy: -328.550
Base-Backbone interact. energy: -1.312
local terms energy: -352.813215
where:
bonds (distance) C4'-P energy: -58.865
bonds (distance) P-C4' energy: -62.267
flat angles C4'-P-C4' energy: -76.107
flat angles P-C4'-P energy: -50.867
tors. eta vs tors. theta energy: -104.708
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -1112.522422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.522422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.344338 (E_RNA)
where:
Base-Base interactions energy: -772.590
where: short stacking energy: -320.551
Base-Backbone interact. energy: -0.240
local terms energy: -340.514472
where:
bonds (distance) C4'-P energy: -59.309
bonds (distance) P-C4' energy: -68.604
flat angles C4'-P-C4' energy: -71.525
flat angles P-C4'-P energy: -45.971
tors. eta vs tors. theta energy: -95.106
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -1026.740087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.740087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.855111 (E_RNA)
where:
Base-Base interactions energy: -709.112
where: short stacking energy: -306.557
Base-Backbone interact. energy: 1.494
local terms energy: -320.236769
where:
bonds (distance) C4'-P energy: -42.992
bonds (distance) P-C4' energy: -74.145
flat angles C4'-P-C4' energy: -67.474
flat angles P-C4'-P energy: -47.516
tors. eta vs tors. theta energy: -88.110
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -936.910663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.910663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.238262 (E_RNA)
where:
Base-Base interactions energy: -627.718
where: short stacking energy: -250.471
Base-Backbone interact. energy: 0.018
local terms energy: -310.537699
where:
bonds (distance) C4'-P energy: -57.264
bonds (distance) P-C4' energy: -68.666
flat angles C4'-P-C4' energy: -61.132
flat angles P-C4'-P energy: -52.193
tors. eta vs tors. theta energy: -71.282
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -848.579505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.579505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.706553 (E_RNA)
where:
Base-Base interactions energy: -570.195
where: short stacking energy: -223.737
Base-Backbone interact. energy: 0.800
local terms energy: -281.311513
where:
bonds (distance) C4'-P energy: -62.712
bonds (distance) P-C4' energy: -59.586
flat angles C4'-P-C4' energy: -60.507
flat angles P-C4'-P energy: -44.786
tors. eta vs tors. theta energy: -53.721
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: 9, replica: 1
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -924.031262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.031262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.586738 (E_RNA)
where:
Base-Base interactions energy: -639.271
where: short stacking energy: -266.328
Base-Backbone interact. energy: -0.277
local terms energy: -286.273787
where:
bonds (distance) C4'-P energy: -57.274
bonds (distance) P-C4' energy: -60.557
flat angles C4'-P-C4' energy: -53.632
flat angles P-C4'-P energy: -46.357
tors. eta vs tors. theta energy: -68.453
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -819.294482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.294482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.562639 (E_RNA)
where:
Base-Base interactions energy: -600.453
where: short stacking energy: -237.307
Base-Backbone interact. energy: -1.543
local terms energy: -221.566149
where:
bonds (distance) C4'-P energy: -54.550
bonds (distance) P-C4' energy: -43.154
flat angles C4'-P-C4' energy: -42.956
flat angles P-C4'-P energy: -24.610
tors. eta vs tors. theta energy: -56.296
Dist. restrs. and SS energy: 4.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1229.113141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.113141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.611659 (E_RNA)
where:
Base-Base interactions energy: -874.593
where: short stacking energy: -363.031
Base-Backbone interact. energy: 1.482
local terms energy: -356.500715
where:
bonds (distance) C4'-P energy: -75.868
bonds (distance) P-C4' energy: -56.634
flat angles C4'-P-C4' energy: -75.355
flat angles P-C4'-P energy: -47.908
tors. eta vs tors. theta energy: -100.735
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1210.557662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.557662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.056615 (E_RNA)
where:
Base-Base interactions energy: -831.374
where: short stacking energy: -346.681
Base-Backbone interact. energy: -0.782
local terms energy: -378.900267
where:
bonds (distance) C4'-P energy: -70.162
bonds (distance) P-C4' energy: -66.057
flat angles C4'-P-C4' energy: -77.467
flat angles P-C4'-P energy: -62.219
tors. eta vs tors. theta energy: -102.995
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1180.645776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.645776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.240968 (E_RNA)
where:
Base-Base interactions energy: -817.091
where: short stacking energy: -342.726
Base-Backbone interact. energy: 0.298
local terms energy: -364.447272
where:
bonds (distance) C4'-P energy: -67.593
bonds (distance) P-C4' energy: -71.065
flat angles C4'-P-C4' energy: -75.618
flat angles P-C4'-P energy: -53.621
tors. eta vs tors. theta energy: -96.550
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1099.391144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.391144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.627367 (E_RNA)
where:
Base-Base interactions energy: -762.278
where: short stacking energy: -306.806
Base-Backbone interact. energy: -0.290
local terms energy: -338.058711
where:
bonds (distance) C4'-P energy: -59.395
bonds (distance) P-C4' energy: -61.278
flat angles C4'-P-C4' energy: -69.224
flat angles P-C4'-P energy: -53.297
tors. eta vs tors. theta energy: -94.865
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -1108.380671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.380671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.869449 (E_RNA)
where:
Base-Base interactions energy: -796.074
where: short stacking energy: -329.635
Base-Backbone interact. energy: -0.186
local terms energy: -312.608838
where:
bonds (distance) C4'-P energy: -53.020
bonds (distance) P-C4' energy: -53.652
flat angles C4'-P-C4' energy: -74.678
flat angles P-C4'-P energy: -40.697
tors. eta vs tors. theta energy: -90.562
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -1022.155928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.155928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.563007 (E_RNA)
where:
Base-Base interactions energy: -716.177
where: short stacking energy: -286.476
Base-Backbone interact. energy: -1.126
local terms energy: -306.259656
where:
bonds (distance) C4'-P energy: -57.366
bonds (distance) P-C4' energy: -55.183
flat angles C4'-P-C4' energy: -66.071
flat angles P-C4'-P energy: -46.894
tors. eta vs tors. theta energy: -80.746
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: 7, replica: 6
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -909.755227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.755227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.077209 (E_RNA)
where:
Base-Base interactions energy: -613.095
where: short stacking energy: -261.528
Base-Backbone interact. energy: -0.603
local terms energy: -297.379496
where:
bonds (distance) C4'-P energy: -57.316
bonds (distance) P-C4' energy: -57.295
flat angles C4'-P-C4' energy: -72.672
flat angles P-C4'-P energy: -44.864
tors. eta vs tors. theta energy: -65.233
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -862.530238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.530238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.364650 (E_RNA)
where:
Base-Base interactions energy: -603.514
where: short stacking energy: -249.834
Base-Backbone interact. energy: 0.060
local terms energy: -259.910425
where:
bonds (distance) C4'-P energy: -51.388
bonds (distance) P-C4' energy: -62.990
flat angles C4'-P-C4' energy: -49.756
flat angles P-C4'-P energy: -40.614
tors. eta vs tors. theta energy: -55.161
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -926.637363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.637363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.752450 (E_RNA)
where:
Base-Base interactions energy: -654.256
where: short stacking energy: -255.553
Base-Backbone interact. energy: 0.881
local terms energy: -274.377051
where:
bonds (distance) C4'-P energy: -38.926
bonds (distance) P-C4' energy: -57.594
flat angles C4'-P-C4' energy: -64.665
flat angles P-C4'-P energy: -49.047
tors. eta vs tors. theta energy: -64.146
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -827.867651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.867651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.909902 (E_RNA)
where:
Base-Base interactions energy: -573.016
where: short stacking energy: -235.004
Base-Backbone interact. energy: -0.868
local terms energy: -258.025313
where:
bonds (distance) C4'-P energy: -56.988
bonds (distance) P-C4' energy: -53.425
flat angles C4'-P-C4' energy: -55.362
flat angles P-C4'-P energy: -37.787
tors. eta vs tors. theta energy: -54.463
Dist. restrs. and SS energy: 4.042 (S_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: 173
Temperature: 0.900000
Total energy: -1229.315543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.315543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.161861 (E_RNA)
where:
Base-Base interactions energy: -864.455
where: short stacking energy: -361.076
Base-Backbone interact. energy: 0.647
local terms energy: -366.354038
where:
bonds (distance) C4'-P energy: -63.392
bonds (distance) P-C4' energy: -72.823
flat angles C4'-P-C4' energy: -73.394
flat angles P-C4'-P energy: -55.717
tors. eta vs tors. theta energy: -101.028
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1209.645265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.645265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.221758 (E_RNA)
where:
Base-Base interactions energy: -861.806
where: short stacking energy: -347.242
Base-Backbone interact. energy: -1.283
local terms energy: -347.132122
where:
bonds (distance) C4'-P energy: -63.368
bonds (distance) P-C4' energy: -68.202
flat angles C4'-P-C4' energy: -68.781
flat angles P-C4'-P energy: -51.929
tors. eta vs tors. theta energy: -94.853
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -1185.809279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.809279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.904097 (E_RNA)
where:
Base-Base interactions energy: -839.812
where: short stacking energy: -348.046
Base-Backbone interact. energy: -1.295
local terms energy: -345.797066
where:
bonds (distance) C4'-P energy: -48.002
bonds (distance) P-C4' energy: -69.095
flat angles C4'-P-C4' energy: -74.726
flat angles P-C4'-P energy: -55.928
tors. eta vs tors. theta energy: -98.046
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1121.157713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.157713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.958995 (E_RNA)
where:
Base-Base interactions energy: -773.585
where: short stacking energy: -322.847
Base-Backbone interact. energy: -1.602
local terms energy: -346.771790
where:
bonds (distance) C4'-P energy: -67.461
bonds (distance) P-C4' energy: -62.534
flat angles C4'-P-C4' energy: -78.920
flat angles P-C4'-P energy: -52.797
tors. eta vs tors. theta energy: -85.060
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -1073.342765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.342765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.393022 (E_RNA)
where:
Base-Base interactions energy: -736.141
where: short stacking energy: -301.795
Base-Backbone interact. energy: -0.931
local terms energy: -337.321504
where:
bonds (distance) C4'-P energy: -66.475
bonds (distance) P-C4' energy: -60.932
flat angles C4'-P-C4' energy: -68.480
flat angles P-C4'-P energy: -47.950
tors. eta vs tors. theta energy: -93.485
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -990.072786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.072786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.023606 (E_RNA)
where:
Base-Base interactions energy: -686.579
where: short stacking energy: -290.055
Base-Backbone interact. energy: 0.136
local terms energy: -307.581235
where:
bonds (distance) C4'-P energy: -67.559
bonds (distance) P-C4' energy: -52.784
flat angles C4'-P-C4' energy: -70.003
flat angles P-C4'-P energy: -41.900
tors. eta vs tors. theta energy: -75.336
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: 7, replica: 6
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -920.598982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.598982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.891863 (E_RNA)
where:
Base-Base interactions energy: -626.024
where: short stacking energy: -261.653
Base-Backbone interact. energy: -1.379
local terms energy: -293.488945
where:
bonds (distance) C4'-P energy: -53.956
bonds (distance) P-C4' energy: -63.858
flat angles C4'-P-C4' energy: -70.189
flat angles P-C4'-P energy: -41.034
tors. eta vs tors. theta energy: -64.451
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -937.982494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.982494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.270866 (E_RNA)
where:
Base-Base interactions energy: -644.283
where: short stacking energy: -263.109
Base-Backbone interact. energy: -0.195
local terms energy: -297.793642
where:
bonds (distance) C4'-P energy: -62.666
bonds (distance) P-C4' energy: -53.548
flat angles C4'-P-C4' energy: -59.890
flat angles P-C4'-P energy: -46.898
tors. eta vs tors. theta energy: -74.791
Dist. restrs. and SS energy: 4.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -842.544703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.544703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.645881 (E_RNA)
where:
Base-Base interactions energy: -581.610
where: short stacking energy: -236.414
Base-Backbone interact. energy: -2.503
local terms energy: -259.532346
where:
bonds (distance) C4'-P energy: -55.479
bonds (distance) P-C4' energy: -55.877
flat angles C4'-P-C4' energy: -56.819
flat angles P-C4'-P energy: -34.041
tors. eta vs tors. theta energy: -57.317
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -809.380401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.380401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.207143 (E_RNA)
where:
Base-Base interactions energy: -553.913
where: short stacking energy: -218.861
Base-Backbone interact. energy: -0.601
local terms energy: -259.693276
where:
bonds (distance) C4'-P energy: -45.464
bonds (distance) P-C4' energy: -61.803
flat angles C4'-P-C4' energy: -53.752
flat angles P-C4'-P energy: -41.602
tors. eta vs tors. theta energy: -57.073
Dist. restrs. and SS energy: 4.827 (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: 4
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1211.849859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.849859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.289396 (E_RNA)
where:
Base-Base interactions energy: -858.480
where: short stacking energy: -345.765
Base-Backbone interact. energy: 4.525
local terms energy: -359.334551
where:
bonds (distance) C4'-P energy: -64.741
bonds (distance) P-C4' energy: -68.619
flat angles C4'-P-C4' energy: -73.018
flat angles P-C4'-P energy: -60.909
tors. eta vs tors. theta energy: -92.048
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: 2, replica: 9
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1214.491148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.491148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.796752 (E_RNA)
where:
Base-Base interactions energy: -851.513
where: short stacking energy: -340.290
Base-Backbone interact. energy: 1.711
local terms energy: -364.994915
where:
bonds (distance) C4'-P energy: -68.790
bonds (distance) P-C4' energy: -68.227
flat angles C4'-P-C4' energy: -68.736
flat angles P-C4'-P energy: -58.669
tors. eta vs tors. theta energy: -100.573
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1199.604885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.604885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.780441 (E_RNA)
where:
Base-Base interactions energy: -854.686
where: short stacking energy: -335.608
Base-Backbone interact. energy: 2.433
local terms energy: -347.527258
where:
bonds (distance) C4'-P energy: -64.178
bonds (distance) P-C4' energy: -58.378
flat angles C4'-P-C4' energy: -73.199
flat angles P-C4'-P energy: -50.324
tors. eta vs tors. theta energy: -101.449
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1121.281263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.281263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.570610 (E_RNA)
where:
Base-Base interactions energy: -779.100
where: short stacking energy: -308.520
Base-Backbone interact. energy: 4.044
local terms energy: -347.515301
where:
bonds (distance) C4'-P energy: -72.606
bonds (distance) P-C4' energy: -59.576
flat angles C4'-P-C4' energy: -71.011
flat angles P-C4'-P energy: -52.968
tors. eta vs tors. theta energy: -91.353
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: 8
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -1057.649875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.649875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.175922 (E_RNA)
where:
Base-Base interactions energy: -737.008
where: short stacking energy: -301.434
Base-Backbone interact. energy: -0.587
local terms energy: -320.580684
where:
bonds (distance) C4'-P energy: -63.335
bonds (distance) P-C4' energy: -56.993
flat angles C4'-P-C4' energy: -72.824
flat angles P-C4'-P energy: -48.747
tors. eta vs tors. theta energy: -78.681
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -1000.875921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.875921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.234574 (E_RNA)
where:
Base-Base interactions energy: -693.337
where: short stacking energy: -296.065
Base-Backbone interact. energy: -0.771
local terms energy: -307.126659
where:
bonds (distance) C4'-P energy: -62.933
bonds (distance) P-C4' energy: -56.784
flat angles C4'-P-C4' energy: -66.166
flat angles P-C4'-P energy: -44.551
tors. eta vs tors. theta energy: -76.693
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -997.489102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.489102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.239182 (E_RNA)
where:
Base-Base interactions energy: -699.213
where: short stacking energy: -273.443
Base-Backbone interact. energy: 0.886
local terms energy: -300.912018
where:
bonds (distance) C4'-P energy: -53.272
bonds (distance) P-C4' energy: -68.463
flat angles C4'-P-C4' energy: -60.801
flat angles P-C4'-P energy: -42.090
tors. eta vs tors. theta energy: -76.286
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: 8, replica: 6
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -907.075783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.075783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.538775 (E_RNA)
where:
Base-Base interactions energy: -629.879
where: short stacking energy: -262.230
Base-Backbone interact. energy: -1.024
local terms energy: -277.635155
where:
bonds (distance) C4'-P energy: -46.873
bonds (distance) P-C4' energy: -67.824
flat angles C4'-P-C4' energy: -61.140
flat angles P-C4'-P energy: -36.693
tors. eta vs tors. theta energy: -65.105
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: 9, replica: 3
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -837.088189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.088189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.412275 (E_RNA)
where:
Base-Base interactions energy: -579.477
where: short stacking energy: -229.681
Base-Backbone interact. energy: 1.669
local terms energy: -263.604654
where:
bonds (distance) C4'-P energy: -65.328
bonds (distance) P-C4' energy: -45.275
flat angles C4'-P-C4' energy: -62.034
flat angles P-C4'-P energy: -42.315
tors. eta vs tors. theta energy: -48.653
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: 10, replica: 5
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -813.885866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.885866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.022373 (E_RNA)
where:
Base-Base interactions energy: -563.616
where: short stacking energy: -216.093
Base-Backbone interact. energy: 6.171
local terms energy: -258.400338
where:
bonds (distance) C4'-P energy: -62.580
bonds (distance) P-C4' energy: -59.034
flat angles C4'-P-C4' energy: -54.025
flat angles P-C4'-P energy: -32.121
tors. eta vs tors. theta energy: -50.640
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1220.558315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.558315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.165281 (E_RNA)
where:
Base-Base interactions energy: -863.407
where: short stacking energy: -361.054
Base-Backbone interact. energy: -0.961
local terms energy: -356.796640
where:
bonds (distance) C4'-P energy: -61.314
bonds (distance) P-C4' energy: -60.184
flat angles C4'-P-C4' energy: -79.747
flat angles P-C4'-P energy: -54.387
tors. eta vs tors. theta energy: -101.166
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1197.098234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.098234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.413958 (E_RNA)
where:
Base-Base interactions energy: -840.985
where: short stacking energy: -336.552
Base-Backbone interact. energy: -1.447
local terms energy: -354.982207
where:
bonds (distance) C4'-P energy: -77.568
bonds (distance) P-C4' energy: -57.698
flat angles C4'-P-C4' energy: -67.791
flat angles P-C4'-P energy: -60.204
tors. eta vs tors. theta energy: -91.722
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1179.195826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.195826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.893754 (E_RNA)
where:
Base-Base interactions energy: -836.615
where: short stacking energy: -334.209
Base-Backbone interact. energy: 0.184
local terms energy: -343.463087
where:
bonds (distance) C4'-P energy: -58.200
bonds (distance) P-C4' energy: -62.041
flat angles C4'-P-C4' energy: -68.678
flat angles P-C4'-P energy: -60.699
tors. eta vs tors. theta energy: -93.845
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1118.908550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.908550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.040623 (E_RNA)
where:
Base-Base interactions energy: -783.102
where: short stacking energy: -316.349
Base-Backbone interact. energy: -0.187
local terms energy: -337.751905
where:
bonds (distance) C4'-P energy: -68.109
bonds (distance) P-C4' energy: -72.472
flat angles C4'-P-C4' energy: -63.190
flat angles P-C4'-P energy: -52.303
tors. eta vs tors. theta energy: -81.677
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: 5, replica: 8
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -1052.529056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.529056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.655226 (E_RNA)
where:
Base-Base interactions energy: -739.766
where: short stacking energy: -306.628
Base-Backbone interact. energy: -1.110
local terms energy: -312.779558
where:
bonds (distance) C4'-P energy: -61.708
bonds (distance) P-C4' energy: -62.799
flat angles C4'-P-C4' energy: -62.141
flat angles P-C4'-P energy: -44.710
tors. eta vs tors. theta energy: -81.421
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -1037.172488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.172488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.885475 (E_RNA)
where:
Base-Base interactions energy: -715.372
where: short stacking energy: -289.513
Base-Backbone interact. energy: -1.122
local terms energy: -324.391890
where:
bonds (distance) C4'-P energy: -45.328
bonds (distance) P-C4' energy: -66.179
flat angles C4'-P-C4' energy: -69.220
flat angles P-C4'-P energy: -52.136
tors. eta vs tors. theta energy: -91.529
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -963.330344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.330344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.085734 (E_RNA)
where:
Base-Base interactions energy: -660.451
where: short stacking energy: -267.474
Base-Backbone interact. energy: -0.935
local terms energy: -302.699810
where:
bonds (distance) C4'-P energy: -55.135
bonds (distance) P-C4' energy: -64.625
flat angles C4'-P-C4' energy: -69.532
flat angles P-C4'-P energy: -41.543
tors. eta vs tors. theta energy: -71.866
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -875.648283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.648283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.930625 (E_RNA)
where:
Base-Base interactions energy: -613.959
where: short stacking energy: -268.121
Base-Backbone interact. energy: 5.435
local terms energy: -268.406801
where:
bonds (distance) C4'-P energy: -49.398
bonds (distance) P-C4' energy: -53.053
flat angles C4'-P-C4' energy: -59.752
flat angles P-C4'-P energy: -51.011
tors. eta vs tors. theta energy: -55.194
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -818.378490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.378490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.729121 (E_RNA)
where:
Base-Base interactions energy: -566.304
where: short stacking energy: -223.339
Base-Backbone interact. energy: 7.923
local terms energy: -268.098946
where:
bonds (distance) C4'-P energy: -60.191
bonds (distance) P-C4' energy: -62.220
flat angles C4'-P-C4' energy: -54.784
flat angles P-C4'-P energy: -47.176
tors. eta vs tors. theta energy: -43.728
Dist. restrs. and SS energy: 7.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -812.852296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.852296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.841770 (E_RNA)
where:
Base-Base interactions energy: -559.191
where: short stacking energy: -217.332
Base-Backbone interact. energy: 3.034
local terms energy: -257.684706
where:
bonds (distance) C4'-P energy: -54.721
bonds (distance) P-C4' energy: -58.958
flat angles C4'-P-C4' energy: -57.635
flat angles P-C4'-P energy: -37.886
tors. eta vs tors. theta energy: -48.485
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1191.752070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.752070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.445764 (E_RNA)
where:
Base-Base interactions energy: -835.496
where: short stacking energy: -338.963
Base-Backbone interact. energy: -0.483
local terms energy: -356.467102
where:
bonds (distance) C4'-P energy: -65.049
bonds (distance) P-C4' energy: -69.683
flat angles C4'-P-C4' energy: -74.748
flat angles P-C4'-P energy: -52.756
tors. eta vs tors. theta energy: -94.230
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1179.651703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.651703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.015475 (E_RNA)
where:
Base-Base interactions energy: -815.938
where: short stacking energy: -329.327
Base-Backbone interact. energy: -1.158
local terms energy: -362.919445
where:
bonds (distance) C4'-P energy: -68.602
bonds (distance) P-C4' energy: -70.386
flat angles C4'-P-C4' energy: -72.472
flat angles P-C4'-P energy: -50.308
tors. eta vs tors. theta energy: -101.152
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1191.109429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.109429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.583412 (E_RNA)
where:
Base-Base interactions energy: -838.769
where: short stacking energy: -334.611
Base-Backbone interact. energy: 2.108
local terms energy: -354.922094
where:
bonds (distance) C4'-P energy: -52.037
bonds (distance) P-C4' energy: -71.252
flat angles C4'-P-C4' energy: -81.180
flat angles P-C4'-P energy: -53.707
tors. eta vs tors. theta energy: -96.746
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1132.430387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.430387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.503285 (E_RNA)
where:
Base-Base interactions energy: -788.365
where: short stacking energy: -326.993
Base-Backbone interact. energy: -1.098
local terms energy: -344.040245
where:
bonds (distance) C4'-P energy: -72.179
bonds (distance) P-C4' energy: -68.150
flat angles C4'-P-C4' energy: -73.470
flat angles P-C4'-P energy: -49.333
tors. eta vs tors. theta energy: -80.908
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -1043.388780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.388780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.584451 (E_RNA)
where:
Base-Base interactions energy: -713.536
where: short stacking energy: -297.023
Base-Backbone interact. energy: -0.961
local terms energy: -330.087057
where:
bonds (distance) C4'-P energy: -64.480
bonds (distance) P-C4' energy: -64.701
flat angles C4'-P-C4' energy: -64.983
flat angles P-C4'-P energy: -48.278
tors. eta vs tors. theta energy: -87.646
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: 1
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -1043.207970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.207970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.177778 (E_RNA)
where:
Base-Base interactions energy: -716.223
where: short stacking energy: -282.208
Base-Backbone interact. energy: -1.042
local terms energy: -330.397527
where:
bonds (distance) C4'-P energy: -66.837
bonds (distance) P-C4' energy: -67.713
flat angles C4'-P-C4' energy: -67.570
flat angles P-C4'-P energy: -49.337
tors. eta vs tors. theta energy: -78.940
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -922.886975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.886975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.168621 (E_RNA)
where:
Base-Base interactions energy: -635.501
where: short stacking energy: -278.099
Base-Backbone interact. energy: -0.295
local terms energy: -288.372074
where:
bonds (distance) C4'-P energy: -55.389
bonds (distance) P-C4' energy: -65.748
flat angles C4'-P-C4' energy: -58.481
flat angles P-C4'-P energy: -39.157
tors. eta vs tors. theta energy: -69.596
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: 8, replica: 2
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -939.927195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.927195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.222793 (E_RNA)
where:
Base-Base interactions energy: -674.035
where: short stacking energy: -252.541
Base-Backbone interact. energy: -2.570
local terms energy: -263.617676
where:
bonds (distance) C4'-P energy: -31.059
bonds (distance) P-C4' energy: -60.856
flat angles C4'-P-C4' energy: -47.379
flat angles P-C4'-P energy: -50.305
tors. eta vs tors. theta energy: -74.018
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -815.843978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.843978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.613428 (E_RNA)
where:
Base-Base interactions energy: -570.928
where: short stacking energy: -229.951
Base-Backbone interact. energy: -1.831
local terms energy: -248.854613
where:
bonds (distance) C4'-P energy: -53.969
bonds (distance) P-C4' energy: -46.171
flat angles C4'-P-C4' energy: -65.086
flat angles P-C4'-P energy: -33.119
tors. eta vs tors. theta energy: -50.510
Dist. restrs. and SS energy: 5.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -810.521912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.521912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.266332 (E_RNA)
where:
Base-Base interactions energy: -553.754
where: short stacking energy: -221.481
Base-Backbone interact. energy: 3.999
local terms energy: -265.511230
where:
bonds (distance) C4'-P energy: -60.277
bonds (distance) P-C4' energy: -64.122
flat angles C4'-P-C4' energy: -56.752
flat angles P-C4'-P energy: -42.951
tors. eta vs tors. theta energy: -41.408
Dist. restrs. and SS energy: 4.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1227.068326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.068326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.266842 (E_RNA)
where:
Base-Base interactions energy: -867.322
where: short stacking energy: -340.084
Base-Backbone interact. energy: -1.107
local terms energy: -358.837227
where:
bonds (distance) C4'-P energy: -64.185
bonds (distance) P-C4' energy: -78.680
flat angles C4'-P-C4' energy: -76.262
flat angles P-C4'-P energy: -51.786
tors. eta vs tors. theta energy: -87.924
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1203.426985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.426985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.792542 (E_RNA)
where:
Base-Base interactions energy: -851.524
where: short stacking energy: -348.598
Base-Backbone interact. energy: 2.661
local terms energy: -354.929665
where:
bonds (distance) C4'-P energy: -60.291
bonds (distance) P-C4' energy: -74.263
flat angles C4'-P-C4' energy: -74.281
flat angles P-C4'-P energy: -59.949
tors. eta vs tors. theta energy: -86.145
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1168.097772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.097772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.665269 (E_RNA)
where:
Base-Base interactions energy: -820.464
where: short stacking energy: -325.265
Base-Backbone interact. energy: -1.229
local terms energy: -346.972155
where:
bonds (distance) C4'-P energy: -64.804
bonds (distance) P-C4' energy: -68.059
flat angles C4'-P-C4' energy: -78.829
flat angles P-C4'-P energy: -50.935
tors. eta vs tors. theta energy: -84.345
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -1119.470885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.470885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.891956 (E_RNA)
where:
Base-Base interactions energy: -791.883
where: short stacking energy: -312.271
Base-Backbone interact. energy: 0.110
local terms energy: -328.118446
where:
bonds (distance) C4'-P energy: -72.810
bonds (distance) P-C4' energy: -51.699
flat angles C4'-P-C4' energy: -65.890
flat angles P-C4'-P energy: -55.590
tors. eta vs tors. theta energy: -82.129
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -1028.617744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.617744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.535981 (E_RNA)
where:
Base-Base interactions energy: -720.379
where: short stacking energy: -304.544
Base-Backbone interact. energy: 0.279
local terms energy: -309.436042
where:
bonds (distance) C4'-P energy: -68.508
bonds (distance) P-C4' energy: -52.276
flat angles C4'-P-C4' energy: -71.549
flat angles P-C4'-P energy: -42.686
tors. eta vs tors. theta energy: -74.418
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -1002.430782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.430782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.025462 (E_RNA)
where:
Base-Base interactions energy: -690.443
where: short stacking energy: -268.487
Base-Backbone interact. energy: 0.327
local terms energy: -313.909725
where:
bonds (distance) C4'-P energy: -57.416
bonds (distance) P-C4' energy: -65.382
flat angles C4'-P-C4' energy: -67.503
flat angles P-C4'-P energy: -54.033
tors. eta vs tors. theta energy: -69.575
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -925.102423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.102423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.243589 (E_RNA)
where:
Base-Base interactions energy: -641.129
where: short stacking energy: -263.975
Base-Backbone interact. energy: 1.937
local terms energy: -287.050878
where:
bonds (distance) C4'-P energy: -55.290
bonds (distance) P-C4' energy: -63.641
flat angles C4'-P-C4' energy: -61.906
flat angles P-C4'-P energy: -37.523
tors. eta vs tors. theta energy: -68.691
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: 8, replica: 2
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -934.900215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.900215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.472924 (E_RNA)
where:
Base-Base interactions energy: -651.861
where: short stacking energy: -256.376
Base-Backbone interact. energy: -0.030
local terms energy: -283.581651
where:
bonds (distance) C4'-P energy: -37.056
bonds (distance) P-C4' energy: -63.051
flat angles C4'-P-C4' energy: -68.981
flat angles P-C4'-P energy: -44.955
tors. eta vs tors. theta energy: -69.538
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -886.758833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.758833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.516916 (E_RNA)
where:
Base-Base interactions energy: -616.749
where: short stacking energy: -261.520
Base-Backbone interact. energy: 4.366
local terms energy: -280.133638
where:
bonds (distance) C4'-P energy: -42.485
bonds (distance) P-C4' energy: -49.277
flat angles C4'-P-C4' energy: -69.761
flat angles P-C4'-P energy: -51.918
tors. eta vs tors. theta energy: -66.693
Dist. restrs. and SS energy: 5.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -805.777749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.777749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.401665 (E_RNA)
where:
Base-Base interactions energy: -562.290
where: short stacking energy: -240.883
Base-Backbone interact. energy: -3.211
local terms energy: -242.901354
where:
bonds (distance) C4'-P energy: -50.377
bonds (distance) P-C4' energy: -46.914
flat angles C4'-P-C4' energy: -52.807
flat angles P-C4'-P energy: -38.822
tors. eta vs tors. theta energy: -53.982
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: 1, replica: 9
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1236.468880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.468880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.113123 (E_RNA)
where:
Base-Base interactions energy: -873.452
where: short stacking energy: -353.546
Base-Backbone interact. energy: -2.923
local terms energy: -360.739026
where:
bonds (distance) C4'-P energy: -67.899
bonds (distance) P-C4' energy: -64.537
flat angles C4'-P-C4' energy: -80.938
flat angles P-C4'-P energy: -50.977
tors. eta vs tors. theta energy: -96.388
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1208.333727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.333727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.737757 (E_RNA)
where:
Base-Base interactions energy: -863.281
where: short stacking energy: -333.701
Base-Backbone interact. energy: -1.188
local terms energy: -344.269004
where:
bonds (distance) C4'-P energy: -67.321
bonds (distance) P-C4' energy: -75.136
flat angles C4'-P-C4' energy: -66.359
flat angles P-C4'-P energy: -49.953
tors. eta vs tors. theta energy: -85.500
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -1167.625365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.625365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.820833 (E_RNA)
where:
Base-Base interactions energy: -831.051
where: short stacking energy: -340.753
Base-Backbone interact. energy: -0.908
local terms energy: -335.862479
where:
bonds (distance) C4'-P energy: -59.583
bonds (distance) P-C4' energy: -63.860
flat angles C4'-P-C4' energy: -65.769
flat angles P-C4'-P energy: -57.105
tors. eta vs tors. theta energy: -89.545
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1113.601535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.601535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.930284 (E_RNA)
where:
Base-Base interactions energy: -774.120
where: short stacking energy: -315.198
Base-Backbone interact. energy: 2.346
local terms energy: -342.156711
where:
bonds (distance) C4'-P energy: -59.207
bonds (distance) P-C4' energy: -67.403
flat angles C4'-P-C4' energy: -71.382
flat angles P-C4'-P energy: -55.160
tors. eta vs tors. theta energy: -89.005
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -1056.889361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.889361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.828416 (E_RNA)
where:
Base-Base interactions energy: -754.643
where: short stacking energy: -309.376
Base-Backbone interact. energy: 0.724
local terms energy: -303.908972
where:
bonds (distance) C4'-P energy: -54.668
bonds (distance) P-C4' energy: -59.849
flat angles C4'-P-C4' energy: -60.157
flat angles P-C4'-P energy: -37.211
tors. eta vs tors. theta energy: -92.024
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -1024.262870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.262870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.998672 (E_RNA)
where:
Base-Base interactions energy: -736.132
where: short stacking energy: -308.561
Base-Backbone interact. energy: -0.591
local terms energy: -288.519789
where:
bonds (distance) C4'-P energy: -51.214
bonds (distance) P-C4' energy: -57.250
flat angles C4'-P-C4' energy: -61.493
flat angles P-C4'-P energy: -32.261
tors. eta vs tors. theta energy: -86.302
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -912.331782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.331782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.440726 (E_RNA)
where:
Base-Base interactions energy: -630.284
where: short stacking energy: -270.700
Base-Backbone interact. energy: -0.241
local terms energy: -282.915231
where:
bonds (distance) C4'-P energy: -61.543
bonds (distance) P-C4' energy: -50.155
flat angles C4'-P-C4' energy: -63.484
flat angles P-C4'-P energy: -40.461
tors. eta vs tors. theta energy: -67.272
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -905.286136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.286136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.796066 (E_RNA)
where:
Base-Base interactions energy: -619.715
where: short stacking energy: -254.896
Base-Backbone interact. energy: -1.069
local terms energy: -285.372540
where:
bonds (distance) C4'-P energy: -67.437
bonds (distance) P-C4' energy: -61.553
flat angles C4'-P-C4' energy: -47.221
flat angles P-C4'-P energy: -40.705
tors. eta vs tors. theta energy: -68.456
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -859.464583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.464583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.512031 (E_RNA)
where:
Base-Base interactions energy: -587.879
where: short stacking energy: -224.838
Base-Backbone interact. energy: -0.251
local terms energy: -274.382414
where:
bonds (distance) C4'-P energy: -56.716
bonds (distance) P-C4' energy: -69.249
flat angles C4'-P-C4' energy: -52.781
flat angles P-C4'-P energy: -47.267
tors. eta vs tors. theta energy: -48.369
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: 10, replica: 3
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -794.436964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.436964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.737613 (E_RNA)
where:
Base-Base interactions energy: -551.427
where: short stacking energy: -233.456
Base-Backbone interact. energy: 1.028
local terms energy: -249.337839
where:
bonds (distance) C4'-P energy: -49.322
bonds (distance) P-C4' energy: -56.907
flat angles C4'-P-C4' energy: -54.666
flat angles P-C4'-P energy: -35.383
tors. eta vs tors. theta energy: -53.060
Dist. restrs. and SS energy: 5.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1242.616912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.616912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.044751 (E_RNA)
where:
Base-Base interactions energy: -874.474
where: short stacking energy: -361.444
Base-Backbone interact. energy: 3.199
local terms energy: -371.769728
where:
bonds (distance) C4'-P energy: -70.807
bonds (distance) P-C4' energy: -67.280
flat angles C4'-P-C4' energy: -74.157
flat angles P-C4'-P energy: -56.921
tors. eta vs tors. theta energy: -102.604
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1210.587424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.587424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.568032 (E_RNA)
where:
Base-Base interactions energy: -852.473
where: short stacking energy: -330.666
Base-Backbone interact. energy: -0.557
local terms energy: -358.537832
where:
bonds (distance) C4'-P energy: -64.604
bonds (distance) P-C4' energy: -66.744
flat angles C4'-P-C4' energy: -76.686
flat angles P-C4'-P energy: -53.449
tors. eta vs tors. theta energy: -97.055
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -1160.965542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.965542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.440703 (E_RNA)
where:
Base-Base interactions energy: -823.277
where: short stacking energy: -324.028
Base-Backbone interact. energy: -1.641
local terms energy: -336.522677
where:
bonds (distance) C4'-P energy: -60.223
bonds (distance) P-C4' energy: -64.440
flat angles C4'-P-C4' energy: -64.979
flat angles P-C4'-P energy: -51.416
tors. eta vs tors. theta energy: -95.466
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1106.361656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.361656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.650182 (E_RNA)
where:
Base-Base interactions energy: -766.122
where: short stacking energy: -310.017
Base-Backbone interact. energy: -1.778
local terms energy: -338.749987
where:
bonds (distance) C4'-P energy: -67.532
bonds (distance) P-C4' energy: -64.103
flat angles C4'-P-C4' energy: -79.724
flat angles P-C4'-P energy: -47.896
tors. eta vs tors. theta energy: -79.496
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -1103.620641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.620641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.278175 (E_RNA)
where:
Base-Base interactions energy: -787.733
where: short stacking energy: -322.329
Base-Backbone interact. energy: 0.844
local terms energy: -317.389501
where:
bonds (distance) C4'-P energy: -61.744
bonds (distance) P-C4' energy: -56.600
flat angles C4'-P-C4' energy: -63.978
flat angles P-C4'-P energy: -43.522
tors. eta vs tors. theta energy: -91.545
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -1022.617683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.617683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.905268 (E_RNA)
where:
Base-Base interactions energy: -714.526
where: short stacking energy: -287.844
Base-Backbone interact. energy: 2.010
local terms energy: -310.389252
where:
bonds (distance) C4'-P energy: -63.639
bonds (distance) P-C4' energy: -60.078
flat angles C4'-P-C4' energy: -65.838
flat angles P-C4'-P energy: -40.682
tors. eta vs tors. theta energy: -80.153
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -925.459268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.459268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.966248 (E_RNA)
where:
Base-Base interactions energy: -623.663
where: short stacking energy: -260.709
Base-Backbone interact. energy: -1.265
local terms energy: -301.038536
where:
bonds (distance) C4'-P energy: -57.893
bonds (distance) P-C4' energy: -64.040
flat angles C4'-P-C4' energy: -64.843
flat angles P-C4'-P energy: -49.389
tors. eta vs tors. theta energy: -64.873
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -897.825715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.825715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.724186 (E_RNA)
where:
Base-Base interactions energy: -614.562
where: short stacking energy: -251.476
Base-Backbone interact. energy: -1.490
local terms energy: -282.706917
where:
bonds (distance) C4'-P energy: -51.092
bonds (distance) P-C4' energy: -58.949
flat angles C4'-P-C4' energy: -74.012
flat angles P-C4'-P energy: -30.919
tors. eta vs tors. theta energy: -67.735
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -818.274714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.274714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.431221 (E_RNA)
where:
Base-Base interactions energy: -559.070
where: short stacking energy: -210.548
Base-Backbone interact. energy: 1.181
local terms energy: -264.541929
where:
bonds (distance) C4'-P energy: -69.357
bonds (distance) P-C4' energy: -50.995
flat angles C4'-P-C4' energy: -53.572
flat angles P-C4'-P energy: -43.971
tors. eta vs tors. theta energy: -46.646
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -792.322329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.322329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.712228 (E_RNA)
where:
Base-Base interactions energy: -542.275
where: short stacking energy: -220.738
Base-Backbone interact. energy: -0.622
local terms energy: -254.815415
where:
bonds (distance) C4'-P energy: -45.209
bonds (distance) P-C4' energy: -61.063
flat angles C4'-P-C4' energy: -60.870
flat angles P-C4'-P energy: -34.772
tors. eta vs tors. theta energy: -52.902
Dist. restrs. and SS energy: 5.390 (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: 9
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1246.344769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.344769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.716892 (E_RNA)
where:
Base-Base interactions energy: -872.711
where: short stacking energy: -344.435
Base-Backbone interact. energy: 0.201
local terms energy: -374.207096
where:
bonds (distance) C4'-P energy: -70.699
bonds (distance) P-C4' energy: -68.697
flat angles C4'-P-C4' energy: -82.381
flat angles P-C4'-P energy: -53.805
tors. eta vs tors. theta energy: -98.625
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1216.316799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.316799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.698275 (E_RNA)
where:
Base-Base interactions energy: -853.649
where: short stacking energy: -337.470
Base-Backbone interact. energy: 1.101
local terms energy: -364.150801
where:
bonds (distance) C4'-P energy: -68.194
bonds (distance) P-C4' energy: -66.509
flat angles C4'-P-C4' energy: -74.711
flat angles P-C4'-P energy: -60.106
tors. eta vs tors. theta energy: -94.631
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1199.965228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.965228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.280344 (E_RNA)
where:
Base-Base interactions energy: -856.105
where: short stacking energy: -350.494
Base-Backbone interact. energy: -0.365
local terms energy: -343.810126
where:
bonds (distance) C4'-P energy: -64.396
bonds (distance) P-C4' energy: -62.092
flat angles C4'-P-C4' energy: -68.436
flat angles P-C4'-P energy: -50.281
tors. eta vs tors. theta energy: -98.607
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1130.366506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.366506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.629504 (E_RNA)
where:
Base-Base interactions energy: -792.362
where: short stacking energy: -319.868
Base-Backbone interact. energy: -0.610
local terms energy: -337.657794
where:
bonds (distance) C4'-P energy: -59.252
bonds (distance) P-C4' energy: -63.286
flat angles C4'-P-C4' energy: -73.500
flat angles P-C4'-P energy: -48.696
tors. eta vs tors. theta energy: -92.925
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -1084.477811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.477811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.426036 (E_RNA)
where:
Base-Base interactions energy: -746.235
where: short stacking energy: -309.102
Base-Backbone interact. energy: -1.243
local terms energy: -337.948412
where:
bonds (distance) C4'-P energy: -61.967
bonds (distance) P-C4' energy: -67.004
flat angles C4'-P-C4' energy: -71.317
flat angles P-C4'-P energy: -43.711
tors. eta vs tors. theta energy: -93.949
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -1028.677151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.677151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.945500 (E_RNA)
where:
Base-Base interactions energy: -713.516
where: short stacking energy: -306.076
Base-Backbone interact. energy: 0.895
local terms energy: -316.324690
where:
bonds (distance) C4'-P energy: -59.479
bonds (distance) P-C4' energy: -54.742
flat angles C4'-P-C4' energy: -70.098
flat angles P-C4'-P energy: -50.053
tors. eta vs tors. theta energy: -81.951
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -916.948075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.948075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.657852 (E_RNA)
where:
Base-Base interactions energy: -623.988
where: short stacking energy: -264.161
Base-Backbone interact. energy: 0.354
local terms energy: -294.023785
where:
bonds (distance) C4'-P energy: -54.356
bonds (distance) P-C4' energy: -61.418
flat angles C4'-P-C4' energy: -65.825
flat angles P-C4'-P energy: -41.503
tors. eta vs tors. theta energy: -70.922
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -868.296773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.296773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.076341 (E_RNA)
where:
Base-Base interactions energy: -587.876
where: short stacking energy: -247.755
Base-Backbone interact. energy: 1.699
local terms energy: -283.899813
where:
bonds (distance) C4'-P energy: -59.625
bonds (distance) P-C4' energy: -59.412
flat angles C4'-P-C4' energy: -68.897
flat angles P-C4'-P energy: -34.726
tors. eta vs tors. theta energy: -61.241
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: 9, replica: 3
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -832.475071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.475071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.346648 (E_RNA)
where:
Base-Base interactions energy: -565.911
where: short stacking energy: -236.253
Base-Backbone interact. energy: -2.315
local terms energy: -266.119961
where:
bonds (distance) C4'-P energy: -53.739
bonds (distance) P-C4' energy: -58.756
flat angles C4'-P-C4' energy: -61.618
flat angles P-C4'-P energy: -36.921
tors. eta vs tors. theta energy: -55.086
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -806.618934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.618934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.618606 (E_RNA)
where:
Base-Base interactions energy: -557.954
where: short stacking energy: -226.144
Base-Backbone interact. energy: 5.014
local terms energy: -255.678278
where:
bonds (distance) C4'-P energy: -57.115
bonds (distance) P-C4' energy: -48.778
flat angles C4'-P-C4' energy: -51.708
flat angles P-C4'-P energy: -42.002
tors. eta vs tors. theta energy: -56.076
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: 1, replica: 9
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1232.107482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.107482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.632643 (E_RNA)
where:
Base-Base interactions energy: -871.022
where: short stacking energy: -345.185
Base-Backbone interact. energy: 1.465
local terms energy: -363.076167
where:
bonds (distance) C4'-P energy: -60.161
bonds (distance) P-C4' energy: -71.372
flat angles C4'-P-C4' energy: -76.805
flat angles P-C4'-P energy: -56.710
tors. eta vs tors. theta energy: -98.029
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1223.155378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.155378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.411684 (E_RNA)
where:
Base-Base interactions energy: -876.374
where: short stacking energy: -356.831
Base-Backbone interact. energy: -0.625
local terms energy: -346.413485
where:
bonds (distance) C4'-P energy: -60.687
bonds (distance) P-C4' energy: -69.114
flat angles C4'-P-C4' energy: -71.922
flat angles P-C4'-P energy: -47.067
tors. eta vs tors. theta energy: -97.625
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1166.433095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.433095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.647884 (E_RNA)
where:
Base-Base interactions energy: -836.484
where: short stacking energy: -329.148
Base-Backbone interact. energy: -1.746
local terms energy: -329.261893
where:
bonds (distance) C4'-P energy: -58.675
bonds (distance) P-C4' energy: -60.169
flat angles C4'-P-C4' energy: -70.409
flat angles P-C4'-P energy: -51.290
tors. eta vs tors. theta energy: -88.719
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1088.994718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.994718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.915270 (E_RNA)
where:
Base-Base interactions energy: -750.206
where: short stacking energy: -306.372
Base-Backbone interact. energy: -1.256
local terms energy: -339.453305
where:
bonds (distance) C4'-P energy: -59.941
bonds (distance) P-C4' energy: -54.856
flat angles C4'-P-C4' energy: -76.878
flat angles P-C4'-P energy: -57.327
tors. eta vs tors. theta energy: -90.452
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: 5, replica: 7
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -1112.176153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.176153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.667577 (E_RNA)
where:
Base-Base interactions energy: -782.206
where: short stacking energy: -300.758
Base-Backbone interact. energy: -0.453
local terms energy: -330.008101
where:
bonds (distance) C4'-P energy: -66.927
bonds (distance) P-C4' energy: -66.148
flat angles C4'-P-C4' energy: -67.592
flat angles P-C4'-P energy: -51.522
tors. eta vs tors. theta energy: -77.819
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -1003.612307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.612307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.495235 (E_RNA)
where:
Base-Base interactions energy: -701.499
where: short stacking energy: -270.894
Base-Backbone interact. energy: -0.521
local terms energy: -302.475239
where:
bonds (distance) C4'-P energy: -64.024
bonds (distance) P-C4' energy: -64.979
flat angles C4'-P-C4' energy: -63.182
flat angles P-C4'-P energy: -34.540
tors. eta vs tors. theta energy: -75.751
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -927.183096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.183096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.125247 (E_RNA)
where:
Base-Base interactions energy: -632.891
where: short stacking energy: -274.342
Base-Backbone interact. energy: -0.337
local terms energy: -294.897246
where:
bonds (distance) C4'-P energy: -55.745
bonds (distance) P-C4' energy: -59.718
flat angles C4'-P-C4' energy: -62.776
flat angles P-C4'-P energy: -45.489
tors. eta vs tors. theta energy: -71.169
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -895.824367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.824367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.787595 (E_RNA)
where:
Base-Base interactions energy: -624.062
where: short stacking energy: -255.169
Base-Backbone interact. energy: -0.695
local terms energy: -273.579462
where:
bonds (distance) C4'-P energy: -55.165
bonds (distance) P-C4' energy: -54.826
flat angles C4'-P-C4' energy: -58.304
flat angles P-C4'-P energy: -40.636
tors. eta vs tors. theta energy: -64.648
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -840.575660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.575660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.885374 (E_RNA)
where:
Base-Base interactions energy: -578.270
where: short stacking energy: -240.011
Base-Backbone interact. energy: 1.097
local terms energy: -264.712657
where:
bonds (distance) C4'-P energy: -55.419
bonds (distance) P-C4' energy: -59.358
flat angles C4'-P-C4' energy: -66.721
flat angles P-C4'-P energy: -37.516
tors. eta vs tors. theta energy: -45.699
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -773.412789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.412789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.961010 (E_RNA)
where:
Base-Base interactions energy: -533.994
where: short stacking energy: -205.938
Base-Backbone interact. energy: 0.841
local terms energy: -241.808017
where:
bonds (distance) C4'-P energy: -45.771
bonds (distance) P-C4' energy: -66.159
flat angles C4'-P-C4' energy: -59.716
flat angles P-C4'-P energy: -25.750
tors. eta vs tors. theta energy: -44.412
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1228.966476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.966476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.348422 (E_RNA)
where:
Base-Base interactions energy: -880.606
where: short stacking energy: -332.795
Base-Backbone interact. energy: -1.302
local terms energy: -347.440208
where:
bonds (distance) C4'-P energy: -68.497
bonds (distance) P-C4' energy: -70.405
flat angles C4'-P-C4' energy: -71.234
flat angles P-C4'-P energy: -50.784
tors. eta vs tors. theta energy: -86.520
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1191.056520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.056520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.127830 (E_RNA)
where:
Base-Base interactions energy: -849.884
where: short stacking energy: -343.887
Base-Backbone interact. energy: 1.281
local terms energy: -343.524115
where:
bonds (distance) C4'-P energy: -59.983
bonds (distance) P-C4' energy: -58.950
flat angles C4'-P-C4' energy: -81.145
flat angles P-C4'-P energy: -50.977
tors. eta vs tors. theta energy: -92.470
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1199.303841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.303841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.002104 (E_RNA)
where:
Base-Base interactions energy: -874.195
where: short stacking energy: -351.688
Base-Backbone interact. energy: -0.204
local terms energy: -325.603309
where:
bonds (distance) C4'-P energy: -61.882
bonds (distance) P-C4' energy: -50.531
flat angles C4'-P-C4' energy: -74.365
flat angles P-C4'-P energy: -42.309
tors. eta vs tors. theta energy: -96.517
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -1093.661819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.661819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.465845 (E_RNA)
where:
Base-Base interactions energy: -755.035
where: short stacking energy: -330.660
Base-Backbone interact. energy: -1.601
local terms energy: -337.829991
where:
bonds (distance) C4'-P energy: -57.828
bonds (distance) P-C4' energy: -62.157
flat angles C4'-P-C4' energy: -72.628
flat angles P-C4'-P energy: -45.453
tors. eta vs tors. theta energy: -99.765
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1096.775395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.775395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.292571 (E_RNA)
where:
Base-Base interactions energy: -779.178
where: short stacking energy: -321.590
Base-Backbone interact. energy: -0.212
local terms energy: -317.902131
where:
bonds (distance) C4'-P energy: -67.348
bonds (distance) P-C4' energy: -67.694
flat angles C4'-P-C4' energy: -66.608
flat angles P-C4'-P energy: -36.795
tors. eta vs tors. theta energy: -79.456
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -1006.662709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.662709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.172270 (E_RNA)
where:
Base-Base interactions energy: -710.245
where: short stacking energy: -300.083
Base-Backbone interact. energy: -1.003
local terms energy: -296.924307
where:
bonds (distance) C4'-P energy: -52.094
bonds (distance) P-C4' energy: -48.873
flat angles C4'-P-C4' energy: -58.882
flat angles P-C4'-P energy: -51.787
tors. eta vs tors. theta energy: -85.289
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -925.570237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.570237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.380914 (E_RNA)
where:
Base-Base interactions energy: -622.579
where: short stacking energy: -266.891
Base-Backbone interact. energy: -1.706
local terms energy: -303.747644
where:
bonds (distance) C4'-P energy: -51.076
bonds (distance) P-C4' energy: -67.402
flat angles C4'-P-C4' energy: -56.951
flat angles P-C4'-P energy: -55.209
tors. eta vs tors. theta energy: -73.110
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -897.227144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.227144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.976371 (E_RNA)
where:
Base-Base interactions energy: -625.688
where: short stacking energy: -250.430
Base-Backbone interact. energy: 3.410
local terms energy: -276.698273
where:
bonds (distance) C4'-P energy: -64.336
bonds (distance) P-C4' energy: -57.618
flat angles C4'-P-C4' energy: -60.686
flat angles P-C4'-P energy: -38.207
tors. eta vs tors. theta energy: -55.851
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -856.098314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.098314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.045990 (E_RNA)
where:
Base-Base interactions energy: -608.006
where: short stacking energy: -245.777
Base-Backbone interact. energy: 4.789
local terms energy: -253.829185
where:
bonds (distance) C4'-P energy: -45.847
bonds (distance) P-C4' energy: -44.377
flat angles C4'-P-C4' energy: -66.995
flat angles P-C4'-P energy: -43.165
tors. eta vs tors. theta energy: -53.445
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -806.794632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.794632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.965267 (E_RNA)
where:
Base-Base interactions energy: -579.025
where: short stacking energy: -231.842
Base-Backbone interact. energy: 1.383
local terms energy: -231.323876
where:
bonds (distance) C4'-P energy: -44.988
bonds (distance) P-C4' energy: -50.754
flat angles C4'-P-C4' energy: -53.458
flat angles P-C4'-P energy: -32.394
tors. eta vs tors. theta energy: -49.730
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1236.555721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.555721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.018864 (E_RNA)
where:
Base-Base interactions energy: -873.760
where: short stacking energy: -348.059
Base-Backbone interact. energy: -0.494
local terms energy: -362.764789
where:
bonds (distance) C4'-P energy: -73.367
bonds (distance) P-C4' energy: -64.176
flat angles C4'-P-C4' energy: -81.082
flat angles P-C4'-P energy: -48.982
tors. eta vs tors. theta energy: -95.158
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1219.779639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.779639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.749371 (E_RNA)
where:
Base-Base interactions energy: -864.654
where: short stacking energy: -338.458
Base-Backbone interact. energy: -0.267
local terms energy: -355.828564
where:
bonds (distance) C4'-P energy: -58.261
bonds (distance) P-C4' energy: -64.409
flat angles C4'-P-C4' energy: -78.061
flat angles P-C4'-P energy: -56.776
tors. eta vs tors. theta energy: -98.321
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -1178.610088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.610088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.355571 (E_RNA)
where:
Base-Base interactions energy: -835.740
where: short stacking energy: -334.999
Base-Backbone interact. energy: -2.363
local terms energy: -341.252800
where:
bonds (distance) C4'-P energy: -64.068
bonds (distance) P-C4' energy: -54.696
flat angles C4'-P-C4' energy: -76.128
flat angles P-C4'-P energy: -55.790
tors. eta vs tors. theta energy: -90.570
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1123.297503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.297503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.504457 (E_RNA)
where:
Base-Base interactions energy: -806.591
where: short stacking energy: -325.783
Base-Backbone interact. energy: 0.084
local terms energy: -316.997797
where:
bonds (distance) C4'-P energy: -52.265
bonds (distance) P-C4' energy: -63.912
flat angles C4'-P-C4' energy: -68.225
flat angles P-C4'-P energy: -46.685
tors. eta vs tors. theta energy: -85.911
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1060.791595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.791595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.335913 (E_RNA)
where:
Base-Base interactions energy: -724.847
where: short stacking energy: -321.123
Base-Backbone interact. energy: -0.016
local terms energy: -336.472616
where:
bonds (distance) C4'-P energy: -63.970
bonds (distance) P-C4' energy: -69.840
flat angles C4'-P-C4' energy: -70.356
flat angles P-C4'-P energy: -50.255
tors. eta vs tors. theta energy: -82.052
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -1015.527887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.527887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.136314 (E_RNA)
where:
Base-Base interactions energy: -688.223
where: short stacking energy: -283.367
Base-Backbone interact. energy: -1.334
local terms energy: -329.578766
where:
bonds (distance) C4'-P energy: -63.077
bonds (distance) P-C4' energy: -69.802
flat angles C4'-P-C4' energy: -56.510
flat angles P-C4'-P energy: -61.256
tors. eta vs tors. theta energy: -78.935
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: 7, replica: 2
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -945.035350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.035350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.676532 (E_RNA)
where:
Base-Base interactions energy: -647.366
where: short stacking energy: -259.882
Base-Backbone interact. energy: -1.154
local terms energy: -297.156463
where:
bonds (distance) C4'-P energy: -55.269
bonds (distance) P-C4' energy: -57.839
flat angles C4'-P-C4' energy: -67.242
flat angles P-C4'-P energy: -44.660
tors. eta vs tors. theta energy: -72.147
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -898.851460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.851460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.238720 (E_RNA)
where:
Base-Base interactions energy: -630.265
where: short stacking energy: -252.977
Base-Backbone interact. energy: -1.430
local terms energy: -268.542768
where:
bonds (distance) C4'-P energy: -49.542
bonds (distance) P-C4' energy: -57.354
flat angles C4'-P-C4' energy: -61.556
flat angles P-C4'-P energy: -37.018
tors. eta vs tors. theta energy: -63.073
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -866.765932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.765932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.496200 (E_RNA)
where:
Base-Base interactions energy: -601.406
where: short stacking energy: -234.484
Base-Backbone interact. energy: -0.095
local terms energy: -265.994650
where:
bonds (distance) C4'-P energy: -53.633
bonds (distance) P-C4' energy: -58.552
flat angles C4'-P-C4' energy: -61.468
flat angles P-C4'-P energy: -34.299
tors. eta vs tors. theta energy: -58.042
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -793.895112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.895112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.253831 (E_RNA)
where:
Base-Base interactions energy: -564.979
where: short stacking energy: -230.566
Base-Backbone interact. energy: 1.500
local terms energy: -235.774995
where:
bonds (distance) C4'-P energy: -57.246
bonds (distance) P-C4' energy: -43.079
flat angles C4'-P-C4' energy: -56.910
flat angles P-C4'-P energy: -36.593
tors. eta vs tors. theta energy: -41.946
Dist. restrs. and SS energy: 5.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1240.315789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.315789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.790736 (E_RNA)
where:
Base-Base interactions energy: -861.785
where: short stacking energy: -354.134
Base-Backbone interact. energy: -0.574
local terms energy: -378.431922
where:
bonds (distance) C4'-P energy: -75.819
bonds (distance) P-C4' energy: -76.860
flat angles C4'-P-C4' energy: -79.453
flat angles P-C4'-P energy: -48.559
tors. eta vs tors. theta energy: -97.742
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1226.760012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.760012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.969687 (E_RNA)
where:
Base-Base interactions energy: -870.926
where: short stacking energy: -350.010
Base-Backbone interact. energy: -2.911
local terms energy: -353.133069
where:
bonds (distance) C4'-P energy: -56.002
bonds (distance) P-C4' energy: -68.123
flat angles C4'-P-C4' energy: -80.433
flat angles P-C4'-P energy: -59.017
tors. eta vs tors. theta energy: -89.558
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1168.014033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.014033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.391307 (E_RNA)
where:
Base-Base interactions energy: -827.172
where: short stacking energy: -332.228
Base-Backbone interact. energy: -0.544
local terms energy: -341.675155
where:
bonds (distance) C4'-P energy: -64.119
bonds (distance) P-C4' energy: -54.639
flat angles C4'-P-C4' energy: -76.908
flat angles P-C4'-P energy: -50.254
tors. eta vs tors. theta energy: -95.756
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -1115.783309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.783309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.823909 (E_RNA)
where:
Base-Base interactions energy: -781.888
where: short stacking energy: -311.173
Base-Backbone interact. energy: -2.106
local terms energy: -332.830122
where:
bonds (distance) C4'-P energy: -55.837
bonds (distance) P-C4' energy: -65.149
flat angles C4'-P-C4' energy: -73.473
flat angles P-C4'-P energy: -48.918
tors. eta vs tors. theta energy: -89.452
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1038.436673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.436673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.119439 (E_RNA)
where:
Base-Base interactions energy: -725.662
where: short stacking energy: -307.533
Base-Backbone interact. energy: 0.755
local terms energy: -314.212826
where:
bonds (distance) C4'-P energy: -54.758
bonds (distance) P-C4' energy: -52.895
flat angles C4'-P-C4' energy: -77.750
flat angles P-C4'-P energy: -41.737
tors. eta vs tors. theta energy: -87.073
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -1009.326854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.326854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.408712 (E_RNA)
where:
Base-Base interactions energy: -705.558
where: short stacking energy: -281.310
Base-Backbone interact. energy: 0.504
local terms energy: -306.354932
where:
bonds (distance) C4'-P energy: -51.433
bonds (distance) P-C4' energy: -65.512
flat angles C4'-P-C4' energy: -68.076
flat angles P-C4'-P energy: -37.592
tors. eta vs tors. theta energy: -83.742
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: 7, replica: 6
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -923.853527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.853527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.284331 (E_RNA)
where:
Base-Base interactions energy: -635.092
where: short stacking energy: -272.787
Base-Backbone interact. energy: 0.426
local terms energy: -289.617956
where:
bonds (distance) C4'-P energy: -60.343
bonds (distance) P-C4' energy: -59.167
flat angles C4'-P-C4' energy: -62.745
flat angles P-C4'-P energy: -46.114
tors. eta vs tors. theta energy: -61.249
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -909.073909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.073909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.827275 (E_RNA)
where:
Base-Base interactions energy: -630.389
where: short stacking energy: -256.112
Base-Backbone interact. energy: 3.122
local terms energy: -283.329786
where:
bonds (distance) C4'-P energy: -48.205
bonds (distance) P-C4' energy: -65.116
flat angles C4'-P-C4' energy: -63.897
flat angles P-C4'-P energy: -38.928
tors. eta vs tors. theta energy: -67.184
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -865.314193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.314193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.669581 (E_RNA)
where:
Base-Base interactions energy: -591.375
where: short stacking energy: -224.873
Base-Backbone interact. energy: -0.907
local terms energy: -276.387549
where:
bonds (distance) C4'-P energy: -45.181
bonds (distance) P-C4' energy: -61.634
flat angles C4'-P-C4' energy: -77.177
flat angles P-C4'-P energy: -40.579
tors. eta vs tors. theta energy: -51.817
Dist. restrs. and SS energy: 3.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -769.017520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.017520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.933590 (E_RNA)
where:
Base-Base interactions energy: -526.601
where: short stacking energy: -211.958
Base-Backbone interact. energy: 1.080
local terms energy: -245.412628
where:
bonds (distance) C4'-P energy: -52.413
bonds (distance) P-C4' energy: -60.915
flat angles C4'-P-C4' energy: -56.310
flat angles P-C4'-P energy: -32.593
tors. eta vs tors. theta energy: -43.182
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1228.086025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.086025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.611460 (E_RNA)
where:
Base-Base interactions energy: -857.467
where: short stacking energy: -340.235
Base-Backbone interact. energy: -1.419
local terms energy: -369.725892
where:
bonds (distance) C4'-P energy: -69.486
bonds (distance) P-C4' energy: -70.801
flat angles C4'-P-C4' energy: -80.246
flat angles P-C4'-P energy: -53.098
tors. eta vs tors. theta energy: -96.094
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1206.120128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.120128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.303237 (E_RNA)
where:
Base-Base interactions energy: -861.117
where: short stacking energy: -340.438
Base-Backbone interact. energy: -0.713
local terms energy: -344.473083
where:
bonds (distance) C4'-P energy: -54.729
bonds (distance) P-C4' energy: -72.542
flat angles C4'-P-C4' energy: -77.655
flat angles P-C4'-P energy: -50.719
tors. eta vs tors. theta energy: -88.828
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -1165.867511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.867511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.105460 (E_RNA)
where:
Base-Base interactions energy: -827.035
where: short stacking energy: -321.913
Base-Backbone interact. energy: -0.808
local terms energy: -338.262828
where:
bonds (distance) C4'-P energy: -63.863
bonds (distance) P-C4' energy: -64.440
flat angles C4'-P-C4' energy: -72.875
flat angles P-C4'-P energy: -43.329
tors. eta vs tors. theta energy: -93.757
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -1122.306441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.306441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.019938 (E_RNA)
where:
Base-Base interactions energy: -793.380
where: short stacking energy: -311.228
Base-Backbone interact. energy: 0.226
local terms energy: -330.866461
where:
bonds (distance) C4'-P energy: -62.097
bonds (distance) P-C4' energy: -70.076
flat angles C4'-P-C4' energy: -70.573
flat angles P-C4'-P energy: -41.937
tors. eta vs tors. theta energy: -86.184
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: 5, replica: 8
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -1057.003374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.003374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.320151 (E_RNA)
where:
Base-Base interactions energy: -732.060
where: short stacking energy: -304.421
Base-Backbone interact. energy: 0.885
local terms energy: -328.145756
where:
bonds (distance) C4'-P energy: -54.590
bonds (distance) P-C4' energy: -70.359
flat angles C4'-P-C4' energy: -69.106
flat angles P-C4'-P energy: -52.794
tors. eta vs tors. theta energy: -81.297
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: 6, replica: 1
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -991.355606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.355606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.760515 (E_RNA)
where:
Base-Base interactions energy: -684.938
where: short stacking energy: -290.020
Base-Backbone interact. energy: -0.140
local terms energy: -307.015192
where:
bonds (distance) C4'-P energy: -60.908
bonds (distance) P-C4' energy: -56.696
flat angles C4'-P-C4' energy: -73.659
flat angles P-C4'-P energy: -46.542
tors. eta vs tors. theta energy: -69.211
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -967.573980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.573980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.255483 (E_RNA)
where:
Base-Base interactions energy: -663.248
where: short stacking energy: -265.298
Base-Backbone interact. energy: -1.068
local terms energy: -303.938940
where:
bonds (distance) C4'-P energy: -65.267
bonds (distance) P-C4' energy: -58.537
flat angles C4'-P-C4' energy: -62.041
flat angles P-C4'-P energy: -43.101
tors. eta vs tors. theta energy: -74.993
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -885.369977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.369977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.207360 (E_RNA)
where:
Base-Base interactions energy: -609.692
where: short stacking energy: -256.424
Base-Backbone interact. energy: -0.358
local terms energy: -276.157840
where:
bonds (distance) C4'-P energy: -54.364
bonds (distance) P-C4' energy: -41.884
flat angles C4'-P-C4' energy: -64.342
flat angles P-C4'-P energy: -48.243
tors. eta vs tors. theta energy: -67.325
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -829.122994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.122994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.133590 (E_RNA)
where:
Base-Base interactions energy: -589.156
where: short stacking energy: -232.767
Base-Backbone interact. energy: -0.547
local terms energy: -241.430350
where:
bonds (distance) C4'-P energy: -50.399
bonds (distance) P-C4' energy: -60.883
flat angles C4'-P-C4' energy: -51.138
flat angles P-C4'-P energy: -33.654
tors. eta vs tors. theta energy: -45.356
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -788.105473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.105473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.386120 (E_RNA)
where:
Base-Base interactions energy: -558.051
where: short stacking energy: -226.450
Base-Backbone interact. energy: 2.661
local terms energy: -241.996114
where:
bonds (distance) C4'-P energy: -57.144
bonds (distance) P-C4' energy: -54.209
flat angles C4'-P-C4' energy: -53.000
flat angles P-C4'-P energy: -36.505
tors. eta vs tors. theta energy: -41.137
Dist. restrs. and SS energy: 9.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1232.589306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.589306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.472791 (E_RNA)
where:
Base-Base interactions energy: -877.275
where: short stacking energy: -355.230
Base-Backbone interact. energy: -0.009
local terms energy: -356.188823
where:
bonds (distance) C4'-P energy: -65.510
bonds (distance) P-C4' energy: -62.498
flat angles C4'-P-C4' energy: -80.724
flat angles P-C4'-P energy: -55.845
tors. eta vs tors. theta energy: -91.613
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1180.818984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.818984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.231078 (E_RNA)
where:
Base-Base interactions energy: -826.742
where: short stacking energy: -335.412
Base-Backbone interact. energy: -0.364
local terms energy: -355.587993
where:
bonds (distance) C4'-P energy: -64.964
bonds (distance) P-C4' energy: -73.274
flat angles C4'-P-C4' energy: -74.374
flat angles P-C4'-P energy: -54.148
tors. eta vs tors. theta energy: -88.827
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1141.411984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.411984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.825233 (E_RNA)
where:
Base-Base interactions energy: -784.718
where: short stacking energy: -320.352
Base-Backbone interact. energy: -1.471
local terms energy: -355.635666
where:
bonds (distance) C4'-P energy: -69.114
bonds (distance) P-C4' energy: -68.159
flat angles C4'-P-C4' energy: -77.278
flat angles P-C4'-P energy: -49.374
tors. eta vs tors. theta energy: -91.711
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1095.855532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.855532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.747251 (E_RNA)
where:
Base-Base interactions energy: -772.540
where: short stacking energy: -312.826
Base-Backbone interact. energy: -1.806
local terms energy: -323.400405
where:
bonds (distance) C4'-P energy: -49.343
bonds (distance) P-C4' energy: -72.962
flat angles C4'-P-C4' energy: -72.316
flat angles P-C4'-P energy: -45.732
tors. eta vs tors. theta energy: -83.048
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -1037.053526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.053526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.922396 (E_RNA)
where:
Base-Base interactions energy: -708.542
where: short stacking energy: -301.896
Base-Backbone interact. energy: 3.023
local terms energy: -332.448550
where:
bonds (distance) C4'-P energy: -63.741
bonds (distance) P-C4' energy: -63.339
flat angles C4'-P-C4' energy: -65.646
flat angles P-C4'-P energy: -44.439
tors. eta vs tors. theta energy: -95.283
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -1021.867788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.867788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.317756 (E_RNA)
where:
Base-Base interactions energy: -715.381
where: short stacking energy: -285.035
Base-Backbone interact. energy: -0.704
local terms energy: -306.233142
where:
bonds (distance) C4'-P energy: -67.205
bonds (distance) P-C4' energy: -63.051
flat angles C4'-P-C4' energy: -52.026
flat angles P-C4'-P energy: -41.060
tors. eta vs tors. theta energy: -82.891
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -930.227324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.227324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.111837 (E_RNA)
where:
Base-Base interactions energy: -627.058
where: short stacking energy: -261.286
Base-Backbone interact. energy: 3.356
local terms energy: -307.409976
where:
bonds (distance) C4'-P energy: -62.513
bonds (distance) P-C4' energy: -59.988
flat angles C4'-P-C4' energy: -65.139
flat angles P-C4'-P energy: -48.591
tors. eta vs tors. theta energy: -71.179
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -912.675749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.675749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.218587 (E_RNA)
where:
Base-Base interactions energy: -631.027
where: short stacking energy: -254.018
Base-Backbone interact. energy: 2.510
local terms energy: -284.701212
where:
bonds (distance) C4'-P energy: -56.797
bonds (distance) P-C4' energy: -55.008
flat angles C4'-P-C4' energy: -61.642
flat angles P-C4'-P energy: -44.479
tors. eta vs tors. theta energy: -66.775
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -829.896064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.896064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.742827 (E_RNA)
where:
Base-Base interactions energy: -571.361
where: short stacking energy: -231.841
Base-Backbone interact. energy: 2.286
local terms energy: -262.667636
where:
bonds (distance) C4'-P energy: -57.417
bonds (distance) P-C4' energy: -57.185
flat angles C4'-P-C4' energy: -49.360
flat angles P-C4'-P energy: -44.267
tors. eta vs tors. theta energy: -54.440
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: 10, replica: 5
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -804.621018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.621018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.920733 (E_RNA)
where:
Base-Base interactions energy: -560.105
where: short stacking energy: -225.877
Base-Backbone interact. energy: -0.350
local terms energy: -246.466144
where:
bonds (distance) C4'-P energy: -54.286
bonds (distance) P-C4' energy: -43.545
flat angles C4'-P-C4' energy: -62.352
flat angles P-C4'-P energy: -42.508
tors. eta vs tors. theta energy: -43.776
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1249.277480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.277480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.764301 (E_RNA)
where:
Base-Base interactions energy: -888.008
where: short stacking energy: -362.943
Base-Backbone interact. energy: 0.402
local terms energy: -362.246598
where:
bonds (distance) C4'-P energy: -71.062
bonds (distance) P-C4' energy: -56.517
flat angles C4'-P-C4' energy: -83.786
flat angles P-C4'-P energy: -53.726
tors. eta vs tors. theta energy: -97.156
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1200.915002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.915002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.268222 (E_RNA)
where:
Base-Base interactions energy: -851.471
where: short stacking energy: -339.695
Base-Backbone interact. energy: 0.766
local terms energy: -350.562777
where:
bonds (distance) C4'-P energy: -55.566
bonds (distance) P-C4' energy: -67.907
flat angles C4'-P-C4' energy: -78.142
flat angles P-C4'-P energy: -51.574
tors. eta vs tors. theta energy: -97.374
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1164.429953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.429953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.083445 (E_RNA)
where:
Base-Base interactions energy: -825.746
where: short stacking energy: -320.547
Base-Backbone interact. energy: -0.510
local terms energy: -338.827949
where:
bonds (distance) C4'-P energy: -63.290
bonds (distance) P-C4' energy: -67.706
flat angles C4'-P-C4' energy: -70.959
flat angles P-C4'-P energy: -52.440
tors. eta vs tors. theta energy: -84.432
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: 7
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1125.188410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.188410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.970319 (E_RNA)
where:
Base-Base interactions energy: -790.835
where: short stacking energy: -323.658
Base-Backbone interact. energy: -0.953
local terms energy: -334.182196
where:
bonds (distance) C4'-P energy: -62.687
bonds (distance) P-C4' energy: -68.847
flat angles C4'-P-C4' energy: -70.365
flat angles P-C4'-P energy: -44.564
tors. eta vs tors. theta energy: -87.719
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1051.864474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.864474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.328863 (E_RNA)
where:
Base-Base interactions energy: -733.683
where: short stacking energy: -314.935
Base-Backbone interact. energy: 0.072
local terms energy: -322.717693
where:
bonds (distance) C4'-P energy: -56.461
bonds (distance) P-C4' energy: -65.250
flat angles C4'-P-C4' energy: -68.359
flat angles P-C4'-P energy: -47.717
tors. eta vs tors. theta energy: -84.931
Dist. restrs. and SS energy: 4.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -959.674342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.674342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.183658 (E_RNA)
where:
Base-Base interactions energy: -656.326
where: short stacking energy: -291.326
Base-Backbone interact. energy: 1.046
local terms energy: -305.903540
where:
bonds (distance) C4'-P energy: -54.622
bonds (distance) P-C4' energy: -60.397
flat angles C4'-P-C4' energy: -72.863
flat angles P-C4'-P energy: -45.303
tors. eta vs tors. theta energy: -72.718
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: 7, replica: 1
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -986.515536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.515536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.489244 (E_RNA)
where:
Base-Base interactions energy: -688.355
where: short stacking energy: -273.703
Base-Backbone interact. energy: 0.062
local terms energy: -299.582089
where:
bonds (distance) C4'-P energy: -52.485
bonds (distance) P-C4' energy: -56.522
flat angles C4'-P-C4' energy: -67.932
flat angles P-C4'-P energy: -51.894
tors. eta vs tors. theta energy: -70.749
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -842.785854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.785854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.964030 (E_RNA)
where:
Base-Base interactions energy: -584.424
where: short stacking energy: -219.985
Base-Backbone interact. energy: -3.037
local terms energy: -256.503214
where:
bonds (distance) C4'-P energy: -66.159
bonds (distance) P-C4' energy: -47.970
flat angles C4'-P-C4' energy: -52.008
flat angles P-C4'-P energy: -36.258
tors. eta vs tors. theta energy: -54.108
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -884.867647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.867647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.693065 (E_RNA)
where:
Base-Base interactions energy: -605.969
where: short stacking energy: -267.111
Base-Backbone interact. energy: 4.109
local terms energy: -283.833335
where:
bonds (distance) C4'-P energy: -47.378
bonds (distance) P-C4' energy: -58.884
flat angles C4'-P-C4' energy: -65.370
flat angles P-C4'-P energy: -42.164
tors. eta vs tors. theta energy: -70.038
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -784.529833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.529833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.563174 (E_RNA)
where:
Base-Base interactions energy: -557.517
where: short stacking energy: -222.679
Base-Backbone interact. energy: -0.613
local terms energy: -227.432994
where:
bonds (distance) C4'-P energy: -57.438
bonds (distance) P-C4' energy: -50.653
flat angles C4'-P-C4' energy: -40.184
flat angles P-C4'-P energy: -40.721
tors. eta vs tors. theta energy: -38.436
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1230.630152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.630152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.134745 (E_RNA)
where:
Base-Base interactions energy: -873.829
where: short stacking energy: -347.732
Base-Backbone interact. energy: 1.161
local terms energy: -358.466076
where:
bonds (distance) C4'-P energy: -62.362
bonds (distance) P-C4' energy: -65.928
flat angles C4'-P-C4' energy: -81.321
flat angles P-C4'-P energy: -54.166
tors. eta vs tors. theta energy: -94.688
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1211.162341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.162341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.767590 (E_RNA)
where:
Base-Base interactions energy: -852.883
where: short stacking energy: -346.793
Base-Backbone interact. energy: 0.661
local terms energy: -359.545402
where:
bonds (distance) C4'-P energy: -66.370
bonds (distance) P-C4' energy: -71.587
flat angles C4'-P-C4' energy: -77.790
flat angles P-C4'-P energy: -50.661
tors. eta vs tors. theta energy: -93.137
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1136.732653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.732653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.776838 (E_RNA)
where:
Base-Base interactions energy: -808.443
where: short stacking energy: -329.728
Base-Backbone interact. energy: -0.417
local terms energy: -329.916691
where:
bonds (distance) C4'-P energy: -59.531
bonds (distance) P-C4' energy: -62.235
flat angles C4'-P-C4' energy: -78.293
flat angles P-C4'-P energy: -48.431
tors. eta vs tors. theta energy: -81.426
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: 4, replica: 4
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -1137.923316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.923316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.361217 (E_RNA)
where:
Base-Base interactions energy: -791.528
where: short stacking energy: -318.834
Base-Backbone interact. energy: -0.730
local terms energy: -347.103177
where:
bonds (distance) C4'-P energy: -65.720
bonds (distance) P-C4' energy: -66.261
flat angles C4'-P-C4' energy: -73.390
flat angles P-C4'-P energy: -50.342
tors. eta vs tors. theta energy: -91.389
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -1058.344641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.344641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.585651 (E_RNA)
where:
Base-Base interactions energy: -722.963
where: short stacking energy: -309.055
Base-Backbone interact. energy: -0.861
local terms energy: -334.761552
where:
bonds (distance) C4'-P energy: -62.546
bonds (distance) P-C4' energy: -71.274
flat angles C4'-P-C4' energy: -69.002
flat angles P-C4'-P energy: -39.884
tors. eta vs tors. theta energy: -92.056
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -954.936913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.936913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.739565 (E_RNA)
where:
Base-Base interactions energy: -644.618
where: short stacking energy: -270.536
Base-Backbone interact. energy: -0.886
local terms energy: -310.235630
where:
bonds (distance) C4'-P energy: -62.481
bonds (distance) P-C4' energy: -62.453
flat angles C4'-P-C4' energy: -70.960
flat angles P-C4'-P energy: -42.641
tors. eta vs tors. theta energy: -71.700
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -989.786277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.786277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.592989 (E_RNA)
where:
Base-Base interactions energy: -701.238
where: short stacking energy: -273.537
Base-Backbone interact. energy: -1.520
local terms energy: -289.834561
where:
bonds (distance) C4'-P energy: -44.812
bonds (distance) P-C4' energy: -64.359
flat angles C4'-P-C4' energy: -60.277
flat angles P-C4'-P energy: -46.104
tors. eta vs tors. theta energy: -74.283
Dist. restrs. and SS energy: 2.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -843.027657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.027657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.892337 (E_RNA)
where:
Base-Base interactions energy: -561.593
where: short stacking energy: -229.168
Base-Backbone interact. energy: 0.969
local terms energy: -285.268710
where:
bonds (distance) C4'-P energy: -52.988
bonds (distance) P-C4' energy: -72.093
flat angles C4'-P-C4' energy: -69.133
flat angles P-C4'-P energy: -36.899
tors. eta vs tors. theta energy: -54.156
Dist. restrs. and SS energy: 2.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -797.269948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.269948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.308376 (E_RNA)
where:
Base-Base interactions energy: -555.422
where: short stacking energy: -225.384
Base-Backbone interact. energy: 3.346
local terms energy: -246.231780
where:
bonds (distance) C4'-P energy: -55.744
bonds (distance) P-C4' energy: -56.838
flat angles C4'-P-C4' energy: -56.213
flat angles P-C4'-P energy: -33.406
tors. eta vs tors. theta energy: -44.030
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -874.554683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.554683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.422429 (E_RNA)
where:
Base-Base interactions energy: -621.822
where: short stacking energy: -239.074
Base-Backbone interact. energy: -0.798
local terms energy: -254.802213
where:
bonds (distance) C4'-P energy: -42.345
bonds (distance) P-C4' energy: -49.136
flat angles C4'-P-C4' energy: -51.645
flat angles P-C4'-P energy: -45.532
tors. eta vs tors. theta energy: -66.143
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1230.548784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.548784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.069568 (E_RNA)
where:
Base-Base interactions energy: -864.039
where: short stacking energy: -360.235
Base-Backbone interact. energy: -1.696
local terms energy: -365.334003
where:
bonds (distance) C4'-P energy: -71.419
bonds (distance) P-C4' energy: -64.575
flat angles C4'-P-C4' energy: -75.710
flat angles P-C4'-P energy: -54.107
tors. eta vs tors. theta energy: -99.523
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1206.636723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.636723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.331748 (E_RNA)
where:
Base-Base interactions energy: -868.642
where: short stacking energy: -353.576
Base-Backbone interact. energy: -0.689
local terms energy: -338.000779
where:
bonds (distance) C4'-P energy: -61.059
bonds (distance) P-C4' energy: -60.630
flat angles C4'-P-C4' energy: -73.923
flat angles P-C4'-P energy: -43.335
tors. eta vs tors. theta energy: -99.054
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1146.943067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.943067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.326907 (E_RNA)
where:
Base-Base interactions energy: -809.208
where: short stacking energy: -325.977
Base-Backbone interact. energy: -1.080
local terms energy: -340.039101
where:
bonds (distance) C4'-P energy: -57.135
bonds (distance) P-C4' energy: -66.924
flat angles C4'-P-C4' energy: -73.743
flat angles P-C4'-P energy: -45.541
tors. eta vs tors. theta energy: -96.696
Dist. restrs. and SS energy: 3.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1150.976870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.976870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.186219 (E_RNA)
where:
Base-Base interactions energy: -817.477
where: short stacking energy: -326.031
Base-Backbone interact. energy: 2.798
local terms energy: -336.507017
where:
bonds (distance) C4'-P energy: -67.070
bonds (distance) P-C4' energy: -55.094
flat angles C4'-P-C4' energy: -76.790
flat angles P-C4'-P energy: -46.066
tors. eta vs tors. theta energy: -91.487
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -1048.264677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.264677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.612346 (E_RNA)
where:
Base-Base interactions energy: -734.934
where: short stacking energy: -309.576
Base-Backbone interact. energy: 0.810
local terms energy: -315.488914
where:
bonds (distance) C4'-P energy: -59.524
bonds (distance) P-C4' energy: -56.668
flat angles C4'-P-C4' energy: -68.338
flat angles P-C4'-P energy: -45.299
tors. eta vs tors. theta energy: -85.659
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -1003.874498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.874498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.446611 (E_RNA)
where:
Base-Base interactions energy: -705.596
where: short stacking energy: -288.073
Base-Backbone interact. energy: 0.920
local terms energy: -301.770650
where:
bonds (distance) C4'-P energy: -52.203
bonds (distance) P-C4' energy: -66.625
flat angles C4'-P-C4' energy: -60.205
flat angles P-C4'-P energy: -44.355
tors. eta vs tors. theta energy: -78.382
Dist. restrs. and SS energy: 2.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -916.549936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.549936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.117360 (E_RNA)
where:
Base-Base interactions energy: -627.910
where: short stacking energy: -258.379
Base-Backbone interact. energy: -1.084
local terms energy: -288.122519
where:
bonds (distance) C4'-P energy: -46.415
bonds (distance) P-C4' energy: -55.087
flat angles C4'-P-C4' energy: -66.826
flat angles P-C4'-P energy: -46.870
tors. eta vs tors. theta energy: -72.924
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -854.842970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.842970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.900240 (E_RNA)
where:
Base-Base interactions energy: -601.400
where: short stacking energy: -248.751
Base-Backbone interact. energy: 4.845
local terms energy: -261.346011
where:
bonds (distance) C4'-P energy: -47.084
bonds (distance) P-C4' energy: -58.652
flat angles C4'-P-C4' energy: -63.545
flat angles P-C4'-P energy: -40.930
tors. eta vs tors. theta energy: -51.135
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: 9, replica: 3
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -863.017893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.017893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.635363 (E_RNA)
where:
Base-Base interactions energy: -588.916
where: short stacking energy: -240.066
Base-Backbone interact. energy: -0.713
local terms energy: -274.006635
where:
bonds (distance) C4'-P energy: -64.528
bonds (distance) P-C4' energy: -58.716
flat angles C4'-P-C4' energy: -58.590
flat angles P-C4'-P energy: -35.237
tors. eta vs tors. theta energy: -56.935
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -848.778486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.778486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.430498 (E_RNA)
where:
Base-Base interactions energy: -597.016
where: short stacking energy: -240.587
Base-Backbone interact. energy: 1.091
local terms energy: -254.505326
where:
bonds (distance) C4'-P energy: -47.815
bonds (distance) P-C4' energy: -55.161
flat angles C4'-P-C4' energy: -67.326
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -59.820
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: 1, replica: 10
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1238.023008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.023008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.542741 (E_RNA)
where:
Base-Base interactions energy: -877.464
where: short stacking energy: -368.379
Base-Backbone interact. energy: -1.085
local terms energy: -359.994108
where:
bonds (distance) C4'-P energy: -65.591
bonds (distance) P-C4' energy: -61.757
flat angles C4'-P-C4' energy: -77.451
flat angles P-C4'-P energy: -60.895
tors. eta vs tors. theta energy: -94.299
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1218.860599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.860599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.646112 (E_RNA)
where:
Base-Base interactions energy: -848.513
where: short stacking energy: -346.671
Base-Backbone interact. energy: 1.196
local terms energy: -372.329816
where:
bonds (distance) C4'-P energy: -64.499
bonds (distance) P-C4' energy: -65.529
flat angles C4'-P-C4' energy: -84.072
flat angles P-C4'-P energy: -56.835
tors. eta vs tors. theta energy: -101.396
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1164.021448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.021448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.631084 (E_RNA)
where:
Base-Base interactions energy: -820.609
where: short stacking energy: -343.521
Base-Backbone interact. energy: -0.870
local terms energy: -343.152804
where:
bonds (distance) C4'-P energy: -60.828
bonds (distance) P-C4' energy: -73.894
flat angles C4'-P-C4' energy: -67.713
flat angles P-C4'-P energy: -49.263
tors. eta vs tors. theta energy: -91.454
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1127.424084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.424084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.175162 (E_RNA)
where:
Base-Base interactions energy: -796.063
where: short stacking energy: -309.602
Base-Backbone interact. energy: 0.060
local terms energy: -334.171614
where:
bonds (distance) C4'-P energy: -61.021
bonds (distance) P-C4' energy: -71.844
flat angles C4'-P-C4' energy: -71.392
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -81.142
Dist. restrs. and SS energy: 2.751 (S_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: 190
Temperature: 1.100000
Total energy: -1033.418957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.418957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.463795 (E_RNA)
where:
Base-Base interactions energy: -728.779
where: short stacking energy: -297.815
Base-Backbone interact. energy: -0.869
local terms energy: -304.815449
where:
bonds (distance) C4'-P energy: -55.805
bonds (distance) P-C4' energy: -67.256
flat angles C4'-P-C4' energy: -70.404
flat angles P-C4'-P energy: -38.793
tors. eta vs tors. theta energy: -72.558
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -1013.944832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.944832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.112449 (E_RNA)
where:
Base-Base interactions energy: -697.573
where: short stacking energy: -277.129
Base-Backbone interact. energy: -1.306
local terms energy: -316.233789
where:
bonds (distance) C4'-P energy: -60.689
bonds (distance) P-C4' energy: -61.191
flat angles C4'-P-C4' energy: -65.824
flat angles P-C4'-P energy: -51.276
tors. eta vs tors. theta energy: -77.254
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -900.698281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.698281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.250208 (E_RNA)
where:
Base-Base interactions energy: -603.811
where: short stacking energy: -255.622
Base-Backbone interact. energy: -1.076
local terms energy: -296.363056
where:
bonds (distance) C4'-P energy: -58.474
bonds (distance) P-C4' energy: -57.504
flat angles C4'-P-C4' energy: -57.106
flat angles P-C4'-P energy: -49.279
tors. eta vs tors. theta energy: -74.001
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -825.137326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.137326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.105688 (E_RNA)
where:
Base-Base interactions energy: -567.264
where: short stacking energy: -243.162
Base-Backbone interact. energy: 1.112
local terms energy: -261.953539
where:
bonds (distance) C4'-P energy: -48.482
bonds (distance) P-C4' energy: -51.382
flat angles C4'-P-C4' energy: -59.271
flat angles P-C4'-P energy: -46.654
tors. eta vs tors. theta energy: -56.164
Dist. restrs. and SS energy: 2.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -887.059781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.059781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.398399 (E_RNA)
where:
Base-Base interactions energy: -614.302
where: short stacking energy: -237.448
Base-Backbone interact. energy: 1.371
local terms energy: -275.467986
where:
bonds (distance) C4'-P energy: -52.626
bonds (distance) P-C4' energy: -60.436
flat angles C4'-P-C4' energy: -68.982
flat angles P-C4'-P energy: -37.807
tors. eta vs tors. theta energy: -55.617
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -800.698957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.698957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.241470 (E_RNA)
where:
Base-Base interactions energy: -564.709
where: short stacking energy: -244.157
Base-Backbone interact. energy: 0.424
local terms energy: -240.957057
where:
bonds (distance) C4'-P energy: -44.052
bonds (distance) P-C4' energy: -57.077
flat angles C4'-P-C4' energy: -51.883
flat angles P-C4'-P energy: -34.237
tors. eta vs tors. theta energy: -53.709
Dist. restrs. and SS energy: 4.543 (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: 10
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1254.557281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.557281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.117994 (E_RNA)
where:
Base-Base interactions energy: -878.055
where: short stacking energy: -356.815
Base-Backbone interact. energy: -0.570
local terms energy: -376.493422
where:
bonds (distance) C4'-P energy: -64.776
bonds (distance) P-C4' energy: -72.464
flat angles C4'-P-C4' energy: -78.791
flat angles P-C4'-P energy: -58.489
tors. eta vs tors. theta energy: -101.974
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1215.687780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.687780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.801841 (E_RNA)
where:
Base-Base interactions energy: -871.267
where: short stacking energy: -355.687
Base-Backbone interact. energy: -1.168
local terms energy: -343.366740
where:
bonds (distance) C4'-P energy: -55.432
bonds (distance) P-C4' energy: -66.656
flat angles C4'-P-C4' energy: -74.522
flat angles P-C4'-P energy: -53.657
tors. eta vs tors. theta energy: -93.099
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1151.537729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.537729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.728463 (E_RNA)
where:
Base-Base interactions energy: -805.094
where: short stacking energy: -321.470
Base-Backbone interact. energy: 0.090
local terms energy: -346.725152
where:
bonds (distance) C4'-P energy: -67.765
bonds (distance) P-C4' energy: -66.520
flat angles C4'-P-C4' energy: -75.166
flat angles P-C4'-P energy: -50.397
tors. eta vs tors. theta energy: -86.878
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1112.810339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.810339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.607094 (E_RNA)
where:
Base-Base interactions energy: -778.527
where: short stacking energy: -323.607
Base-Backbone interact. energy: -2.851
local terms energy: -332.229164
where:
bonds (distance) C4'-P energy: -62.385
bonds (distance) P-C4' energy: -63.106
flat angles C4'-P-C4' energy: -66.530
flat angles P-C4'-P energy: -52.949
tors. eta vs tors. theta energy: -87.261
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1038.897985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.897985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.788286 (E_RNA)
where:
Base-Base interactions energy: -730.203
where: short stacking energy: -306.792
Base-Backbone interact. energy: -0.955
local terms energy: -309.317217
where:
bonds (distance) C4'-P energy: -61.777
bonds (distance) P-C4' energy: -63.849
flat angles C4'-P-C4' energy: -57.882
flat angles P-C4'-P energy: -39.428
tors. eta vs tors. theta energy: -86.381
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -1028.531263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.531263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.196754 (E_RNA)
where:
Base-Base interactions energy: -730.571
where: short stacking energy: -290.108
Base-Backbone interact. energy: -1.105
local terms energy: -297.520748
where:
bonds (distance) C4'-P energy: -49.480
bonds (distance) P-C4' energy: -62.004
flat angles C4'-P-C4' energy: -61.954
flat angles P-C4'-P energy: -53.199
tors. eta vs tors. theta energy: -70.885
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -906.252667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.252667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.952222 (E_RNA)
where:
Base-Base interactions energy: -615.391
where: short stacking energy: -249.053
Base-Backbone interact. energy: -0.850
local terms energy: -291.711146
where:
bonds (distance) C4'-P energy: -60.601
bonds (distance) P-C4' energy: -59.786
flat angles C4'-P-C4' energy: -69.380
flat angles P-C4'-P energy: -43.971
tors. eta vs tors. theta energy: -57.974
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: 8, replica: 2
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -894.498957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.498957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.967871 (E_RNA)
where:
Base-Base interactions energy: -623.470
where: short stacking energy: -269.714
Base-Backbone interact. energy: -0.800
local terms energy: -270.697682
where:
bonds (distance) C4'-P energy: -49.890
bonds (distance) P-C4' energy: -50.392
flat angles C4'-P-C4' energy: -57.054
flat angles P-C4'-P energy: -39.189
tors. eta vs tors. theta energy: -74.172
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -796.649711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.649711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.985801 (E_RNA)
where:
Base-Base interactions energy: -542.746
where: short stacking energy: -217.369
Base-Backbone interact. energy: -1.634
local terms energy: -253.605704
where:
bonds (distance) C4'-P energy: -51.864
bonds (distance) P-C4' energy: -63.185
flat angles C4'-P-C4' energy: -54.643
flat angles P-C4'-P energy: -37.977
tors. eta vs tors. theta energy: -45.937
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -792.526618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.526618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.775591 (E_RNA)
where:
Base-Base interactions energy: -557.592
where: short stacking energy: -240.527
Base-Backbone interact. energy: 2.376
local terms energy: -238.559418
where:
bonds (distance) C4'-P energy: -47.189
bonds (distance) P-C4' energy: -38.674
flat angles C4'-P-C4' energy: -56.825
flat angles P-C4'-P energy: -43.576
tors. eta vs tors. theta energy: -52.296
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1271.788779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.788779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.109587 (E_RNA)
where:
Base-Base interactions energy: -903.921
where: short stacking energy: -388.518
Base-Backbone interact. energy: -0.260
local terms energy: -367.929145
where:
bonds (distance) C4'-P energy: -64.444
bonds (distance) P-C4' energy: -69.379
flat angles C4'-P-C4' energy: -76.106
flat angles P-C4'-P energy: -54.816
tors. eta vs tors. theta energy: -103.184
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1215.829976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.829976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.587608 (E_RNA)
where:
Base-Base interactions energy: -859.058
where: short stacking energy: -347.743
Base-Backbone interact. energy: 0.034
local terms energy: -357.563382
where:
bonds (distance) C4'-P energy: -69.647
bonds (distance) P-C4' energy: -64.849
flat angles C4'-P-C4' energy: -76.062
flat angles P-C4'-P energy: -51.643
tors. eta vs tors. theta energy: -95.362
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1198.014442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.014442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.869787 (E_RNA)
where:
Base-Base interactions energy: -841.832
where: short stacking energy: -345.525
Base-Backbone interact. energy: -1.056
local terms energy: -356.879359
where:
bonds (distance) C4'-P energy: -63.640
bonds (distance) P-C4' energy: -59.267
flat angles C4'-P-C4' energy: -72.875
flat angles P-C4'-P energy: -54.268
tors. eta vs tors. theta energy: -106.830
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1097.990190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.990190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.499104 (E_RNA)
where:
Base-Base interactions energy: -773.510
where: short stacking energy: -322.271
Base-Backbone interact. energy: 1.088
local terms energy: -326.076725
where:
bonds (distance) C4'-P energy: -54.193
bonds (distance) P-C4' energy: -68.078
flat angles C4'-P-C4' energy: -70.502
flat angles P-C4'-P energy: -46.565
tors. eta vs tors. theta energy: -86.738
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -1037.301895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.301895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.836133 (E_RNA)
where:
Base-Base interactions energy: -729.729
where: short stacking energy: -297.919
Base-Backbone interact. energy: -0.915
local terms energy: -307.192824
where:
bonds (distance) C4'-P energy: -56.736
bonds (distance) P-C4' energy: -69.018
flat angles C4'-P-C4' energy: -57.555
flat angles P-C4'-P energy: -45.451
tors. eta vs tors. theta energy: -78.433
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -1005.958012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.958012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.177132 (E_RNA)
where:
Base-Base interactions energy: -709.346
where: short stacking energy: -269.379
Base-Backbone interact. energy: -0.689
local terms energy: -296.141873
where:
bonds (distance) C4'-P energy: -54.253
bonds (distance) P-C4' energy: -57.995
flat angles C4'-P-C4' energy: -61.302
flat angles P-C4'-P energy: -54.817
tors. eta vs tors. theta energy: -67.775
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -923.973186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.973186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.576734 (E_RNA)
where:
Base-Base interactions energy: -644.686
where: short stacking energy: -277.111
Base-Backbone interact. energy: 3.951
local terms energy: -283.840915
where:
bonds (distance) C4'-P energy: -46.080
bonds (distance) P-C4' energy: -68.281
flat angles C4'-P-C4' energy: -66.887
flat angles P-C4'-P energy: -33.301
tors. eta vs tors. theta energy: -69.292
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -888.051497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.051497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.352386 (E_RNA)
where:
Base-Base interactions energy: -615.497
where: short stacking energy: -249.974
Base-Backbone interact. energy: 0.245
local terms energy: -274.100254
where:
bonds (distance) C4'-P energy: -52.161
bonds (distance) P-C4' energy: -64.119
flat angles C4'-P-C4' energy: -70.822
flat angles P-C4'-P energy: -28.437
tors. eta vs tors. theta energy: -58.562
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -812.981124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.981124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.508101 (E_RNA)
where:
Base-Base interactions energy: -572.253
where: short stacking energy: -237.389
Base-Backbone interact. energy: -1.397
local terms energy: -239.858338
where:
bonds (distance) C4'-P energy: -47.730
bonds (distance) P-C4' energy: -58.102
flat angles C4'-P-C4' energy: -58.286
flat angles P-C4'-P energy: -25.182
tors. eta vs tors. theta energy: -50.558
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -807.283498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.283498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.872546 (E_RNA)
where:
Base-Base interactions energy: -571.468
where: short stacking energy: -236.034
Base-Backbone interact. energy: 3.634
local terms energy: -241.038530
where:
bonds (distance) C4'-P energy: -56.942
bonds (distance) P-C4' energy: -53.791
flat angles C4'-P-C4' energy: -54.561
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -55.105
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1250.884853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.884853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.395661 (E_RNA)
where:
Base-Base interactions energy: -886.018
where: short stacking energy: -379.727
Base-Backbone interact. energy: -1.641
local terms energy: -363.736552
where:
bonds (distance) C4'-P energy: -70.007
bonds (distance) P-C4' energy: -63.978
flat angles C4'-P-C4' energy: -77.128
flat angles P-C4'-P energy: -52.840
tors. eta vs tors. theta energy: -99.783
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1226.049890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.049890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.167365 (E_RNA)
where:
Base-Base interactions energy: -846.936
where: short stacking energy: -352.663
Base-Backbone interact. energy: -0.921
local terms energy: -378.392236
where:
bonds (distance) C4'-P energy: -76.826
bonds (distance) P-C4' energy: -68.927
flat angles C4'-P-C4' energy: -79.115
flat angles P-C4'-P energy: -51.685
tors. eta vs tors. theta energy: -101.839
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1205.617612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.617612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.201406 (E_RNA)
where:
Base-Base interactions energy: -850.652
where: short stacking energy: -343.880
Base-Backbone interact. energy: -1.578
local terms energy: -353.970769
where:
bonds (distance) C4'-P energy: -58.811
bonds (distance) P-C4' energy: -67.548
flat angles C4'-P-C4' energy: -81.833
flat angles P-C4'-P energy: -52.566
tors. eta vs tors. theta energy: -93.214
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1141.110177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.110177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.352502 (E_RNA)
where:
Base-Base interactions energy: -808.543
where: short stacking energy: -321.449
Base-Backbone interact. energy: 1.694
local terms energy: -334.503969
where:
bonds (distance) C4'-P energy: -59.940
bonds (distance) P-C4' energy: -68.094
flat angles C4'-P-C4' energy: -74.685
flat angles P-C4'-P energy: -39.611
tors. eta vs tors. theta energy: -92.173
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -1114.040142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.040142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.035139 (E_RNA)
where:
Base-Base interactions energy: -769.523
where: short stacking energy: -322.075
Base-Backbone interact. energy: -1.085
local terms energy: -346.427192
where:
bonds (distance) C4'-P energy: -53.727
bonds (distance) P-C4' energy: -68.328
flat angles C4'-P-C4' energy: -75.824
flat angles P-C4'-P energy: -50.833
tors. eta vs tors. theta energy: -97.716
Dist. restrs. and SS energy: 2.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -974.157500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.157500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.624178 (E_RNA)
where:
Base-Base interactions energy: -682.623
where: short stacking energy: -267.073
Base-Backbone interact. energy: -1.069
local terms energy: -293.932675
where:
bonds (distance) C4'-P energy: -50.087
bonds (distance) P-C4' energy: -67.694
flat angles C4'-P-C4' energy: -66.430
flat angles P-C4'-P energy: -43.213
tors. eta vs tors. theta energy: -66.509
Dist. restrs. and SS energy: 3.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -984.345602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.345602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.978412 (E_RNA)
where:
Base-Base interactions energy: -699.358
where: short stacking energy: -275.324
Base-Backbone interact. energy: -0.146
local terms energy: -285.474448
where:
bonds (distance) C4'-P energy: -52.448
bonds (distance) P-C4' energy: -54.741
flat angles C4'-P-C4' energy: -56.156
flat angles P-C4'-P energy: -49.560
tors. eta vs tors. theta energy: -72.569
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -891.637587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.637587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.070382 (E_RNA)
where:
Base-Base interactions energy: -614.232
where: short stacking energy: -252.988
Base-Backbone interact. energy: 1.138
local terms energy: -279.976354
where:
bonds (distance) C4'-P energy: -55.411
bonds (distance) P-C4' energy: -51.891
flat angles C4'-P-C4' energy: -64.121
flat angles P-C4'-P energy: -36.718
tors. eta vs tors. theta energy: -71.836
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: 9, replica: 3
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -829.062628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.062628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.077355 (E_RNA)
where:
Base-Base interactions energy: -559.985
where: short stacking energy: -237.858
Base-Backbone interact. energy: 5.494
local terms energy: -278.586385
where:
bonds (distance) C4'-P energy: -57.689
bonds (distance) P-C4' energy: -53.840
flat angles C4'-P-C4' energy: -65.789
flat angles P-C4'-P energy: -44.245
tors. eta vs tors. theta energy: -57.024
Dist. restrs. and SS energy: 4.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -782.415898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.415898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.454975 (E_RNA)
where:
Base-Base interactions energy: -552.472
where: short stacking energy: -213.563
Base-Backbone interact. energy: -0.461
local terms energy: -232.521819
where:
bonds (distance) C4'-P energy: -48.767
bonds (distance) P-C4' energy: -45.363
flat angles C4'-P-C4' energy: -53.517
flat angles P-C4'-P energy: -35.477
tors. eta vs tors. theta energy: -49.398
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: 1, replica: 10
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1247.294203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.294203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.633196 (E_RNA)
where:
Base-Base interactions energy: -878.173
where: short stacking energy: -363.686
Base-Backbone interact. energy: 1.581
local terms energy: -371.040580
where:
bonds (distance) C4'-P energy: -65.328
bonds (distance) P-C4' energy: -71.197
flat angles C4'-P-C4' energy: -83.485
flat angles P-C4'-P energy: -57.632
tors. eta vs tors. theta energy: -93.399
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1209.528518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.528518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.157504 (E_RNA)
where:
Base-Base interactions energy: -851.247
where: short stacking energy: -358.582
Base-Backbone interact. energy: 0.409
local terms energy: -359.319645
where:
bonds (distance) C4'-P energy: -56.520
bonds (distance) P-C4' energy: -64.794
flat angles C4'-P-C4' energy: -78.953
flat angles P-C4'-P energy: -52.193
tors. eta vs tors. theta energy: -106.860
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1208.669389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.669389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.040389 (E_RNA)
where:
Base-Base interactions energy: -846.613
where: short stacking energy: -343.517
Base-Backbone interact. energy: -1.619
local terms energy: -360.808631
where:
bonds (distance) C4'-P energy: -64.059
bonds (distance) P-C4' energy: -74.527
flat angles C4'-P-C4' energy: -75.190
flat angles P-C4'-P energy: -43.944
tors. eta vs tors. theta energy: -103.089
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1097.005262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.005262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.680210 (E_RNA)
where:
Base-Base interactions energy: -778.598
where: short stacking energy: -318.287
Base-Backbone interact. energy: -0.965
local terms energy: -320.117168
where:
bonds (distance) C4'-P energy: -58.620
bonds (distance) P-C4' energy: -64.470
flat angles C4'-P-C4' energy: -68.574
flat angles P-C4'-P energy: -42.853
tors. eta vs tors. theta energy: -85.599
Dist. restrs. and SS energy: 2.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -1102.018631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.018631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.372231 (E_RNA)
where:
Base-Base interactions energy: -784.224
where: short stacking energy: -314.026
Base-Backbone interact. energy: -1.356
local terms energy: -318.792956
where:
bonds (distance) C4'-P energy: -65.417
bonds (distance) P-C4' energy: -41.402
flat angles C4'-P-C4' energy: -71.300
flat angles P-C4'-P energy: -42.696
tors. eta vs tors. theta energy: -97.978
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -964.531547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.531547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.307489 (E_RNA)
where:
Base-Base interactions energy: -673.075
where: short stacking energy: -267.791
Base-Backbone interact. energy: -1.404
local terms energy: -290.828675
where:
bonds (distance) C4'-P energy: -55.841
bonds (distance) P-C4' energy: -62.019
flat angles C4'-P-C4' energy: -62.860
flat angles P-C4'-P energy: -39.973
tors. eta vs tors. theta energy: -70.135
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -979.181254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.181254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.212900 (E_RNA)
where:
Base-Base interactions energy: -685.654
where: short stacking energy: -288.248
Base-Backbone interact. energy: -2.242
local terms energy: -292.317250
where:
bonds (distance) C4'-P energy: -57.769
bonds (distance) P-C4' energy: -48.081
flat angles C4'-P-C4' energy: -65.537
flat angles P-C4'-P energy: -47.154
tors. eta vs tors. theta energy: -73.777
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -894.963389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.963389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.056621 (E_RNA)
where:
Base-Base interactions energy: -630.522
where: short stacking energy: -257.985
Base-Backbone interact. energy: -0.686
local terms energy: -267.848671
where:
bonds (distance) C4'-P energy: -45.023
bonds (distance) P-C4' energy: -56.027
flat angles C4'-P-C4' energy: -60.284
flat angles P-C4'-P energy: -34.785
tors. eta vs tors. theta energy: -71.729
Dist. restrs. and SS energy: 4.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -821.902624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.902624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.709361 (E_RNA)
where:
Base-Base interactions energy: -576.194
where: short stacking energy: -237.164
Base-Backbone interact. energy: -0.314
local terms energy: -247.200946
where:
bonds (distance) C4'-P energy: -48.592
bonds (distance) P-C4' energy: -42.561
flat angles C4'-P-C4' energy: -63.135
flat angles P-C4'-P energy: -40.017
tors. eta vs tors. theta energy: -52.895
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: 10, replica: 5
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -806.655804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.655804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.476159 (E_RNA)
where:
Base-Base interactions energy: -570.090
where: short stacking energy: -221.346
Base-Backbone interact. energy: 0.407
local terms energy: -240.792701
where:
bonds (distance) C4'-P energy: -52.245
bonds (distance) P-C4' energy: -59.776
flat angles C4'-P-C4' energy: -51.145
flat angles P-C4'-P energy: -27.226
tors. eta vs tors. theta energy: -50.401
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: 1, replica: 10
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1253.695149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.695149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.407649 (E_RNA)
where:
Base-Base interactions energy: -880.035
where: short stacking energy: -351.997
Base-Backbone interact. energy: 0.202
local terms energy: -374.573743
where:
bonds (distance) C4'-P energy: -61.846
bonds (distance) P-C4' energy: -67.813
flat angles C4'-P-C4' energy: -88.252
flat angles P-C4'-P energy: -60.520
tors. eta vs tors. theta energy: -96.143
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1226.089636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.089636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.599428 (E_RNA)
where:
Base-Base interactions energy: -864.954
where: short stacking energy: -371.670
Base-Backbone interact. energy: 0.665
local terms energy: -362.309957
where:
bonds (distance) C4'-P energy: -55.925
bonds (distance) P-C4' energy: -64.103
flat angles C4'-P-C4' energy: -83.628
flat angles P-C4'-P energy: -58.087
tors. eta vs tors. theta energy: -100.568
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1160.139663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.139663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.448796 (E_RNA)
where:
Base-Base interactions energy: -807.387
where: short stacking energy: -316.065
Base-Backbone interact. energy: 1.927
local terms energy: -354.988561
where:
bonds (distance) C4'-P energy: -69.161
bonds (distance) P-C4' energy: -71.236
flat angles C4'-P-C4' energy: -78.414
flat angles P-C4'-P energy: -48.976
tors. eta vs tors. theta energy: -87.201
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1097.612970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.612970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.023635 (E_RNA)
where:
Base-Base interactions energy: -766.013
where: short stacking energy: -293.976
Base-Backbone interact. energy: -2.044
local terms energy: -329.966233
where:
bonds (distance) C4'-P energy: -71.338
bonds (distance) P-C4' energy: -64.517
flat angles C4'-P-C4' energy: -70.519
flat angles P-C4'-P energy: -43.161
tors. eta vs tors. theta energy: -80.431
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -1050.264390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.264390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.795581 (E_RNA)
where:
Base-Base interactions energy: -730.877
where: short stacking energy: -297.073
Base-Backbone interact. energy: -0.281
local terms energy: -320.637739
where:
bonds (distance) C4'-P energy: -61.617
bonds (distance) P-C4' energy: -55.800
flat angles C4'-P-C4' energy: -67.701
flat angles P-C4'-P energy: -49.187
tors. eta vs tors. theta energy: -86.332
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -964.198896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.198896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.404348 (E_RNA)
where:
Base-Base interactions energy: -665.957
where: short stacking energy: -269.542
Base-Backbone interact. energy: -0.505
local terms energy: -298.942809
where:
bonds (distance) C4'-P energy: -55.414
bonds (distance) P-C4' energy: -57.105
flat angles C4'-P-C4' energy: -73.631
flat angles P-C4'-P energy: -42.640
tors. eta vs tors. theta energy: -70.153
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -950.137504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.137504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.344869 (E_RNA)
where:
Base-Base interactions energy: -664.224
where: short stacking energy: -270.776
Base-Backbone interact. energy: -1.014
local terms energy: -286.107234
where:
bonds (distance) C4'-P energy: -41.343
bonds (distance) P-C4' energy: -56.773
flat angles C4'-P-C4' energy: -67.440
flat angles P-C4'-P energy: -50.257
tors. eta vs tors. theta energy: -70.294
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -908.061773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.061773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.777921 (E_RNA)
where:
Base-Base interactions energy: -622.183
where: short stacking energy: -264.206
Base-Backbone interact. energy: -1.736
local terms energy: -286.858796
where:
bonds (distance) C4'-P energy: -48.730
bonds (distance) P-C4' energy: -50.518
flat angles C4'-P-C4' energy: -62.181
flat angles P-C4'-P energy: -42.220
tors. eta vs tors. theta energy: -83.210
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -833.380151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.380151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.991249 (E_RNA)
where:
Base-Base interactions energy: -569.778
where: short stacking energy: -230.852
Base-Backbone interact. energy: 1.587
local terms energy: -266.800432
where:
bonds (distance) C4'-P energy: -54.091
bonds (distance) P-C4' energy: -53.154
flat angles C4'-P-C4' energy: -61.207
flat angles P-C4'-P energy: -43.954
tors. eta vs tors. theta energy: -54.395
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -792.208690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.208690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.866009 (E_RNA)
where:
Base-Base interactions energy: -535.188
where: short stacking energy: -217.517
Base-Backbone interact. energy: -0.649
local terms energy: -261.028692
where:
bonds (distance) C4'-P energy: -50.983
bonds (distance) P-C4' energy: -55.761
flat angles C4'-P-C4' energy: -61.050
flat angles P-C4'-P energy: -42.720
tors. eta vs tors. theta energy: -50.515
Dist. restrs. and SS energy: 4.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1237.388429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.388429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.230507 (E_RNA)
where:
Base-Base interactions energy: -859.495
where: short stacking energy: -359.662
Base-Backbone interact. energy: -1.311
local terms energy: -377.424194
where:
bonds (distance) C4'-P energy: -69.321
bonds (distance) P-C4' energy: -65.137
flat angles C4'-P-C4' energy: -82.082
flat angles P-C4'-P energy: -62.999
tors. eta vs tors. theta energy: -97.886
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1200.964704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.964704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.369050 (E_RNA)
where:
Base-Base interactions energy: -851.455
where: short stacking energy: -345.516
Base-Backbone interact. energy: -1.066
local terms energy: -349.271806
where:
bonds (distance) C4'-P energy: -68.240
bonds (distance) P-C4' energy: -62.726
flat angles C4'-P-C4' energy: -76.581
flat angles P-C4'-P energy: -51.215
tors. eta vs tors. theta energy: -90.510
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1139.739179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.739179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.516543 (E_RNA)
where:
Base-Base interactions energy: -799.881
where: short stacking energy: -328.114
Base-Backbone interact. energy: 0.326
local terms energy: -340.961846
where:
bonds (distance) C4'-P energy: -61.857
bonds (distance) P-C4' energy: -69.975
flat angles C4'-P-C4' energy: -75.201
flat angles P-C4'-P energy: -48.891
tors. eta vs tors. theta energy: -85.038
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1112.058354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.058354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.496542 (E_RNA)
where:
Base-Base interactions energy: -795.131
where: short stacking energy: -300.033
Base-Backbone interact. energy: -1.771
local terms energy: -315.593867
where:
bonds (distance) C4'-P energy: -58.742
bonds (distance) P-C4' energy: -51.643
flat angles C4'-P-C4' energy: -73.093
flat angles P-C4'-P energy: -49.419
tors. eta vs tors. theta energy: -82.697
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1026.883548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.883548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.952810 (E_RNA)
where:
Base-Base interactions energy: -724.070
where: short stacking energy: -302.074
Base-Backbone interact. energy: 0.538
local terms energy: -306.420907
where:
bonds (distance) C4'-P energy: -59.820
bonds (distance) P-C4' energy: -51.585
flat angles C4'-P-C4' energy: -61.992
flat angles P-C4'-P energy: -51.110
tors. eta vs tors. theta energy: -81.913
Dist. restrs. and SS energy: 3.069 (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: 1
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -971.770572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.770572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.455654 (E_RNA)
where:
Base-Base interactions energy: -655.246
where: short stacking energy: -276.148
Base-Backbone interact. energy: -0.330
local terms energy: -316.879337
where:
bonds (distance) C4'-P energy: -63.363
bonds (distance) P-C4' energy: -60.331
flat angles C4'-P-C4' energy: -67.246
flat angles P-C4'-P energy: -45.549
tors. eta vs tors. theta energy: -80.391
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -945.454430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.454430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.255314 (E_RNA)
where:
Base-Base interactions energy: -665.000
where: short stacking energy: -288.059
Base-Backbone interact. energy: -0.556
local terms energy: -280.699239
where:
bonds (distance) C4'-P energy: -48.405
bonds (distance) P-C4' energy: -54.445
flat angles C4'-P-C4' energy: -65.678
flat angles P-C4'-P energy: -36.623
tors. eta vs tors. theta energy: -75.548
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -906.829493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.829493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.104234 (E_RNA)
where:
Base-Base interactions energy: -617.568
where: short stacking energy: -247.486
Base-Backbone interact. energy: -1.535
local terms energy: -289.001222
where:
bonds (distance) C4'-P energy: -62.245
bonds (distance) P-C4' energy: -58.362
flat angles C4'-P-C4' energy: -58.921
flat angles P-C4'-P energy: -38.639
tors. eta vs tors. theta energy: -70.834
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -842.535082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.535082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.999475 (E_RNA)
where:
Base-Base interactions energy: -590.816
where: short stacking energy: -242.246
Base-Backbone interact. energy: 4.043
local terms energy: -260.227090
where:
bonds (distance) C4'-P energy: -48.128
bonds (distance) P-C4' energy: -54.780
flat angles C4'-P-C4' energy: -57.930
flat angles P-C4'-P energy: -32.538
tors. eta vs tors. theta energy: -66.851
Dist. restrs. and SS energy: 4.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -769.734976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.734976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.387233 (E_RNA)
where:
Base-Base interactions energy: -546.388
where: short stacking energy: -220.743
Base-Backbone interact. energy: -0.392
local terms energy: -227.606682
where:
bonds (distance) C4'-P energy: -47.400
bonds (distance) P-C4' energy: -53.477
flat angles C4'-P-C4' energy: -52.886
flat angles P-C4'-P energy: -29.071
tors. eta vs tors. theta energy: -44.773
Dist. restrs. and SS energy: 4.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1262.992904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.992904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.800030 (E_RNA)
where:
Base-Base interactions energy: -886.350
where: short stacking energy: -371.394
Base-Backbone interact. energy: -0.273
local terms energy: -377.176598
where:
bonds (distance) C4'-P energy: -66.168
bonds (distance) P-C4' energy: -72.173
flat angles C4'-P-C4' energy: -75.687
flat angles P-C4'-P energy: -64.529
tors. eta vs tors. theta energy: -98.619
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -1201.974374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.974374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.137811 (E_RNA)
where:
Base-Base interactions energy: -840.832
where: short stacking energy: -351.659
Base-Backbone interact. energy: -2.096
local terms energy: -359.209647
where:
bonds (distance) C4'-P energy: -72.053
bonds (distance) P-C4' energy: -60.281
flat angles C4'-P-C4' energy: -79.306
flat angles P-C4'-P energy: -47.413
tors. eta vs tors. theta energy: -100.156
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1145.894845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.894845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.987672 (E_RNA)
where:
Base-Base interactions energy: -798.330
where: short stacking energy: -311.889
Base-Backbone interact. energy: -0.581
local terms energy: -347.806409
where:
bonds (distance) C4'-P energy: -69.160
bonds (distance) P-C4' energy: -63.718
flat angles C4'-P-C4' energy: -75.750
flat angles P-C4'-P energy: -53.260
tors. eta vs tors. theta energy: -85.919
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1100.558126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.558126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.506364 (E_RNA)
where:
Base-Base interactions energy: -784.448
where: short stacking energy: -320.770
Base-Backbone interact. energy: -0.634
local terms energy: -316.424195
where:
bonds (distance) C4'-P energy: -54.350
bonds (distance) P-C4' energy: -59.004
flat angles C4'-P-C4' energy: -65.552
flat angles P-C4'-P energy: -50.739
tors. eta vs tors. theta energy: -86.779
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1048.120064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.120064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.714004 (E_RNA)
where:
Base-Base interactions energy: -722.831
where: short stacking energy: -305.950
Base-Backbone interact. energy: 0.743
local terms energy: -326.626199
where:
bonds (distance) C4'-P energy: -60.659
bonds (distance) P-C4' energy: -59.927
flat angles C4'-P-C4' energy: -71.642
flat angles P-C4'-P energy: -51.416
tors. eta vs tors. theta energy: -82.982
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -961.926606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.926606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.745536 (E_RNA)
where:
Base-Base interactions energy: -659.655
where: short stacking energy: -295.248
Base-Backbone interact. energy: 2.777
local terms energy: -305.867956
where:
bonds (distance) C4'-P energy: -58.063
bonds (distance) P-C4' energy: -52.558
flat angles C4'-P-C4' energy: -67.165
flat angles P-C4'-P energy: -45.586
tors. eta vs tors. theta energy: -82.496
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -929.195900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.195900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.413358 (E_RNA)
where:
Base-Base interactions energy: -637.138
where: short stacking energy: -271.129
Base-Backbone interact. energy: -0.477
local terms energy: -292.798909
where:
bonds (distance) C4'-P energy: -52.832
bonds (distance) P-C4' energy: -68.194
flat angles C4'-P-C4' energy: -61.886
flat angles P-C4'-P energy: -43.226
tors. eta vs tors. theta energy: -66.661
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: 8, replica: 2
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -941.339752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.339752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.179720 (E_RNA)
where:
Base-Base interactions energy: -638.047
where: short stacking energy: -256.439
Base-Backbone interact. energy: -1.335
local terms energy: -302.796859
where:
bonds (distance) C4'-P energy: -53.190
bonds (distance) P-C4' energy: -55.610
flat angles C4'-P-C4' energy: -74.432
flat angles P-C4'-P energy: -49.073
tors. eta vs tors. theta energy: -70.492
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -849.582822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.582822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.095567 (E_RNA)
where:
Base-Base interactions energy: -584.158
where: short stacking energy: -238.825
Base-Backbone interact. energy: -2.866
local terms energy: -269.071672
where:
bonds (distance) C4'-P energy: -56.122
bonds (distance) P-C4' energy: -53.628
flat angles C4'-P-C4' energy: -62.323
flat angles P-C4'-P energy: -39.726
tors. eta vs tors. theta energy: -57.272
Dist. restrs. and SS energy: 6.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -741.939240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.939240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.409042 (E_RNA)
where:
Base-Base interactions energy: -523.302
where: short stacking energy: -201.338
Base-Backbone interact. energy: -1.450
local terms energy: -222.657061
where:
bonds (distance) C4'-P energy: -52.297
bonds (distance) P-C4' energy: -53.495
flat angles C4'-P-C4' energy: -53.834
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -40.297
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: 1, replica: 10
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1229.948501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.948501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.343865 (E_RNA)
where:
Base-Base interactions energy: -860.848
where: short stacking energy: -341.942
Base-Backbone interact. energy: -2.296
local terms energy: -367.200158
where:
bonds (distance) C4'-P energy: -70.486
bonds (distance) P-C4' energy: -69.699
flat angles C4'-P-C4' energy: -74.680
flat angles P-C4'-P energy: -55.183
tors. eta vs tors. theta energy: -97.152
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1226.435695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.435695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.871772 (E_RNA)
where:
Base-Base interactions energy: -856.079
where: short stacking energy: -346.434
Base-Backbone interact. energy: 3.051
local terms energy: -373.844376
where:
bonds (distance) C4'-P energy: -70.323
bonds (distance) P-C4' energy: -73.620
flat angles C4'-P-C4' energy: -83.257
flat angles P-C4'-P energy: -56.333
tors. eta vs tors. theta energy: -90.311
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1142.759606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.759606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.830619 (E_RNA)
where:
Base-Base interactions energy: -796.414
where: short stacking energy: -336.814
Base-Backbone interact. energy: 0.518
local terms energy: -348.276348
where:
bonds (distance) C4'-P energy: -61.125
bonds (distance) P-C4' energy: -58.160
flat angles C4'-P-C4' energy: -79.753
flat angles P-C4'-P energy: -51.488
tors. eta vs tors. theta energy: -97.751
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1118.493738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.493738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.323801 (E_RNA)
where:
Base-Base interactions energy: -772.285
where: short stacking energy: -315.455
Base-Backbone interact. energy: -1.962
local terms energy: -345.076801
where:
bonds (distance) C4'-P energy: -68.812
bonds (distance) P-C4' energy: -71.148
flat angles C4'-P-C4' energy: -71.148
flat angles P-C4'-P energy: -49.114
tors. eta vs tors. theta energy: -84.855
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -1038.395323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.395323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.955674 (E_RNA)
where:
Base-Base interactions energy: -715.755
where: short stacking energy: -288.270
Base-Backbone interact. energy: -0.150
local terms energy: -323.050365
where:
bonds (distance) C4'-P energy: -64.119
bonds (distance) P-C4' energy: -59.431
flat angles C4'-P-C4' energy: -72.057
flat angles P-C4'-P energy: -54.804
tors. eta vs tors. theta energy: -72.639
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -954.228613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.228613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.700993 (E_RNA)
where:
Base-Base interactions energy: -652.003
where: short stacking energy: -264.657
Base-Backbone interact. energy: -1.625
local terms energy: -301.072647
where:
bonds (distance) C4'-P energy: -57.624
bonds (distance) P-C4' energy: -66.008
flat angles C4'-P-C4' energy: -64.324
flat angles P-C4'-P energy: -48.518
tors. eta vs tors. theta energy: -64.600
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -935.927025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.927025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.270695 (E_RNA)
where:
Base-Base interactions energy: -651.106
where: short stacking energy: -278.275
Base-Backbone interact. energy: 0.874
local terms energy: -286.038486
where:
bonds (distance) C4'-P energy: -57.302
bonds (distance) P-C4' energy: -65.515
flat angles C4'-P-C4' energy: -63.612
flat angles P-C4'-P energy: -38.226
tors. eta vs tors. theta energy: -61.383
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -886.297768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.297768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.316769 (E_RNA)
where:
Base-Base interactions energy: -613.087
where: short stacking energy: -232.308
Base-Backbone interact. energy: -1.126
local terms energy: -273.103655
where:
bonds (distance) C4'-P energy: -60.039
bonds (distance) P-C4' energy: -59.558
flat angles C4'-P-C4' energy: -61.256
flat angles P-C4'-P energy: -36.722
tors. eta vs tors. theta energy: -55.528
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -832.039388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.039388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.517527 (E_RNA)
where:
Base-Base interactions energy: -590.378
where: short stacking energy: -235.077
Base-Backbone interact. energy: 7.276
local terms energy: -251.415472
where:
bonds (distance) C4'-P energy: -57.362
bonds (distance) P-C4' energy: -42.418
flat angles C4'-P-C4' energy: -56.640
flat angles P-C4'-P energy: -28.628
tors. eta vs tors. theta energy: -66.368
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: 10, replica: 5
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -765.664483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.664483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.933471 (E_RNA)
where:
Base-Base interactions energy: -526.740
where: short stacking energy: -200.623
Base-Backbone interact. energy: 1.142
local terms energy: -246.335864
where:
bonds (distance) C4'-P energy: -56.839
bonds (distance) P-C4' energy: -49.984
flat angles C4'-P-C4' energy: -50.847
flat angles P-C4'-P energy: -45.349
tors. eta vs tors. theta energy: -43.317
Dist. restrs. and SS energy: 6.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1213.547114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.547114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.940631 (E_RNA)
where:
Base-Base interactions energy: -853.025
where: short stacking energy: -359.822
Base-Backbone interact. energy: 1.835
local terms energy: -362.750573
where:
bonds (distance) C4'-P energy: -66.833
bonds (distance) P-C4' energy: -66.961
flat angles C4'-P-C4' energy: -79.483
flat angles P-C4'-P energy: -50.987
tors. eta vs tors. theta energy: -98.488
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1216.342306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.342306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.152867 (E_RNA)
where:
Base-Base interactions energy: -858.550
where: short stacking energy: -338.143
Base-Backbone interact. energy: -3.331
local terms energy: -355.272050
where:
bonds (distance) C4'-P energy: -68.831
bonds (distance) P-C4' energy: -71.702
flat angles C4'-P-C4' energy: -70.742
flat angles P-C4'-P energy: -49.990
tors. eta vs tors. theta energy: -94.007
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1161.850606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.850606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.279872 (E_RNA)
where:
Base-Base interactions energy: -808.533
where: short stacking energy: -339.257
Base-Backbone interact. energy: -1.720
local terms energy: -353.585390
where:
bonds (distance) C4'-P energy: -73.034
bonds (distance) P-C4' energy: -61.673
flat angles C4'-P-C4' energy: -71.091
flat angles P-C4'-P energy: -52.487
tors. eta vs tors. theta energy: -95.300
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1115.184311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.184311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.522240 (E_RNA)
where:
Base-Base interactions energy: -775.761
where: short stacking energy: -320.926
Base-Backbone interact. energy: -1.683
local terms energy: -338.078076
where:
bonds (distance) C4'-P energy: -60.674
bonds (distance) P-C4' energy: -67.130
flat angles C4'-P-C4' energy: -68.527
flat angles P-C4'-P energy: -54.873
tors. eta vs tors. theta energy: -86.874
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -1054.106290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.106290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.611529 (E_RNA)
where:
Base-Base interactions energy: -732.666
where: short stacking energy: -315.200
Base-Backbone interact. energy: -0.816
local terms energy: -323.129764
where:
bonds (distance) C4'-P energy: -50.455
bonds (distance) P-C4' energy: -68.237
flat angles C4'-P-C4' energy: -72.114
flat angles P-C4'-P energy: -46.749
tors. eta vs tors. theta energy: -85.574
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -954.133327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.133327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.956478 (E_RNA)
where:
Base-Base interactions energy: -662.434
where: short stacking energy: -290.603
Base-Backbone interact. energy: -1.188
local terms energy: -291.334471
where:
bonds (distance) C4'-P energy: -51.502
bonds (distance) P-C4' energy: -63.043
flat angles C4'-P-C4' energy: -62.885
flat angles P-C4'-P energy: -37.004
tors. eta vs tors. theta energy: -76.900
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -949.226146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.226146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.809324 (E_RNA)
where:
Base-Base interactions energy: -654.181
where: short stacking energy: -274.696
Base-Backbone interact. energy: 0.542
local terms energy: -296.169942
where:
bonds (distance) C4'-P energy: -55.141
bonds (distance) P-C4' energy: -45.741
flat angles C4'-P-C4' energy: -72.411
flat angles P-C4'-P energy: -50.386
tors. eta vs tors. theta energy: -72.491
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -903.811558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.811558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.068525 (E_RNA)
where:
Base-Base interactions energy: -631.192
where: short stacking energy: -270.426
Base-Backbone interact. energy: -1.119
local terms energy: -273.183870
where:
bonds (distance) C4'-P energy: -45.222
bonds (distance) P-C4' energy: -51.095
flat angles C4'-P-C4' energy: -61.319
flat angles P-C4'-P energy: -41.555
tors. eta vs tors. theta energy: -73.993
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -868.942754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.942754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.071743 (E_RNA)
where:
Base-Base interactions energy: -607.973
where: short stacking energy: -246.615
Base-Backbone interact. energy: 1.501
local terms energy: -264.600043
where:
bonds (distance) C4'-P energy: -52.623
bonds (distance) P-C4' energy: -53.021
flat angles C4'-P-C4' energy: -55.350
flat angles P-C4'-P energy: -40.246
tors. eta vs tors. theta energy: -63.360
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -815.430667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.430667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.741770 (E_RNA)
where:
Base-Base interactions energy: -547.014
where: short stacking energy: -217.619
Base-Backbone interact. energy: 0.291
local terms energy: -271.018926
where:
bonds (distance) C4'-P energy: -55.417
bonds (distance) P-C4' energy: -60.475
flat angles C4'-P-C4' energy: -62.790
flat angles P-C4'-P energy: -27.421
tors. eta vs tors. theta energy: -64.916
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: 1, replica: 10
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1214.956300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.956300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.226896 (E_RNA)
where:
Base-Base interactions energy: -853.247
where: short stacking energy: -345.382
Base-Backbone interact. energy: -1.215
local terms energy: -360.765766
where:
bonds (distance) C4'-P energy: -64.793
bonds (distance) P-C4' energy: -68.007
flat angles C4'-P-C4' energy: -81.009
flat angles P-C4'-P energy: -42.661
tors. eta vs tors. theta energy: -104.296
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1200.675846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.675846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.027323 (E_RNA)
where:
Base-Base interactions energy: -848.711
where: short stacking energy: -356.805
Base-Backbone interact. energy: -1.162
local terms energy: -351.154359
where:
bonds (distance) C4'-P energy: -65.727
bonds (distance) P-C4' energy: -66.584
flat angles C4'-P-C4' energy: -69.986
flat angles P-C4'-P energy: -49.732
tors. eta vs tors. theta energy: -99.125
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1158.766197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.766197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.524474 (E_RNA)
where:
Base-Base interactions energy: -818.576
where: short stacking energy: -342.890
Base-Backbone interact. energy: -1.678
local terms energy: -339.270727
where:
bonds (distance) C4'-P energy: -65.604
bonds (distance) P-C4' energy: -67.633
flat angles C4'-P-C4' energy: -69.103
flat angles P-C4'-P energy: -52.632
tors. eta vs tors. theta energy: -84.299
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -1071.866015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.866015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.451424 (E_RNA)
where:
Base-Base interactions energy: -756.425
where: short stacking energy: -297.988
Base-Backbone interact. energy: -1.317
local terms energy: -314.709294
where:
bonds (distance) C4'-P energy: -61.369
bonds (distance) P-C4' energy: -65.391
flat angles C4'-P-C4' energy: -70.127
flat angles P-C4'-P energy: -39.921
tors. eta vs tors. theta energy: -77.902
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1014.170425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.170425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.556992 (E_RNA)
where:
Base-Base interactions energy: -695.381
where: short stacking energy: -299.277
Base-Backbone interact. energy: 0.224
local terms energy: -319.400336
where:
bonds (distance) C4'-P energy: -58.975
bonds (distance) P-C4' energy: -59.438
flat angles C4'-P-C4' energy: -64.057
flat angles P-C4'-P energy: -47.854
tors. eta vs tors. theta energy: -89.077
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -1016.171405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.171405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.956346 (E_RNA)
where:
Base-Base interactions energy: -693.288
where: short stacking energy: -283.991
Base-Backbone interact. energy: -0.735
local terms energy: -322.933129
where:
bonds (distance) C4'-P energy: -57.237
bonds (distance) P-C4' energy: -61.781
flat angles C4'-P-C4' energy: -70.190
flat angles P-C4'-P energy: -48.173
tors. eta vs tors. theta energy: -85.552
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -945.407598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.407598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.333363 (E_RNA)
where:
Base-Base interactions energy: -633.842
where: short stacking energy: -265.001
Base-Backbone interact. energy: -0.522
local terms energy: -311.969927
where:
bonds (distance) C4'-P energy: -68.105
bonds (distance) P-C4' energy: -75.389
flat angles C4'-P-C4' energy: -65.582
flat angles P-C4'-P energy: -34.874
tors. eta vs tors. theta energy: -68.020
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -881.059303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.059303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.235276 (E_RNA)
where:
Base-Base interactions energy: -602.874
where: short stacking energy: -248.272
Base-Backbone interact. energy: 0.632
local terms energy: -279.992936
where:
bonds (distance) C4'-P energy: -41.277
bonds (distance) P-C4' energy: -61.796
flat angles C4'-P-C4' energy: -67.766
flat angles P-C4'-P energy: -36.450
tors. eta vs tors. theta energy: -72.704
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -835.162872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.162872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.479406 (E_RNA)
where:
Base-Base interactions energy: -594.745
where: short stacking energy: -241.865
Base-Backbone interact. energy: 4.678
local terms energy: -246.412266
where:
bonds (distance) C4'-P energy: -49.599
bonds (distance) P-C4' energy: -44.196
flat angles C4'-P-C4' energy: -60.509
flat angles P-C4'-P energy: -45.920
tors. eta vs tors. theta energy: -46.189
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: 10, replica: 5
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -783.309090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.309090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.716579 (E_RNA)
where:
Base-Base interactions energy: -537.835
where: short stacking energy: -228.973
Base-Backbone interact. energy: 0.304
local terms energy: -249.185757
where:
bonds (distance) C4'-P energy: -48.826
bonds (distance) P-C4' energy: -55.835
flat angles C4'-P-C4' energy: -64.470
flat angles P-C4'-P energy: -36.072
tors. eta vs tors. theta energy: -43.982
Dist. restrs. and SS energy: 3.407 (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: 10
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1234.745315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.745315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.989664 (E_RNA)
where:
Base-Base interactions energy: -876.962
where: short stacking energy: -350.958
Base-Backbone interact. energy: -2.007
local terms energy: -356.020349
where:
bonds (distance) C4'-P energy: -49.573
bonds (distance) P-C4' energy: -73.749
flat angles C4'-P-C4' energy: -78.105
flat angles P-C4'-P energy: -54.362
tors. eta vs tors. theta energy: -100.231
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1189.683404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.683404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.392669 (E_RNA)
where:
Base-Base interactions energy: -851.327
where: short stacking energy: -356.798
Base-Backbone interact. energy: 0.305
local terms energy: -339.370428
where:
bonds (distance) C4'-P energy: -54.759
bonds (distance) P-C4' energy: -65.204
flat angles C4'-P-C4' energy: -71.840
flat angles P-C4'-P energy: -46.817
tors. eta vs tors. theta energy: -100.751
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1154.192264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.192264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.802053 (E_RNA)
where:
Base-Base interactions energy: -819.122
where: short stacking energy: -346.515
Base-Backbone interact. energy: -0.708
local terms energy: -334.971606
where:
bonds (distance) C4'-P energy: -64.115
bonds (distance) P-C4' energy: -64.906
flat angles C4'-P-C4' energy: -78.581
flat angles P-C4'-P energy: -39.428
tors. eta vs tors. theta energy: -87.941
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1105.331432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.331432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.021576 (E_RNA)
where:
Base-Base interactions energy: -776.623
where: short stacking energy: -310.360
Base-Backbone interact. energy: -1.594
local terms energy: -328.355131
where:
bonds (distance) C4'-P energy: -59.594
bonds (distance) P-C4' energy: -64.933
flat angles C4'-P-C4' energy: -76.445
flat angles P-C4'-P energy: -45.883
tors. eta vs tors. theta energy: -81.499
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -997.439397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.439397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.823606 (E_RNA)
where:
Base-Base interactions energy: -681.329
where: short stacking energy: -278.789
Base-Backbone interact. energy: -2.049
local terms energy: -314.445621
where:
bonds (distance) C4'-P energy: -62.161
bonds (distance) P-C4' energy: -58.351
flat angles C4'-P-C4' energy: -67.856
flat angles P-C4'-P energy: -47.387
tors. eta vs tors. theta energy: -78.691
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -1016.418402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.418402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.256067 (E_RNA)
where:
Base-Base interactions energy: -701.493
where: short stacking energy: -307.946
Base-Backbone interact. energy: -0.524
local terms energy: -315.238903
where:
bonds (distance) C4'-P energy: -55.941
bonds (distance) P-C4' energy: -66.178
flat angles C4'-P-C4' energy: -70.597
flat angles P-C4'-P energy: -32.969
tors. eta vs tors. theta energy: -89.555
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -909.216676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.216676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.195376 (E_RNA)
where:
Base-Base interactions energy: -648.860
where: short stacking energy: -258.102
Base-Backbone interact. energy: -0.987
local terms energy: -260.349140
where:
bonds (distance) C4'-P energy: -50.999
bonds (distance) P-C4' energy: -48.301
flat angles C4'-P-C4' energy: -55.049
flat angles P-C4'-P energy: -39.058
tors. eta vs tors. theta energy: -66.942
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -849.249015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.249015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.957257 (E_RNA)
where:
Base-Base interactions energy: -582.001
where: short stacking energy: -236.475
Base-Backbone interact. energy: -1.661
local terms energy: -273.295295
where:
bonds (distance) C4'-P energy: -60.345
bonds (distance) P-C4' energy: -67.982
flat angles C4'-P-C4' energy: -54.514
flat angles P-C4'-P energy: -36.907
tors. eta vs tors. theta energy: -53.548
Dist. restrs. and SS energy: 7.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -878.814410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.814410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.182219 (E_RNA)
where:
Base-Base interactions energy: -623.698
where: short stacking energy: -246.478
Base-Backbone interact. energy: 0.938
local terms energy: -258.422145
where:
bonds (distance) C4'-P energy: -67.958
bonds (distance) P-C4' energy: -49.981
flat angles C4'-P-C4' energy: -49.005
flat angles P-C4'-P energy: -30.915
tors. eta vs tors. theta energy: -60.562
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: 10, replica: 5
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -782.970297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.970297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.149846 (E_RNA)
where:
Base-Base interactions energy: -538.070
where: short stacking energy: -207.716
Base-Backbone interact. energy: 4.908
local terms energy: -252.987349
where:
bonds (distance) C4'-P energy: -59.647
bonds (distance) P-C4' energy: -54.807
flat angles C4'-P-C4' energy: -60.275
flat angles P-C4'-P energy: -40.466
tors. eta vs tors. theta energy: -37.792
Dist. restrs. and SS energy: 3.180 (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: 10
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1230.951378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.951378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.366845 (E_RNA)
where:
Base-Base interactions energy: -851.677
where: short stacking energy: -355.358
Base-Backbone interact. energy: -3.076
local terms energy: -376.613693
where:
bonds (distance) C4'-P energy: -68.600
bonds (distance) P-C4' energy: -73.878
flat angles C4'-P-C4' energy: -78.667
flat angles P-C4'-P energy: -50.894
tors. eta vs tors. theta energy: -104.576
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1201.831641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.831641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.203626 (E_RNA)
where:
Base-Base interactions energy: -846.297
where: short stacking energy: -350.204
Base-Backbone interact. energy: -3.272
local terms energy: -352.634784
where:
bonds (distance) C4'-P energy: -67.345
bonds (distance) P-C4' energy: -66.114
flat angles C4'-P-C4' energy: -68.824
flat angles P-C4'-P energy: -49.983
tors. eta vs tors. theta energy: -100.370
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1182.035082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.035082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.575891 (E_RNA)
where:
Base-Base interactions energy: -839.980
where: short stacking energy: -354.326
Base-Backbone interact. energy: -1.581
local terms energy: -342.015017
where:
bonds (distance) C4'-P energy: -65.269
bonds (distance) P-C4' energy: -58.581
flat angles C4'-P-C4' energy: -78.946
flat angles P-C4'-P energy: -44.709
tors. eta vs tors. theta energy: -94.510
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1109.551623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.551623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.391403 (E_RNA)
where:
Base-Base interactions energy: -778.924
where: short stacking energy: -316.600
Base-Backbone interact. energy: -0.667
local terms energy: -330.800535
where:
bonds (distance) C4'-P energy: -60.978
bonds (distance) P-C4' energy: -67.270
flat angles C4'-P-C4' energy: -66.031
flat angles P-C4'-P energy: -50.480
tors. eta vs tors. theta energy: -86.041
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1028.279767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.279767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.775551 (E_RNA)
where:
Base-Base interactions energy: -699.609
where: short stacking energy: -312.801
Base-Backbone interact. energy: -1.292
local terms energy: -327.874836
where:
bonds (distance) C4'-P energy: -55.747
bonds (distance) P-C4' energy: -64.003
flat angles C4'-P-C4' energy: -70.236
flat angles P-C4'-P energy: -53.698
tors. eta vs tors. theta energy: -84.191
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -963.743141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.743141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.620095 (E_RNA)
where:
Base-Base interactions energy: -668.035
where: short stacking energy: -280.228
Base-Backbone interact. energy: 1.266
local terms energy: -297.850475
where:
bonds (distance) C4'-P energy: -46.865
bonds (distance) P-C4' energy: -62.461
flat angles C4'-P-C4' energy: -66.621
flat angles P-C4'-P energy: -40.755
tors. eta vs tors. theta energy: -81.149
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -933.082498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.082498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.123540 (E_RNA)
where:
Base-Base interactions energy: -647.833
where: short stacking energy: -280.605
Base-Backbone interact. energy: 3.752
local terms energy: -290.042906
where:
bonds (distance) C4'-P energy: -60.266
bonds (distance) P-C4' energy: -50.829
flat angles C4'-P-C4' energy: -62.723
flat angles P-C4'-P energy: -46.026
tors. eta vs tors. theta energy: -70.199
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -849.498739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.498739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.817763 (E_RNA)
where:
Base-Base interactions energy: -593.786
where: short stacking energy: -250.568
Base-Backbone interact. energy: -0.390
local terms energy: -263.641371
where:
bonds (distance) C4'-P energy: -59.286
bonds (distance) P-C4' energy: -55.081
flat angles C4'-P-C4' energy: -59.824
flat angles P-C4'-P energy: -30.776
tors. eta vs tors. theta energy: -58.674
Dist. restrs. and SS energy: 8.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -866.254251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.254251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.175449 (E_RNA)
where:
Base-Base interactions energy: -604.273
where: short stacking energy: -259.921
Base-Backbone interact. energy: -1.358
local terms energy: -265.727719
where:
bonds (distance) C4'-P energy: -57.628
bonds (distance) P-C4' energy: -61.511
flat angles C4'-P-C4' energy: -51.553
flat angles P-C4'-P energy: -33.297
tors. eta vs tors. theta energy: -61.739
Dist. restrs. and SS energy: 2.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -807.440900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.440900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.515674 (E_RNA)
where:
Base-Base interactions energy: -573.607
where: short stacking energy: -222.742
Base-Backbone interact. energy: -0.233
local terms energy: -235.675229
where:
bonds (distance) C4'-P energy: -57.611
bonds (distance) P-C4' energy: -45.116
flat angles C4'-P-C4' energy: -49.457
flat angles P-C4'-P energy: -30.067
tors. eta vs tors. theta energy: -53.424
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1240.816214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.816214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.094099 (E_RNA)
where:
Base-Base interactions energy: -875.778
where: short stacking energy: -360.463
Base-Backbone interact. energy: -0.995
local terms energy: -365.321303
where:
bonds (distance) C4'-P energy: -69.479
bonds (distance) P-C4' energy: -69.376
flat angles C4'-P-C4' energy: -75.358
flat angles P-C4'-P energy: -52.791
tors. eta vs tors. theta energy: -98.317
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: 2, replica: 9
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1213.946614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.946614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.290096 (E_RNA)
where:
Base-Base interactions energy: -868.848
where: short stacking energy: -349.288
Base-Backbone interact. energy: 5.420
local terms energy: -350.862189
where:
bonds (distance) C4'-P energy: -71.615
bonds (distance) P-C4' energy: -59.395
flat angles C4'-P-C4' energy: -75.242
flat angles P-C4'-P energy: -54.394
tors. eta vs tors. theta energy: -90.216
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -1169.766042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.766042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.972542 (E_RNA)
where:
Base-Base interactions energy: -827.000
where: short stacking energy: -342.485
Base-Backbone interact. energy: -2.221
local terms energy: -340.751782
where:
bonds (distance) C4'-P energy: -60.926
bonds (distance) P-C4' energy: -61.453
flat angles C4'-P-C4' energy: -73.065
flat angles P-C4'-P energy: -50.988
tors. eta vs tors. theta energy: -94.320
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1077.302631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.302631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.502119 (E_RNA)
where:
Base-Base interactions energy: -746.647
where: short stacking energy: -323.100
Base-Backbone interact. energy: -0.533
local terms energy: -330.321858
where:
bonds (distance) C4'-P energy: -50.878
bonds (distance) P-C4' energy: -72.073
flat angles C4'-P-C4' energy: -68.244
flat angles P-C4'-P energy: -51.904
tors. eta vs tors. theta energy: -87.222
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1090.921851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.921851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.648581 (E_RNA)
where:
Base-Base interactions energy: -761.091
where: short stacking energy: -311.834
Base-Backbone interact. energy: 1.920
local terms energy: -332.476945
where:
bonds (distance) C4'-P energy: -64.362
bonds (distance) P-C4' energy: -63.154
flat angles C4'-P-C4' energy: -69.185
flat angles P-C4'-P energy: -50.636
tors. eta vs tors. theta energy: -85.140
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -948.902552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.902552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.930173 (E_RNA)
where:
Base-Base interactions energy: -638.871
where: short stacking energy: -274.911
Base-Backbone interact. energy: -1.154
local terms energy: -310.905386
where:
bonds (distance) C4'-P energy: -65.675
bonds (distance) P-C4' energy: -63.367
flat angles C4'-P-C4' energy: -66.037
flat angles P-C4'-P energy: -42.977
tors. eta vs tors. theta energy: -72.848
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -939.182435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.182435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.394569 (E_RNA)
where:
Base-Base interactions energy: -636.061
where: short stacking energy: -272.648
Base-Backbone interact. energy: 0.549
local terms energy: -306.277515
where:
bonds (distance) C4'-P energy: -51.651
bonds (distance) P-C4' energy: -64.384
flat angles C4'-P-C4' energy: -72.613
flat angles P-C4'-P energy: -47.431
tors. eta vs tors. theta energy: -70.199
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -891.568030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.568030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.016549 (E_RNA)
where:
Base-Base interactions energy: -609.348
where: short stacking energy: -249.912
Base-Backbone interact. energy: 1.269
local terms energy: -283.937466
where:
bonds (distance) C4'-P energy: -51.737
bonds (distance) P-C4' energy: -58.422
flat angles C4'-P-C4' energy: -68.846
flat angles P-C4'-P energy: -44.325
tors. eta vs tors. theta energy: -60.608
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -819.759929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.759929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.438706 (E_RNA)
where:
Base-Base interactions energy: -579.309
where: short stacking energy: -240.531
Base-Backbone interact. energy: -0.933
local terms energy: -241.197390
where:
bonds (distance) C4'-P energy: -52.726
bonds (distance) P-C4' energy: -48.356
flat angles C4'-P-C4' energy: -57.316
flat angles P-C4'-P energy: -38.262
tors. eta vs tors. theta energy: -44.537
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: 10, replica: 5
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -820.743856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.743856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.122820 (E_RNA)
where:
Base-Base interactions energy: -576.581
where: short stacking energy: -240.459
Base-Backbone interact. energy: -1.660
local terms energy: -246.882458
where:
bonds (distance) C4'-P energy: -46.001
bonds (distance) P-C4' energy: -56.001
flat angles C4'-P-C4' energy: -53.249
flat angles P-C4'-P energy: -35.726
tors. eta vs tors. theta energy: -55.905
Dist. restrs. and SS energy: 4.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1222.245127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.245127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.451609 (E_RNA)
where:
Base-Base interactions energy: -850.597
where: short stacking energy: -354.281
Base-Backbone interact. energy: 1.583
local terms energy: -373.438423
where:
bonds (distance) C4'-P energy: -66.029
bonds (distance) P-C4' energy: -73.579
flat angles C4'-P-C4' energy: -78.342
flat angles P-C4'-P energy: -60.127
tors. eta vs tors. theta energy: -95.362
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1204.277013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.277013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.861913 (E_RNA)
where:
Base-Base interactions energy: -856.433
where: short stacking energy: -347.712
Base-Backbone interact. energy: -2.530
local terms energy: -345.898793
where:
bonds (distance) C4'-P energy: -55.046
bonds (distance) P-C4' energy: -63.453
flat angles C4'-P-C4' energy: -83.235
flat angles P-C4'-P energy: -49.430
tors. eta vs tors. theta energy: -94.735
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1159.910222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.910222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.351129 (E_RNA)
where:
Base-Base interactions energy: -795.956
where: short stacking energy: -316.747
Base-Backbone interact. energy: 3.944
local terms energy: -368.339906
where:
bonds (distance) C4'-P energy: -73.078
bonds (distance) P-C4' energy: -67.842
flat angles C4'-P-C4' energy: -82.826
flat angles P-C4'-P energy: -50.092
tors. eta vs tors. theta energy: -94.502
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1079.178784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.178784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.209371 (E_RNA)
where:
Base-Base interactions energy: -751.301
where: short stacking energy: -318.655
Base-Backbone interact. energy: -1.120
local terms energy: -327.789250
where:
bonds (distance) C4'-P energy: -63.869
bonds (distance) P-C4' energy: -66.275
flat angles C4'-P-C4' energy: -68.733
flat angles P-C4'-P energy: -45.505
tors. eta vs tors. theta energy: -83.407
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -1057.895149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.895149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.150795 (E_RNA)
where:
Base-Base interactions energy: -738.505
where: short stacking energy: -288.969
Base-Backbone interact. energy: -1.704
local terms energy: -317.942287
where:
bonds (distance) C4'-P energy: -63.548
bonds (distance) P-C4' energy: -65.271
flat angles C4'-P-C4' energy: -72.409
flat angles P-C4'-P energy: -39.161
tors. eta vs tors. theta energy: -77.553
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -953.942508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.942508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.642951 (E_RNA)
where:
Base-Base interactions energy: -649.912
where: short stacking energy: -274.967
Base-Backbone interact. energy: -0.577
local terms energy: -304.154048
where:
bonds (distance) C4'-P energy: -56.099
bonds (distance) P-C4' energy: -61.547
flat angles C4'-P-C4' energy: -65.374
flat angles P-C4'-P energy: -47.156
tors. eta vs tors. theta energy: -73.977
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -931.368997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.368997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.994739 (E_RNA)
where:
Base-Base interactions energy: -637.958
where: short stacking energy: -272.029
Base-Backbone interact. energy: -0.890
local terms energy: -293.202417
where:
bonds (distance) C4'-P energy: -48.299
bonds (distance) P-C4' energy: -58.300
flat angles C4'-P-C4' energy: -72.157
flat angles P-C4'-P energy: -51.156
tors. eta vs tors. theta energy: -63.290
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -890.177415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.177415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.109079 (E_RNA)
where:
Base-Base interactions energy: -627.184
where: short stacking energy: -250.897
Base-Backbone interact. energy: 1.151
local terms energy: -265.075676
where:
bonds (distance) C4'-P energy: -43.839
bonds (distance) P-C4' energy: -63.749
flat angles C4'-P-C4' energy: -57.649
flat angles P-C4'-P energy: -38.000
tors. eta vs tors. theta energy: -61.838
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -830.985289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.985289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.536228 (E_RNA)
where:
Base-Base interactions energy: -575.909
where: short stacking energy: -233.621
Base-Backbone interact. energy: 3.082
local terms energy: -259.709328
where:
bonds (distance) C4'-P energy: -37.190
bonds (distance) P-C4' energy: -66.358
flat angles C4'-P-C4' energy: -68.292
flat angles P-C4'-P energy: -41.291
tors. eta vs tors. theta energy: -46.579
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: 10, replica: 5
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -835.886790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.886790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.729108 (E_RNA)
where:
Base-Base interactions energy: -581.809
where: short stacking energy: -242.972
Base-Backbone interact. energy: 4.806
local terms energy: -259.726171
where:
bonds (distance) C4'-P energy: -46.286
bonds (distance) P-C4' energy: -59.465
flat angles C4'-P-C4' energy: -44.537
flat angles P-C4'-P energy: -50.537
tors. eta vs tors. theta energy: -58.901
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1219.605029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.605029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.142648 (E_RNA)
where:
Base-Base interactions energy: -858.477
where: short stacking energy: -362.698
Base-Backbone interact. energy: 3.645
local terms energy: -365.310412
where:
bonds (distance) C4'-P energy: -71.313
bonds (distance) P-C4' energy: -67.133
flat angles C4'-P-C4' energy: -76.771
flat angles P-C4'-P energy: -49.891
tors. eta vs tors. theta energy: -100.203
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1195.909288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.909288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.057502 (E_RNA)
where:
Base-Base interactions energy: -841.049
where: short stacking energy: -343.068
Base-Backbone interact. energy: -4.020
local terms energy: -350.988626
where:
bonds (distance) C4'-P energy: -69.578
bonds (distance) P-C4' energy: -71.396
flat angles C4'-P-C4' energy: -63.126
flat angles P-C4'-P energy: -50.456
tors. eta vs tors. theta energy: -96.432
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1166.076619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.076619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.556947 (E_RNA)
where:
Base-Base interactions energy: -827.886
where: short stacking energy: -344.504
Base-Backbone interact. energy: -0.282
local terms energy: -338.389441
where:
bonds (distance) C4'-P energy: -57.289
bonds (distance) P-C4' energy: -66.969
flat angles C4'-P-C4' energy: -75.879
flat angles P-C4'-P energy: -49.535
tors. eta vs tors. theta energy: -88.717
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1065.121017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.121017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.015391 (E_RNA)
where:
Base-Base interactions energy: -746.107
where: short stacking energy: -312.230
Base-Backbone interact. energy: -2.127
local terms energy: -322.781625
where:
bonds (distance) C4'-P energy: -56.646
bonds (distance) P-C4' energy: -62.826
flat angles C4'-P-C4' energy: -78.395
flat angles P-C4'-P energy: -42.421
tors. eta vs tors. theta energy: -82.494
Dist. restrs. and SS energy: 5.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1043.261470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.261470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.009995 (E_RNA)
where:
Base-Base interactions energy: -717.451
where: short stacking energy: -293.434
Base-Backbone interact. energy: -1.626
local terms energy: -324.932433
where:
bonds (distance) C4'-P energy: -59.301
bonds (distance) P-C4' energy: -68.471
flat angles C4'-P-C4' energy: -73.116
flat angles P-C4'-P energy: -49.944
tors. eta vs tors. theta energy: -74.101
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -972.722720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.722720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.043465 (E_RNA)
where:
Base-Base interactions energy: -679.089
where: short stacking energy: -277.445
Base-Backbone interact. energy: -0.177
local terms energy: -294.899249
where:
bonds (distance) C4'-P energy: -51.554
bonds (distance) P-C4' energy: -63.760
flat angles C4'-P-C4' energy: -69.029
flat angles P-C4'-P energy: -44.106
tors. eta vs tors. theta energy: -66.451
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -926.395750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.395750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.840912 (E_RNA)
where:
Base-Base interactions energy: -645.603
where: short stacking energy: -259.657
Base-Backbone interact. energy: -0.765
local terms energy: -280.472078
where:
bonds (distance) C4'-P energy: -53.294
bonds (distance) P-C4' energy: -54.114
flat angles C4'-P-C4' energy: -68.551
flat angles P-C4'-P energy: -45.764
tors. eta vs tors. theta energy: -58.748
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -957.994659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.994659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.748738 (E_RNA)
where:
Base-Base interactions energy: -645.510
where: short stacking energy: -288.014
Base-Backbone interact. energy: -1.008
local terms energy: -312.585737
where:
bonds (distance) C4'-P energy: -65.022
bonds (distance) P-C4' energy: -71.168
flat angles C4'-P-C4' energy: -66.511
flat angles P-C4'-P energy: -37.138
tors. eta vs tors. theta energy: -72.747
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -809.558665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.558665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.583005 (E_RNA)
where:
Base-Base interactions energy: -550.378
where: short stacking energy: -225.293
Base-Backbone interact. energy: -1.294
local terms energy: -260.911168
where:
bonds (distance) C4'-P energy: -51.549
bonds (distance) P-C4' energy: -62.769
flat angles C4'-P-C4' energy: -68.371
flat angles P-C4'-P energy: -34.580
tors. eta vs tors. theta energy: -43.642
Dist. restrs. and SS energy: 3.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -800.913605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.913605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.386729 (E_RNA)
where:
Base-Base interactions energy: -559.543
where: short stacking energy: -220.318
Base-Backbone interact. energy: 0.524
local terms energy: -247.367715
where:
bonds (distance) C4'-P energy: -44.119
bonds (distance) P-C4' energy: -59.737
flat angles C4'-P-C4' energy: -47.780
flat angles P-C4'-P energy: -38.429
tors. eta vs tors. theta energy: -57.302
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: 1, replica: 9
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1226.526310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.526310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.673139 (E_RNA)
where:
Base-Base interactions energy: -880.676
where: short stacking energy: -352.246
Base-Backbone interact. energy: -1.110
local terms energy: -344.887070
where:
bonds (distance) C4'-P energy: -57.004
bonds (distance) P-C4' energy: -62.668
flat angles C4'-P-C4' energy: -80.279
flat angles P-C4'-P energy: -58.351
tors. eta vs tors. theta energy: -86.586
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1214.259117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.259117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.590370 (E_RNA)
where:
Base-Base interactions energy: -839.656
where: short stacking energy: -349.537
Base-Backbone interact. energy: -1.531
local terms energy: -373.403604
where:
bonds (distance) C4'-P energy: -67.328
bonds (distance) P-C4' energy: -75.929
flat angles C4'-P-C4' energy: -76.682
flat angles P-C4'-P energy: -57.964
tors. eta vs tors. theta energy: -95.501
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1165.229925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.229925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.459493 (E_RNA)
where:
Base-Base interactions energy: -809.647
where: short stacking energy: -329.420
Base-Backbone interact. energy: -2.309
local terms energy: -353.503935
where:
bonds (distance) C4'-P energy: -63.973
bonds (distance) P-C4' energy: -58.438
flat angles C4'-P-C4' energy: -75.345
flat angles P-C4'-P energy: -60.747
tors. eta vs tors. theta energy: -95.001
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1080.441072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.441072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.671289 (E_RNA)
where:
Base-Base interactions energy: -744.022
where: short stacking energy: -314.951
Base-Backbone interact. energy: -0.794
local terms energy: -338.855472
where:
bonds (distance) C4'-P energy: -61.849
bonds (distance) P-C4' energy: -63.923
flat angles C4'-P-C4' energy: -72.345
flat angles P-C4'-P energy: -59.000
tors. eta vs tors. theta energy: -81.739
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: 5, replica: 1
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -1002.285797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.285797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.143990 (E_RNA)
where:
Base-Base interactions energy: -695.853
where: short stacking energy: -293.679
Base-Backbone interact. energy: -0.329
local terms energy: -306.961582
where:
bonds (distance) C4'-P energy: -61.570
bonds (distance) P-C4' energy: -61.729
flat angles C4'-P-C4' energy: -64.617
flat angles P-C4'-P energy: -41.843
tors. eta vs tors. theta energy: -77.202
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -976.381263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.381263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.449788 (E_RNA)
where:
Base-Base interactions energy: -671.942
where: short stacking energy: -288.660
Base-Backbone interact. energy: -0.324
local terms energy: -305.183535
where:
bonds (distance) C4'-P energy: -55.240
bonds (distance) P-C4' energy: -58.876
flat angles C4'-P-C4' energy: -68.328
flat angles P-C4'-P energy: -49.394
tors. eta vs tors. theta energy: -73.345
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -921.710492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.710492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.300652 (E_RNA)
where:
Base-Base interactions energy: -618.900
where: short stacking energy: -250.760
Base-Backbone interact. energy: -1.716
local terms energy: -301.683888
where:
bonds (distance) C4'-P energy: -50.698
bonds (distance) P-C4' energy: -67.623
flat angles C4'-P-C4' energy: -72.199
flat angles P-C4'-P energy: -47.295
tors. eta vs tors. theta energy: -63.869
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -922.505264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.505264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.879871 (E_RNA)
where:
Base-Base interactions energy: -631.744
where: short stacking energy: -259.426
Base-Backbone interact. energy: -0.649
local terms energy: -291.486236
where:
bonds (distance) C4'-P energy: -60.615
bonds (distance) P-C4' energy: -56.923
flat angles C4'-P-C4' energy: -66.641
flat angles P-C4'-P energy: -45.854
tors. eta vs tors. theta energy: -61.455
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -832.599225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.599225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.332185 (E_RNA)
where:
Base-Base interactions energy: -570.022
where: short stacking energy: -229.713
Base-Backbone interact. energy: -2.583
local terms energy: -262.726736
where:
bonds (distance) C4'-P energy: -53.568
bonds (distance) P-C4' energy: -61.410
flat angles C4'-P-C4' energy: -59.909
flat angles P-C4'-P energy: -32.438
tors. eta vs tors. theta energy: -55.401
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: 10, replica: 5
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -794.750306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.750306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.298309 (E_RNA)
where:
Base-Base interactions energy: -559.663
where: short stacking energy: -226.331
Base-Backbone interact. energy: -0.475
local terms energy: -239.160347
where:
bonds (distance) C4'-P energy: -53.120
bonds (distance) P-C4' energy: -51.650
flat angles C4'-P-C4' energy: -58.545
flat angles P-C4'-P energy: -27.832
tors. eta vs tors. theta energy: -48.014
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1238.882287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.882287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.340718 (E_RNA)
where:
Base-Base interactions energy: -891.892
where: short stacking energy: -356.065
Base-Backbone interact. energy: -0.437
local terms energy: -347.012254
where:
bonds (distance) C4'-P energy: -56.885
bonds (distance) P-C4' energy: -74.246
flat angles C4'-P-C4' energy: -73.329
flat angles P-C4'-P energy: -51.091
tors. eta vs tors. theta energy: -91.461
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1188.414544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.414544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.875241 (E_RNA)
where:
Base-Base interactions energy: -824.513
where: short stacking energy: -339.767
Base-Backbone interact. energy: -0.881
local terms energy: -363.481396
where:
bonds (distance) C4'-P energy: -64.136
bonds (distance) P-C4' energy: -75.853
flat angles C4'-P-C4' energy: -70.105
flat angles P-C4'-P energy: -56.254
tors. eta vs tors. theta energy: -97.133
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -1177.463373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.463373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.031732 (E_RNA)
where:
Base-Base interactions energy: -838.733
where: short stacking energy: -319.794
Base-Backbone interact. energy: -1.621
local terms energy: -337.677097
where:
bonds (distance) C4'-P energy: -59.336
bonds (distance) P-C4' energy: -68.891
flat angles C4'-P-C4' energy: -71.846
flat angles P-C4'-P energy: -54.078
tors. eta vs tors. theta energy: -83.526
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1057.268365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.268365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.905024 (E_RNA)
where:
Base-Base interactions energy: -737.145
where: short stacking energy: -291.493
Base-Backbone interact. energy: -1.867
local terms energy: -318.982281
where:
bonds (distance) C4'-P energy: -59.181
bonds (distance) P-C4' energy: -70.578
flat angles C4'-P-C4' energy: -66.951
flat angles P-C4'-P energy: -38.335
tors. eta vs tors. theta energy: -83.938
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -1093.369936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.369936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.491033 (E_RNA)
where:
Base-Base interactions energy: -777.472
where: short stacking energy: -324.457
Base-Backbone interact. energy: -1.384
local terms energy: -317.634745
where:
bonds (distance) C4'-P energy: -61.481
bonds (distance) P-C4' energy: -52.431
flat angles C4'-P-C4' energy: -70.102
flat angles P-C4'-P energy: -50.529
tors. eta vs tors. theta energy: -83.091
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -981.391380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.391380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.399666 (E_RNA)
where:
Base-Base interactions energy: -675.213
where: short stacking energy: -278.348
Base-Backbone interact. energy: -0.924
local terms energy: -306.262001
where:
bonds (distance) C4'-P energy: -60.536
bonds (distance) P-C4' energy: -53.691
flat angles C4'-P-C4' energy: -69.708
flat angles P-C4'-P energy: -54.357
tors. eta vs tors. theta energy: -67.970
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: 7, replica: 2
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -942.078662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.078662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.007810 (E_RNA)
where:
Base-Base interactions energy: -655.924
where: short stacking energy: -254.118
Base-Backbone interact. energy: -1.673
local terms energy: -285.410746
where:
bonds (distance) C4'-P energy: -61.205
bonds (distance) P-C4' energy: -57.776
flat angles C4'-P-C4' energy: -58.423
flat angles P-C4'-P energy: -46.464
tors. eta vs tors. theta energy: -61.543
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: 8, replica: 6
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -913.930584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.930584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.838026 (E_RNA)
where:
Base-Base interactions energy: -636.413
where: short stacking energy: -270.350
Base-Backbone interact. energy: 1.410
local terms energy: -279.835570
where:
bonds (distance) C4'-P energy: -44.176
bonds (distance) P-C4' energy: -61.540
flat angles C4'-P-C4' energy: -58.756
flat angles P-C4'-P energy: -47.715
tors. eta vs tors. theta energy: -67.649
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -876.293014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.293014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.055751 (E_RNA)
where:
Base-Base interactions energy: -607.520
where: short stacking energy: -248.725
Base-Backbone interact. energy: -0.844
local terms energy: -269.691193
where:
bonds (distance) C4'-P energy: -48.026
bonds (distance) P-C4' energy: -57.234
flat angles C4'-P-C4' energy: -52.767
flat angles P-C4'-P energy: -46.256
tors. eta vs tors. theta energy: -65.407
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -785.466729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.466729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.793191 (E_RNA)
where:
Base-Base interactions energy: -560.539
where: short stacking energy: -218.865
Base-Backbone interact. energy: -0.089
local terms energy: -228.164406
where:
bonds (distance) C4'-P energy: -44.530
bonds (distance) P-C4' energy: -42.070
flat angles C4'-P-C4' energy: -58.753
flat angles P-C4'-P energy: -35.103
tors. eta vs tors. theta energy: -47.708
Dist. restrs. and SS energy: 3.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1197.373152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.373152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.757549 (E_RNA)
where:
Base-Base interactions energy: -856.698
where: short stacking energy: -336.892
Base-Backbone interact. energy: -1.020
local terms energy: -340.040097
where:
bonds (distance) C4'-P energy: -59.744
bonds (distance) P-C4' energy: -74.195
flat angles C4'-P-C4' energy: -69.141
flat angles P-C4'-P energy: -46.998
tors. eta vs tors. theta energy: -89.963
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1178.408613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.408613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.996431 (E_RNA)
where:
Base-Base interactions energy: -822.650
where: short stacking energy: -347.162
Base-Backbone interact. energy: 2.493
local terms energy: -358.839332
where:
bonds (distance) C4'-P energy: -73.950
bonds (distance) P-C4' energy: -59.140
flat angles C4'-P-C4' energy: -77.362
flat angles P-C4'-P energy: -51.576
tors. eta vs tors. theta energy: -96.811
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1175.749248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.749248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.525959 (E_RNA)
where:
Base-Base interactions energy: -837.945
where: short stacking energy: -326.726
Base-Backbone interact. energy: 0.728
local terms energy: -339.308789
where:
bonds (distance) C4'-P energy: -63.675
bonds (distance) P-C4' energy: -58.490
flat angles C4'-P-C4' energy: -78.283
flat angles P-C4'-P energy: -47.401
tors. eta vs tors. theta energy: -91.460
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -1063.144385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.144385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.596312 (E_RNA)
where:
Base-Base interactions energy: -752.931
where: short stacking energy: -312.921
Base-Backbone interact. energy: 2.618
local terms energy: -313.283858
where:
bonds (distance) C4'-P energy: -52.909
bonds (distance) P-C4' energy: -61.298
flat angles C4'-P-C4' energy: -69.276
flat angles P-C4'-P energy: -45.281
tors. eta vs tors. theta energy: -84.520
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -1092.099301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.099301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.667676 (E_RNA)
where:
Base-Base interactions energy: -768.854
where: short stacking energy: -324.001
Base-Backbone interact. energy: -0.401
local terms energy: -323.412886
where:
bonds (distance) C4'-P energy: -67.928
bonds (distance) P-C4' energy: -52.472
flat angles C4'-P-C4' energy: -70.779
flat angles P-C4'-P energy: -50.251
tors. eta vs tors. theta energy: -81.983
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -981.547444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.547444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.483874 (E_RNA)
where:
Base-Base interactions energy: -676.376
where: short stacking energy: -271.667
Base-Backbone interact. energy: -0.732
local terms energy: -305.375968
where:
bonds (distance) C4'-P energy: -57.992
bonds (distance) P-C4' energy: -64.708
flat angles C4'-P-C4' energy: -66.104
flat angles P-C4'-P energy: -42.927
tors. eta vs tors. theta energy: -73.644
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -927.945924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.945924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.874840 (E_RNA)
where:
Base-Base interactions energy: -638.722
where: short stacking energy: -268.339
Base-Backbone interact. energy: -0.484
local terms energy: -289.668432
where:
bonds (distance) C4'-P energy: -54.833
bonds (distance) P-C4' energy: -61.215
flat angles C4'-P-C4' energy: -73.126
flat angles P-C4'-P energy: -39.967
tors. eta vs tors. theta energy: -60.527
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: 8, replica: 2
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -925.789621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.789621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.111831 (E_RNA)
where:
Base-Base interactions energy: -672.539
where: short stacking energy: -266.670
Base-Backbone interact. energy: 3.897
local terms energy: -259.470595
where:
bonds (distance) C4'-P energy: -40.731
bonds (distance) P-C4' energy: -61.158
flat angles C4'-P-C4' energy: -49.777
flat angles P-C4'-P energy: -36.540
tors. eta vs tors. theta energy: -71.264
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -785.147068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.147068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.196561 (E_RNA)
where:
Base-Base interactions energy: -527.960
where: short stacking energy: -199.418
Base-Backbone interact. energy: 1.419
local terms energy: -261.655780
where:
bonds (distance) C4'-P energy: -45.422
bonds (distance) P-C4' energy: -57.326
flat angles C4'-P-C4' energy: -63.025
flat angles P-C4'-P energy: -47.429
tors. eta vs tors. theta energy: -48.454
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: 10, replica: 3
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -823.854700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.854700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.742252 (E_RNA)
where:
Base-Base interactions energy: -578.014
where: short stacking energy: -235.025
Base-Backbone interact. energy: -0.598
local terms energy: -246.130490
where:
bonds (distance) C4'-P energy: -61.107
bonds (distance) P-C4' energy: -49.613
flat angles C4'-P-C4' energy: -54.393
flat angles P-C4'-P energy: -30.252
tors. eta vs tors. theta energy: -50.765
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1230.772723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.772723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.225894 (E_RNA)
where:
Base-Base interactions energy: -872.003
where: short stacking energy: -357.260
Base-Backbone interact. energy: -0.919
local terms energy: -358.304081
where:
bonds (distance) C4'-P energy: -59.807
bonds (distance) P-C4' energy: -66.007
flat angles C4'-P-C4' energy: -81.995
flat angles P-C4'-P energy: -49.760
tors. eta vs tors. theta energy: -100.734
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1176.652828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.652828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.864238 (E_RNA)
where:
Base-Base interactions energy: -828.994
where: short stacking energy: -340.159
Base-Backbone interact. energy: -1.208
local terms energy: -346.662961
where:
bonds (distance) C4'-P energy: -72.759
bonds (distance) P-C4' energy: -52.960
flat angles C4'-P-C4' energy: -69.280
flat angles P-C4'-P energy: -53.705
tors. eta vs tors. theta energy: -97.959
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1165.245446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.245446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.617901 (E_RNA)
where:
Base-Base interactions energy: -829.867
where: short stacking energy: -327.795
Base-Backbone interact. energy: -1.206
local terms energy: -334.545234
where:
bonds (distance) C4'-P energy: -52.034
bonds (distance) P-C4' energy: -72.434
flat angles C4'-P-C4' energy: -75.663
flat angles P-C4'-P energy: -45.523
tors. eta vs tors. theta energy: -88.891
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1104.231337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.231337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.630359 (E_RNA)
where:
Base-Base interactions energy: -760.372
where: short stacking energy: -316.290
Base-Backbone interact. energy: 0.710
local terms energy: -345.969097
where:
bonds (distance) C4'-P energy: -61.961
bonds (distance) P-C4' energy: -65.968
flat angles C4'-P-C4' energy: -73.527
flat angles P-C4'-P energy: -53.420
tors. eta vs tors. theta energy: -91.092
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: 1
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1028.514835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.514835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.106994 (E_RNA)
where:
Base-Base interactions energy: -710.486
where: short stacking energy: -290.292
Base-Backbone interact. energy: -0.181
local terms energy: -318.440501
where:
bonds (distance) C4'-P energy: -63.547
bonds (distance) P-C4' energy: -60.368
flat angles C4'-P-C4' energy: -75.157
flat angles P-C4'-P energy: -43.993
tors. eta vs tors. theta energy: -75.375
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -957.213336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.213336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.049412 (E_RNA)
where:
Base-Base interactions energy: -658.261
where: short stacking energy: -264.161
Base-Backbone interact. energy: -0.838
local terms energy: -298.950964
where:
bonds (distance) C4'-P energy: -54.343
bonds (distance) P-C4' energy: -61.749
flat angles C4'-P-C4' energy: -69.458
flat angles P-C4'-P energy: -47.361
tors. eta vs tors. theta energy: -66.039
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -935.533506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.533506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.782658 (E_RNA)
where:
Base-Base interactions energy: -641.253
where: short stacking energy: -265.136
Base-Backbone interact. energy: -0.873
local terms energy: -294.655966
where:
bonds (distance) C4'-P energy: -62.291
bonds (distance) P-C4' energy: -62.448
flat angles C4'-P-C4' energy: -60.560
flat angles P-C4'-P energy: -45.404
tors. eta vs tors. theta energy: -63.954
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -926.647025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.647025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.881228 (E_RNA)
where:
Base-Base interactions energy: -633.681
where: short stacking energy: -250.688
Base-Backbone interact. energy: -1.892
local terms energy: -292.307620
where:
bonds (distance) C4'-P energy: -59.319
bonds (distance) P-C4' energy: -54.371
flat angles C4'-P-C4' energy: -67.044
flat angles P-C4'-P energy: -47.577
tors. eta vs tors. theta energy: -63.997
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -807.831718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.831718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.350660 (E_RNA)
where:
Base-Base interactions energy: -552.409
where: short stacking energy: -230.201
Base-Backbone interact. energy: 0.395
local terms energy: -259.337444
where:
bonds (distance) C4'-P energy: -57.315
bonds (distance) P-C4' energy: -59.746
flat angles C4'-P-C4' energy: -58.188
flat angles P-C4'-P energy: -38.949
tors. eta vs tors. theta energy: -45.140
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: 10, replica: 3
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -817.001260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.001260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.816891 (E_RNA)
where:
Base-Base interactions energy: -576.403
where: short stacking energy: -241.573
Base-Backbone interact. energy: -2.531
local terms energy: -239.882244
where:
bonds (distance) C4'-P energy: -42.113
bonds (distance) P-C4' energy: -53.505
flat angles C4'-P-C4' energy: -56.597
flat angles P-C4'-P energy: -41.763
tors. eta vs tors. theta energy: -45.904
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1209.728335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.728335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.922775 (E_RNA)
where:
Base-Base interactions energy: -856.451
where: short stacking energy: -354.407
Base-Backbone interact. energy: 4.827
local terms energy: -358.298713
where:
bonds (distance) C4'-P energy: -70.610
bonds (distance) P-C4' energy: -74.500
flat angles C4'-P-C4' energy: -65.542
flat angles P-C4'-P energy: -54.950
tors. eta vs tors. theta energy: -92.696
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1219.795528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.795528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.286055 (E_RNA)
where:
Base-Base interactions energy: -853.523
where: short stacking energy: -358.817
Base-Backbone interact. energy: -1.395
local terms energy: -365.368969
where:
bonds (distance) C4'-P energy: -67.322
bonds (distance) P-C4' energy: -63.616
flat angles C4'-P-C4' energy: -77.155
flat angles P-C4'-P energy: -59.299
tors. eta vs tors. theta energy: -97.977
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1146.951357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.951357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.447294 (E_RNA)
where:
Base-Base interactions energy: -808.484
where: short stacking energy: -344.545
Base-Backbone interact. energy: -1.542
local terms energy: -337.421105
where:
bonds (distance) C4'-P energy: -55.289
bonds (distance) P-C4' energy: -61.008
flat angles C4'-P-C4' energy: -74.510
flat angles P-C4'-P energy: -50.951
tors. eta vs tors. theta energy: -95.664
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1156.004450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.004450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.216390 (E_RNA)
where:
Base-Base interactions energy: -820.971
where: short stacking energy: -331.338
Base-Backbone interact. energy: -0.981
local terms energy: -334.264632
where:
bonds (distance) C4'-P energy: -61.379
bonds (distance) P-C4' energy: -68.143
flat angles C4'-P-C4' energy: -66.704
flat angles P-C4'-P energy: -44.376
tors. eta vs tors. theta energy: -93.662
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -1028.283269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.283269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.839368 (E_RNA)
where:
Base-Base interactions energy: -704.203
where: short stacking energy: -295.084
Base-Backbone interact. energy: -1.019
local terms energy: -323.616844
where:
bonds (distance) C4'-P energy: -57.799
bonds (distance) P-C4' energy: -59.501
flat angles C4'-P-C4' energy: -75.276
flat angles P-C4'-P energy: -54.190
tors. eta vs tors. theta energy: -76.851
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -952.761995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.761995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.304867 (E_RNA)
where:
Base-Base interactions energy: -645.313
where: short stacking energy: -271.593
Base-Backbone interact. energy: 0.267
local terms energy: -308.258411
where:
bonds (distance) C4'-P energy: -61.795
bonds (distance) P-C4' energy: -69.729
flat angles C4'-P-C4' energy: -66.245
flat angles P-C4'-P energy: -37.290
tors. eta vs tors. theta energy: -73.200
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -930.217977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.217977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.221098 (E_RNA)
where:
Base-Base interactions energy: -643.766
where: short stacking energy: -264.712
Base-Backbone interact. energy: -0.996
local terms energy: -286.459380
where:
bonds (distance) C4'-P energy: -60.056
bonds (distance) P-C4' energy: -55.413
flat angles C4'-P-C4' energy: -71.323
flat angles P-C4'-P energy: -39.555
tors. eta vs tors. theta energy: -60.113
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -919.605392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.605392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.999759 (E_RNA)
where:
Base-Base interactions energy: -629.833
where: short stacking energy: -273.235
Base-Backbone interact. energy: 0.155
local terms energy: -290.514320
where:
bonds (distance) C4'-P energy: -55.806
bonds (distance) P-C4' energy: -51.142
flat angles C4'-P-C4' energy: -64.075
flat angles P-C4'-P energy: -41.891
tors. eta vs tors. theta energy: -77.601
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -829.266215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.266215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.536534 (E_RNA)
where:
Base-Base interactions energy: -573.254
where: short stacking energy: -238.779
Base-Backbone interact. energy: -0.700
local terms energy: -261.583039
where:
bonds (distance) C4'-P energy: -52.728
bonds (distance) P-C4' energy: -58.428
flat angles C4'-P-C4' energy: -50.541
flat angles P-C4'-P energy: -45.935
tors. eta vs tors. theta energy: -53.951
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -784.407110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.407110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.137814 (E_RNA)
where:
Base-Base interactions energy: -536.853
where: short stacking energy: -225.500
Base-Backbone interact. energy: -0.842
local terms energy: -250.442681
where:
bonds (distance) C4'-P energy: -52.928
bonds (distance) P-C4' energy: -56.467
flat angles C4'-P-C4' energy: -65.859
flat angles P-C4'-P energy: -26.436
tors. eta vs tors. theta energy: -48.753
Dist. restrs. and SS energy: 3.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1201.546109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.546109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.938774 (E_RNA)
where:
Base-Base interactions energy: -834.712
where: short stacking energy: -347.961
Base-Backbone interact. energy: -0.347
local terms energy: -366.880038
where:
bonds (distance) C4'-P energy: -59.552
bonds (distance) P-C4' energy: -73.930
flat angles C4'-P-C4' energy: -83.368
flat angles P-C4'-P energy: -56.888
tors. eta vs tors. theta energy: -93.142
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1222.957894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.957894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.343713 (E_RNA)
where:
Base-Base interactions energy: -869.486
where: short stacking energy: -342.312
Base-Backbone interact. energy: -1.676
local terms energy: -352.181982
where:
bonds (distance) C4'-P energy: -51.264
bonds (distance) P-C4' energy: -69.440
flat angles C4'-P-C4' energy: -82.253
flat angles P-C4'-P energy: -51.331
tors. eta vs tors. theta energy: -97.894
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1146.235882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.235882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.564885 (E_RNA)
where:
Base-Base interactions energy: -806.101
where: short stacking energy: -338.734
Base-Backbone interact. energy: -0.363
local terms energy: -340.100731
where:
bonds (distance) C4'-P energy: -63.071
bonds (distance) P-C4' energy: -69.953
flat angles C4'-P-C4' energy: -71.582
flat angles P-C4'-P energy: -50.603
tors. eta vs tors. theta energy: -84.891
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1140.803172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.803172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.087139 (E_RNA)
where:
Base-Base interactions energy: -794.657
where: short stacking energy: -324.796
Base-Backbone interact. energy: -0.688
local terms energy: -345.742312
where:
bonds (distance) C4'-P energy: -53.760
bonds (distance) P-C4' energy: -63.230
flat angles C4'-P-C4' energy: -83.059
flat angles P-C4'-P energy: -53.376
tors. eta vs tors. theta energy: -92.317
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -989.089238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.089238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.027402 (E_RNA)
where:
Base-Base interactions energy: -660.905
where: short stacking energy: -301.289
Base-Backbone interact. energy: -0.670
local terms energy: -328.452557
where:
bonds (distance) C4'-P energy: -63.456
bonds (distance) P-C4' energy: -66.082
flat angles C4'-P-C4' energy: -69.526
flat angles P-C4'-P energy: -49.649
tors. eta vs tors. theta energy: -79.739
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -973.409601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.409601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.402042 (E_RNA)
where:
Base-Base interactions energy: -669.188
where: short stacking energy: -276.650
Base-Backbone interact. energy: -1.156
local terms energy: -304.057537
where:
bonds (distance) C4'-P energy: -71.855
bonds (distance) P-C4' energy: -51.459
flat angles C4'-P-C4' energy: -58.007
flat angles P-C4'-P energy: -40.386
tors. eta vs tors. theta energy: -82.349
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -924.381861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.381861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.770588 (E_RNA)
where:
Base-Base interactions energy: -635.319
where: short stacking energy: -264.164
Base-Backbone interact. energy: -1.125
local terms energy: -288.325910
where:
bonds (distance) C4'-P energy: -49.155
bonds (distance) P-C4' energy: -53.861
flat angles C4'-P-C4' energy: -65.534
flat angles P-C4'-P energy: -46.227
tors. eta vs tors. theta energy: -73.550
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -908.485815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.485815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.269957 (E_RNA)
where:
Base-Base interactions energy: -627.367
where: short stacking energy: -262.772
Base-Backbone interact. energy: -0.403
local terms energy: -281.499712
where:
bonds (distance) C4'-P energy: -61.682
bonds (distance) P-C4' energy: -49.812
flat angles C4'-P-C4' energy: -70.956
flat angles P-C4'-P energy: -35.313
tors. eta vs tors. theta energy: -63.737
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -830.033384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.033384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.289165 (E_RNA)
where:
Base-Base interactions energy: -568.972
where: short stacking energy: -227.495
Base-Backbone interact. energy: 0.218
local terms energy: -262.536070
where:
bonds (distance) C4'-P energy: -61.679
bonds (distance) P-C4' energy: -44.119
flat angles C4'-P-C4' energy: -66.130
flat angles P-C4'-P energy: -41.699
tors. eta vs tors. theta energy: -48.909
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: 10, replica: 5
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -771.842350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.842350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.682005 (E_RNA)
where:
Base-Base interactions energy: -534.062
where: short stacking energy: -216.294
Base-Backbone interact. energy: -0.091
local terms energy: -240.528730
where:
bonds (distance) C4'-P energy: -40.278
bonds (distance) P-C4' energy: -66.652
flat angles C4'-P-C4' energy: -56.899
flat angles P-C4'-P energy: -27.730
tors. eta vs tors. theta energy: -48.969
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: 1, replica: 9
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1236.236283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.236283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.680930 (E_RNA)
where:
Base-Base interactions energy: -861.159
where: short stacking energy: -352.457
Base-Backbone interact. energy: -1.344
local terms energy: -375.177360
where:
bonds (distance) C4'-P energy: -68.027
bonds (distance) P-C4' energy: -76.561
flat angles C4'-P-C4' energy: -77.250
flat angles P-C4'-P energy: -58.413
tors. eta vs tors. theta energy: -94.927
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1198.786006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.786006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.159390 (E_RNA)
where:
Base-Base interactions energy: -832.993
where: short stacking energy: -341.324
Base-Backbone interact. energy: 1.430
local terms energy: -367.596229
where:
bonds (distance) C4'-P energy: -65.783
bonds (distance) P-C4' energy: -68.204
flat angles C4'-P-C4' energy: -75.566
flat angles P-C4'-P energy: -57.679
tors. eta vs tors. theta energy: -100.364
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -1154.237309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.237309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.159397 (E_RNA)
where:
Base-Base interactions energy: -817.847
where: short stacking energy: -342.297
Base-Backbone interact. energy: -0.657
local terms energy: -336.655947
where:
bonds (distance) C4'-P energy: -70.722
bonds (distance) P-C4' energy: -61.774
flat angles C4'-P-C4' energy: -65.867
flat angles P-C4'-P energy: -47.444
tors. eta vs tors. theta energy: -90.849
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -1137.230327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.230327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.991169 (E_RNA)
where:
Base-Base interactions energy: -811.048
where: short stacking energy: -329.419
Base-Backbone interact. energy: 1.512
local terms energy: -328.454990
where:
bonds (distance) C4'-P energy: -58.917
bonds (distance) P-C4' energy: -62.211
flat angles C4'-P-C4' energy: -70.346
flat angles P-C4'-P energy: -47.305
tors. eta vs tors. theta energy: -89.677
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1012.168879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.168879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.851479 (E_RNA)
where:
Base-Base interactions energy: -672.424
where: short stacking energy: -299.122
Base-Backbone interact. energy: -3.359
local terms energy: -337.068744
where:
bonds (distance) C4'-P energy: -65.741
bonds (distance) P-C4' energy: -60.504
flat angles C4'-P-C4' energy: -73.075
flat angles P-C4'-P energy: -55.008
tors. eta vs tors. theta energy: -82.741
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -986.902203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.902203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.424433 (E_RNA)
where:
Base-Base interactions energy: -678.969
where: short stacking energy: -301.806
Base-Backbone interact. energy: 4.665
local terms energy: -313.120099
where:
bonds (distance) C4'-P energy: -64.373
bonds (distance) P-C4' energy: -55.923
flat angles C4'-P-C4' energy: -77.675
flat angles P-C4'-P energy: -36.349
tors. eta vs tors. theta energy: -78.800
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -928.624018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.624018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.456527 (E_RNA)
where:
Base-Base interactions energy: -660.335
where: short stacking energy: -292.851
Base-Backbone interact. energy: -0.194
local terms energy: -268.927143
where:
bonds (distance) C4'-P energy: -43.492
bonds (distance) P-C4' energy: -56.321
flat angles C4'-P-C4' energy: -55.090
flat angles P-C4'-P energy: -34.689
tors. eta vs tors. theta energy: -79.335
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -896.049480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.049480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.118405 (E_RNA)
where:
Base-Base interactions energy: -623.984
where: short stacking energy: -251.454
Base-Backbone interact. energy: -1.245
local terms energy: -271.889407
where:
bonds (distance) C4'-P energy: -44.733
bonds (distance) P-C4' energy: -55.792
flat angles C4'-P-C4' energy: -57.869
flat angles P-C4'-P energy: -54.080
tors. eta vs tors. theta energy: -59.415
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -835.877760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.877760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.070256 (E_RNA)
where:
Base-Base interactions energy: -594.387
where: short stacking energy: -245.479
Base-Backbone interact. energy: -1.555
local terms energy: -242.128549
where:
bonds (distance) C4'-P energy: -44.812
bonds (distance) P-C4' energy: -69.363
flat angles C4'-P-C4' energy: -39.288
flat angles P-C4'-P energy: -34.249
tors. eta vs tors. theta energy: -54.418
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -738.138042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.138042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.825140 (E_RNA)
where:
Base-Base interactions energy: -515.208
where: short stacking energy: -211.186
Base-Backbone interact. energy: -2.645
local terms energy: -223.972014
where:
bonds (distance) C4'-P energy: -42.634
bonds (distance) P-C4' energy: -53.031
flat angles C4'-P-C4' energy: -57.469
flat angles P-C4'-P energy: -31.366
tors. eta vs tors. theta energy: -39.473
Dist. restrs. and SS energy: 3.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1247.873731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.873731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.062890 (E_RNA)
where:
Base-Base interactions energy: -871.829
where: short stacking energy: -367.353
Base-Backbone interact. energy: -2.255
local terms energy: -373.979419
where:
bonds (distance) C4'-P energy: -63.081
bonds (distance) P-C4' energy: -70.519
flat angles C4'-P-C4' energy: -80.063
flat angles P-C4'-P energy: -55.776
tors. eta vs tors. theta energy: -104.540
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1187.654028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.654028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.980547 (E_RNA)
where:
Base-Base interactions energy: -824.174
where: short stacking energy: -344.007
Base-Backbone interact. energy: -0.944
local terms energy: -362.861665
where:
bonds (distance) C4'-P energy: -60.006
bonds (distance) P-C4' energy: -72.177
flat angles C4'-P-C4' energy: -79.802
flat angles P-C4'-P energy: -55.741
tors. eta vs tors. theta energy: -95.136
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1152.002332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.002332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.309805 (E_RNA)
where:
Base-Base interactions energy: -818.468
where: short stacking energy: -344.963
Base-Backbone interact. energy: -0.280
local terms energy: -334.561439
where:
bonds (distance) C4'-P energy: -58.200
bonds (distance) P-C4' energy: -63.834
flat angles C4'-P-C4' energy: -68.320
flat angles P-C4'-P energy: -47.111
tors. eta vs tors. theta energy: -97.097
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1146.568709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.568709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.607176 (E_RNA)
where:
Base-Base interactions energy: -817.567
where: short stacking energy: -324.652
Base-Backbone interact. energy: 0.774
local terms energy: -330.814143
where:
bonds (distance) C4'-P energy: -54.953
bonds (distance) P-C4' energy: -63.680
flat angles C4'-P-C4' energy: -65.296
flat angles P-C4'-P energy: -54.881
tors. eta vs tors. theta energy: -92.005
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -976.830165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.830165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.184145 (E_RNA)
where:
Base-Base interactions energy: -668.365
where: short stacking energy: -292.965
Base-Backbone interact. energy: -1.162
local terms energy: -307.657274
where:
bonds (distance) C4'-P energy: -46.722
bonds (distance) P-C4' energy: -64.634
flat angles C4'-P-C4' energy: -74.599
flat angles P-C4'-P energy: -51.753
tors. eta vs tors. theta energy: -69.949
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -971.838441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.838441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.477217 (E_RNA)
where:
Base-Base interactions energy: -669.061
where: short stacking energy: -302.909
Base-Backbone interact. energy: -1.448
local terms energy: -301.968257
where:
bonds (distance) C4'-P energy: -57.185
bonds (distance) P-C4' energy: -56.208
flat angles C4'-P-C4' energy: -63.724
flat angles P-C4'-P energy: -39.364
tors. eta vs tors. theta energy: -85.487
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -925.794279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.794279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.453291 (E_RNA)
where:
Base-Base interactions energy: -647.761
where: short stacking energy: -271.180
Base-Backbone interact. energy: -0.310
local terms energy: -278.382617
where:
bonds (distance) C4'-P energy: -64.124
bonds (distance) P-C4' energy: -52.001
flat angles C4'-P-C4' energy: -63.307
flat angles P-C4'-P energy: -35.236
tors. eta vs tors. theta energy: -63.715
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -900.999016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.999016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.770602 (E_RNA)
where:
Base-Base interactions energy: -627.525
where: short stacking energy: -257.525
Base-Backbone interact. energy: -0.050
local terms energy: -275.195271
where:
bonds (distance) C4'-P energy: -50.659
bonds (distance) P-C4' energy: -52.549
flat angles C4'-P-C4' energy: -67.674
flat angles P-C4'-P energy: -41.202
tors. eta vs tors. theta energy: -63.111
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -866.707067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.707067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.841863 (E_RNA)
where:
Base-Base interactions energy: -589.154
where: short stacking energy: -250.226
Base-Backbone interact. energy: 0.355
local terms energy: -279.042837
where:
bonds (distance) C4'-P energy: -53.104
bonds (distance) P-C4' energy: -60.731
flat angles C4'-P-C4' energy: -58.192
flat angles P-C4'-P energy: -44.653
tors. eta vs tors. theta energy: -62.363
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -749.720438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.720438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.970408 (E_RNA)
where:
Base-Base interactions energy: -512.145
where: short stacking energy: -219.515
Base-Backbone interact. energy: 0.378
local terms energy: -247.203448
where:
bonds (distance) C4'-P energy: -50.374
bonds (distance) P-C4' energy: -58.609
flat angles C4'-P-C4' energy: -58.321
flat angles P-C4'-P energy: -31.315
tors. eta vs tors. theta energy: -48.584
Dist. restrs. and SS energy: 9.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1234.650302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.650302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.022253 (E_RNA)
where:
Base-Base interactions energy: -873.659
where: short stacking energy: -377.810
Base-Backbone interact. energy: -1.783
local terms energy: -359.580505
where:
bonds (distance) C4'-P energy: -68.113
bonds (distance) P-C4' energy: -59.496
flat angles C4'-P-C4' energy: -72.639
flat angles P-C4'-P energy: -53.433
tors. eta vs tors. theta energy: -105.899
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1182.813982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.813982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.969317 (E_RNA)
where:
Base-Base interactions energy: -822.170
where: short stacking energy: -322.738
Base-Backbone interact. energy: 1.905
local terms energy: -362.704353
where:
bonds (distance) C4'-P energy: -65.496
bonds (distance) P-C4' energy: -72.830
flat angles C4'-P-C4' energy: -78.767
flat angles P-C4'-P energy: -52.414
tors. eta vs tors. theta energy: -93.197
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1192.878016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.878016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.098046 (E_RNA)
where:
Base-Base interactions energy: -833.724
where: short stacking energy: -343.704
Base-Backbone interact. energy: -0.373
local terms energy: -359.000925
where:
bonds (distance) C4'-P energy: -68.162
bonds (distance) P-C4' energy: -65.086
flat angles C4'-P-C4' energy: -79.258
flat angles P-C4'-P energy: -42.708
tors. eta vs tors. theta energy: -103.787
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1102.647293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.647293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.161155 (E_RNA)
where:
Base-Base interactions energy: -770.965
where: short stacking energy: -326.870
Base-Backbone interact. energy: 2.038
local terms energy: -334.234374
where:
bonds (distance) C4'-P energy: -63.396
bonds (distance) P-C4' energy: -66.738
flat angles C4'-P-C4' energy: -62.772
flat angles P-C4'-P energy: -52.367
tors. eta vs tors. theta energy: -88.961
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -985.423863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.423863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.216836 (E_RNA)
where:
Base-Base interactions energy: -653.889
where: short stacking energy: -292.807
Base-Backbone interact. energy: -1.016
local terms energy: -331.312251
where:
bonds (distance) C4'-P energy: -67.475
bonds (distance) P-C4' energy: -71.906
flat angles C4'-P-C4' energy: -66.278
flat angles P-C4'-P energy: -48.957
tors. eta vs tors. theta energy: -76.695
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -967.501343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.501343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.811207 (E_RNA)
where:
Base-Base interactions energy: -654.724
where: short stacking energy: -278.008
Base-Backbone interact. energy: -0.671
local terms energy: -312.416300
where:
bonds (distance) C4'-P energy: -71.363
bonds (distance) P-C4' energy: -65.801
flat angles C4'-P-C4' energy: -65.311
flat angles P-C4'-P energy: -38.692
tors. eta vs tors. theta energy: -71.249
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -902.848754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.848754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.267980 (E_RNA)
where:
Base-Base interactions energy: -630.648
where: short stacking energy: -265.780
Base-Backbone interact. energy: 2.686
local terms energy: -275.305732
where:
bonds (distance) C4'-P energy: -49.937
bonds (distance) P-C4' energy: -55.560
flat angles C4'-P-C4' energy: -65.485
flat angles P-C4'-P energy: -39.018
tors. eta vs tors. theta energy: -65.306
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -906.757344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.757344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.481115 (E_RNA)
where:
Base-Base interactions energy: -626.107
where: short stacking energy: -266.261
Base-Backbone interact. energy: -0.733
local terms energy: -281.521900
where:
bonds (distance) C4'-P energy: -43.961
bonds (distance) P-C4' energy: -66.536
flat angles C4'-P-C4' energy: -63.953
flat angles P-C4'-P energy: -43.060
tors. eta vs tors. theta energy: -64.012
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -845.373722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.373722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.968622 (E_RNA)
where:
Base-Base interactions energy: -569.374
where: short stacking energy: -242.395
Base-Backbone interact. energy: 0.956
local terms energy: -279.550086
where:
bonds (distance) C4'-P energy: -39.538
bonds (distance) P-C4' energy: -70.052
flat angles C4'-P-C4' energy: -70.420
flat angles P-C4'-P energy: -41.491
tors. eta vs tors. theta energy: -58.050
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -754.980009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.980009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.474983 (E_RNA)
where:
Base-Base interactions energy: -529.057
where: short stacking energy: -218.541
Base-Backbone interact. energy: -2.153
local terms energy: -228.264614
where:
bonds (distance) C4'-P energy: -55.525
bonds (distance) P-C4' energy: -52.252
flat angles C4'-P-C4' energy: -53.436
flat angles P-C4'-P energy: -28.966
tors. eta vs tors. theta energy: -38.086
Dist. restrs. and SS energy: 4.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1237.527818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.527818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.020310 (E_RNA)
where:
Base-Base interactions energy: -870.482
where: short stacking energy: -364.774
Base-Backbone interact. energy: -0.368
local terms energy: -367.169575
where:
bonds (distance) C4'-P energy: -67.779
bonds (distance) P-C4' energy: -66.021
flat angles C4'-P-C4' energy: -78.331
flat angles P-C4'-P energy: -54.387
tors. eta vs tors. theta energy: -100.651
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1197.826260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.826260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.250966 (E_RNA)
where:
Base-Base interactions energy: -846.855
where: short stacking energy: -374.764
Base-Backbone interact. energy: -1.142
local terms energy: -350.253429
where:
bonds (distance) C4'-P energy: -60.347
bonds (distance) P-C4' energy: -63.513
flat angles C4'-P-C4' energy: -68.324
flat angles P-C4'-P energy: -52.579
tors. eta vs tors. theta energy: -105.490
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1163.548384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.548384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.961744 (E_RNA)
where:
Base-Base interactions energy: -826.634
where: short stacking energy: -338.738
Base-Backbone interact. energy: 2.455
local terms energy: -339.782871
where:
bonds (distance) C4'-P energy: -61.630
bonds (distance) P-C4' energy: -70.018
flat angles C4'-P-C4' energy: -73.350
flat angles P-C4'-P energy: -43.243
tors. eta vs tors. theta energy: -91.541
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -1096.902769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.902769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.731489 (E_RNA)
where:
Base-Base interactions energy: -782.329
where: short stacking energy: -314.216
Base-Backbone interact. energy: -1.923
local terms energy: -313.479753
where:
bonds (distance) C4'-P energy: -49.219
bonds (distance) P-C4' energy: -71.668
flat angles C4'-P-C4' energy: -70.198
flat angles P-C4'-P energy: -41.306
tors. eta vs tors. theta energy: -81.089
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -990.946049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.946049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.906959 (E_RNA)
where:
Base-Base interactions energy: -683.982
where: short stacking energy: -292.906
Base-Backbone interact. energy: -0.385
local terms energy: -307.539617
where:
bonds (distance) C4'-P energy: -55.719
bonds (distance) P-C4' energy: -53.446
flat angles C4'-P-C4' energy: -71.433
flat angles P-C4'-P energy: -53.958
tors. eta vs tors. theta energy: -72.983
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -949.641921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.641921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.981939 (E_RNA)
where:
Base-Base interactions energy: -648.145
where: short stacking energy: -284.413
Base-Backbone interact. energy: 1.489
local terms energy: -303.325682
where:
bonds (distance) C4'-P energy: -57.330
bonds (distance) P-C4' energy: -61.227
flat angles C4'-P-C4' energy: -71.240
flat angles P-C4'-P energy: -43.458
tors. eta vs tors. theta energy: -70.070
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -913.191106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.191106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.799732 (E_RNA)
where:
Base-Base interactions energy: -626.857
where: short stacking energy: -232.788
Base-Backbone interact. energy: -0.938
local terms energy: -286.004965
where:
bonds (distance) C4'-P energy: -61.502
bonds (distance) P-C4' energy: -57.730
flat angles C4'-P-C4' energy: -56.742
flat angles P-C4'-P energy: -47.493
tors. eta vs tors. theta energy: -62.539
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -896.930447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.930447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.837865 (E_RNA)
where:
Base-Base interactions energy: -626.464
where: short stacking energy: -239.242
Base-Backbone interact. energy: -0.432
local terms energy: -271.942439
where:
bonds (distance) C4'-P energy: -46.208
bonds (distance) P-C4' energy: -60.470
flat angles C4'-P-C4' energy: -60.883
flat angles P-C4'-P energy: -42.890
tors. eta vs tors. theta energy: -61.491
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -840.320873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.320873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.260807 (E_RNA)
where:
Base-Base interactions energy: -591.361
where: short stacking energy: -254.032
Base-Backbone interact. energy: -1.091
local terms energy: -249.808659
where:
bonds (distance) C4'-P energy: -62.202
bonds (distance) P-C4' energy: -54.925
flat angles C4'-P-C4' energy: -63.323
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: -53.005
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: 10, replica: 5
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -773.135099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.135099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.339912 (E_RNA)
where:
Base-Base interactions energy: -539.480
where: short stacking energy: -216.293
Base-Backbone interact. energy: -0.735
local terms energy: -236.125054
where:
bonds (distance) C4'-P energy: -42.721
bonds (distance) P-C4' energy: -60.007
flat angles C4'-P-C4' energy: -52.566
flat angles P-C4'-P energy: -34.299
tors. eta vs tors. theta energy: -46.532
Dist. restrs. and SS energy: 3.205 (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: 10
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1229.143640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.143640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.999228 (E_RNA)
where:
Base-Base interactions energy: -872.221
where: short stacking energy: -351.729
Base-Backbone interact. energy: -0.951
local terms energy: -356.827943
where:
bonds (distance) C4'-P energy: -67.912
bonds (distance) P-C4' energy: -66.461
flat angles C4'-P-C4' energy: -77.735
flat angles P-C4'-P energy: -47.232
tors. eta vs tors. theta energy: -97.488
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1216.998376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.998376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.745496 (E_RNA)
where:
Base-Base interactions energy: -854.291
where: short stacking energy: -356.645
Base-Backbone interact. energy: -1.609
local terms energy: -361.844814
where:
bonds (distance) C4'-P energy: -69.632
bonds (distance) P-C4' energy: -70.252
flat angles C4'-P-C4' energy: -77.992
flat angles P-C4'-P energy: -45.024
tors. eta vs tors. theta energy: -98.945
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -1120.905570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.905570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.649103 (E_RNA)
where:
Base-Base interactions energy: -785.811
where: short stacking energy: -319.203
Base-Backbone interact. energy: 0.445
local terms energy: -336.283186
where:
bonds (distance) C4'-P energy: -66.269
bonds (distance) P-C4' energy: -61.114
flat angles C4'-P-C4' energy: -73.173
flat angles P-C4'-P energy: -50.933
tors. eta vs tors. theta energy: -84.795
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -1123.354546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.354546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.665401 (E_RNA)
where:
Base-Base interactions energy: -789.479
where: short stacking energy: -312.747
Base-Backbone interact. energy: -1.682
local terms energy: -334.112979
where:
bonds (distance) C4'-P energy: -67.782
bonds (distance) P-C4' energy: -68.959
flat angles C4'-P-C4' energy: -58.531
flat angles P-C4'-P energy: -48.944
tors. eta vs tors. theta energy: -89.896
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -990.940059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.940059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.477430 (E_RNA)
where:
Base-Base interactions energy: -684.946
where: short stacking energy: -304.527
Base-Backbone interact. energy: -0.302
local terms energy: -306.230066
where:
bonds (distance) C4'-P energy: -46.419
bonds (distance) P-C4' energy: -57.055
flat angles C4'-P-C4' energy: -71.026
flat angles P-C4'-P energy: -50.072
tors. eta vs tors. theta energy: -81.660
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -942.964800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.964800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.673826 (E_RNA)
where:
Base-Base interactions energy: -638.851
where: short stacking energy: -294.414
Base-Backbone interact. energy: -0.913
local terms energy: -303.910555
where:
bonds (distance) C4'-P energy: -54.649
bonds (distance) P-C4' energy: -64.844
flat angles C4'-P-C4' energy: -65.659
flat angles P-C4'-P energy: -43.326
tors. eta vs tors. theta energy: -75.433
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -916.832119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.832119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.730564 (E_RNA)
where:
Base-Base interactions energy: -615.314
where: short stacking energy: -252.215
Base-Backbone interact. energy: -0.874
local terms energy: -301.542513
where:
bonds (distance) C4'-P energy: -64.877
bonds (distance) P-C4' energy: -63.551
flat angles C4'-P-C4' energy: -68.451
flat angles P-C4'-P energy: -44.325
tors. eta vs tors. theta energy: -60.339
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -905.538003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.538003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.290821 (E_RNA)
where:
Base-Base interactions energy: -656.357
where: short stacking energy: -279.036
Base-Backbone interact. energy: -0.945
local terms energy: -248.988521
where:
bonds (distance) C4'-P energy: -46.483
bonds (distance) P-C4' energy: -57.352
flat angles C4'-P-C4' energy: -48.238
flat angles P-C4'-P energy: -26.830
tors. eta vs tors. theta energy: -70.085
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -837.408251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.408251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.752693 (E_RNA)
where:
Base-Base interactions energy: -600.749
where: short stacking energy: -248.245
Base-Backbone interact. energy: 5.260
local terms energy: -243.263176
where:
bonds (distance) C4'-P energy: -41.157
bonds (distance) P-C4' energy: -61.993
flat angles C4'-P-C4' energy: -50.215
flat angles P-C4'-P energy: -35.283
tors. eta vs tors. theta energy: -54.614
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: 10, replica: 5
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -760.914166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.914166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.434040 (E_RNA)
where:
Base-Base interactions energy: -536.987
where: short stacking energy: -220.550
Base-Backbone interact. energy: -0.093
local terms energy: -234.354052
where:
bonds (distance) C4'-P energy: -50.107
bonds (distance) P-C4' energy: -41.095
flat angles C4'-P-C4' energy: -51.435
flat angles P-C4'-P energy: -41.485
tors. eta vs tors. theta energy: -50.232
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: 1, replica: 10
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1238.012244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.012244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.706462 (E_RNA)
where:
Base-Base interactions energy: -853.389
where: short stacking energy: -360.375
Base-Backbone interact. energy: -1.622
local terms energy: -383.695527
where:
bonds (distance) C4'-P energy: -75.379
bonds (distance) P-C4' energy: -67.369
flat angles C4'-P-C4' energy: -81.053
flat angles P-C4'-P energy: -51.279
tors. eta vs tors. theta energy: -108.617
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1212.132942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.132942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.882626 (E_RNA)
where:
Base-Base interactions energy: -865.731
where: short stacking energy: -357.128
Base-Backbone interact. energy: -1.184
local terms energy: -345.968439
where:
bonds (distance) C4'-P energy: -54.164
bonds (distance) P-C4' energy: -69.434
flat angles C4'-P-C4' energy: -73.562
flat angles P-C4'-P energy: -50.445
tors. eta vs tors. theta energy: -98.363
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: 3, replica: 7
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1146.026108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.026108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.635255 (E_RNA)
where:
Base-Base interactions energy: -821.282
where: short stacking energy: -326.318
Base-Backbone interact. energy: -1.372
local terms energy: -325.981829
where:
bonds (distance) C4'-P energy: -49.500
bonds (distance) P-C4' energy: -72.097
flat angles C4'-P-C4' energy: -73.646
flat angles P-C4'-P energy: -44.046
tors. eta vs tors. theta energy: -86.692
Dist. restrs. and SS energy: 2.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -1150.771780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.771780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.773832 (E_RNA)
where:
Base-Base interactions energy: -802.229
where: short stacking energy: -321.987
Base-Backbone interact. energy: -1.313
local terms energy: -348.231393
where:
bonds (distance) C4'-P energy: -71.595
bonds (distance) P-C4' energy: -63.928
flat angles C4'-P-C4' energy: -74.386
flat angles P-C4'-P energy: -51.126
tors. eta vs tors. theta energy: -87.196
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: 6
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -977.307146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.307146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.426464 (E_RNA)
where:
Base-Base interactions energy: -679.002
where: short stacking energy: -297.431
Base-Backbone interact. energy: -0.470
local terms energy: -299.953915
where:
bonds (distance) C4'-P energy: -38.339
bonds (distance) P-C4' energy: -68.202
flat angles C4'-P-C4' energy: -69.650
flat angles P-C4'-P energy: -47.833
tors. eta vs tors. theta energy: -75.930
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -939.126838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.126838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.665244 (E_RNA)
where:
Base-Base interactions energy: -656.738
where: short stacking energy: -275.185
Base-Backbone interact. energy: -0.052
local terms energy: -282.875059
where:
bonds (distance) C4'-P energy: -57.027
bonds (distance) P-C4' energy: -69.497
flat angles C4'-P-C4' energy: -58.131
flat angles P-C4'-P energy: -32.134
tors. eta vs tors. theta energy: -66.085
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -929.867942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.715996 (E_RNA)
where:
Base-Base interactions energy: -629.901
where: short stacking energy: -255.249
Base-Backbone interact. energy: -1.380
local terms energy: -299.435617
where:
bonds (distance) C4'-P energy: -64.093
bonds (distance) P-C4' energy: -62.785
flat angles C4'-P-C4' energy: -62.694
flat angles P-C4'-P energy: -46.257
tors. eta vs tors. theta energy: -63.607
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -886.633096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.633096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.765286 (E_RNA)
where:
Base-Base interactions energy: -625.621
where: short stacking energy: -273.515
Base-Backbone interact. energy: 0.325
local terms energy: -262.468881
where:
bonds (distance) C4'-P energy: -49.562
bonds (distance) P-C4' energy: -51.702
flat angles C4'-P-C4' energy: -50.714
flat angles P-C4'-P energy: -35.912
tors. eta vs tors. theta energy: -74.578
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -851.969669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.969669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.044647 (E_RNA)
where:
Base-Base interactions energy: -584.877
where: short stacking energy: -243.184
Base-Backbone interact. energy: 1.376
local terms energy: -272.543399
where:
bonds (distance) C4'-P energy: -51.439
bonds (distance) P-C4' energy: -63.660
flat angles C4'-P-C4' energy: -62.546
flat angles P-C4'-P energy: -43.948
tors. eta vs tors. theta energy: -50.950
Dist. restrs. and SS energy: 4.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -762.926090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.926090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.161031 (E_RNA)
where:
Base-Base interactions energy: -539.527
where: short stacking energy: -206.261
Base-Backbone interact. energy: 4.933
local terms energy: -232.566237
where:
bonds (distance) C4'-P energy: -42.498
bonds (distance) P-C4' energy: -57.338
flat angles C4'-P-C4' energy: -49.543
flat angles P-C4'-P energy: -37.050
tors. eta vs tors. theta energy: -46.137
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1214.140336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.140336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.485737 (E_RNA)
where:
Base-Base interactions energy: -860.054
where: short stacking energy: -344.582
Base-Backbone interact. energy: 0.451
local terms energy: -354.882568
where:
bonds (distance) C4'-P energy: -57.586
bonds (distance) P-C4' energy: -76.810
flat angles C4'-P-C4' energy: -70.045
flat angles P-C4'-P energy: -57.759
tors. eta vs tors. theta energy: -92.682
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1206.833819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.833819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.449319 (E_RNA)
where:
Base-Base interactions energy: -856.725
where: short stacking energy: -349.023
Base-Backbone interact. energy: -1.025
local terms energy: -349.699589
where:
bonds (distance) C4'-P energy: -57.026
bonds (distance) P-C4' energy: -67.582
flat angles C4'-P-C4' energy: -72.006
flat angles P-C4'-P energy: -58.827
tors. eta vs tors. theta energy: -94.259
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1143.517994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.517994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.480896 (E_RNA)
where:
Base-Base interactions energy: -818.913
where: short stacking energy: -334.367
Base-Backbone interact. energy: -1.221
local terms energy: -325.346428
where:
bonds (distance) C4'-P energy: -48.968
bonds (distance) P-C4' energy: -63.078
flat angles C4'-P-C4' energy: -72.008
flat angles P-C4'-P energy: -52.474
tors. eta vs tors. theta energy: -88.818
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: 4, replica: 4
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -1118.254723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.254723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.882773 (E_RNA)
where:
Base-Base interactions energy: -793.972
where: short stacking energy: -315.061
Base-Backbone interact. energy: -2.100
local terms energy: -322.810727
where:
bonds (distance) C4'-P energy: -55.173
bonds (distance) P-C4' energy: -65.564
flat angles C4'-P-C4' energy: -77.089
flat angles P-C4'-P energy: -42.106
tors. eta vs tors. theta energy: -82.879
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -971.131662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.131662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.682135 (E_RNA)
where:
Base-Base interactions energy: -678.800
where: short stacking energy: -291.077
Base-Backbone interact. energy: -1.149
local terms energy: -291.732879
where:
bonds (distance) C4'-P energy: -56.993
bonds (distance) P-C4' energy: -58.383
flat angles C4'-P-C4' energy: -55.758
flat angles P-C4'-P energy: -46.948
tors. eta vs tors. theta energy: -73.652
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -959.578635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.578635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.785892 (E_RNA)
where:
Base-Base interactions energy: -655.621
where: short stacking energy: -276.141
Base-Backbone interact. energy: -1.774
local terms energy: -303.390287
where:
bonds (distance) C4'-P energy: -61.967
bonds (distance) P-C4' energy: -64.598
flat angles C4'-P-C4' energy: -66.349
flat angles P-C4'-P energy: -46.707
tors. eta vs tors. theta energy: -63.769
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -927.554728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.554728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.053639 (E_RNA)
where:
Base-Base interactions energy: -640.830
where: short stacking energy: -273.379
Base-Backbone interact. energy: -1.250
local terms energy: -285.973471
where:
bonds (distance) C4'-P energy: -61.724
bonds (distance) P-C4' energy: -59.869
flat angles C4'-P-C4' energy: -59.663
flat angles P-C4'-P energy: -32.683
tors. eta vs tors. theta energy: -72.034
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -872.232775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.232775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.001101 (E_RNA)
where:
Base-Base interactions energy: -620.180
where: short stacking energy: -250.824
Base-Backbone interact. energy: -0.814
local terms energy: -252.007288
where:
bonds (distance) C4'-P energy: -52.133
bonds (distance) P-C4' energy: -52.657
flat angles C4'-P-C4' energy: -48.572
flat angles P-C4'-P energy: -30.685
tors. eta vs tors. theta energy: -67.960
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -879.008927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.008927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.234692 (E_RNA)
where:
Base-Base interactions energy: -581.599
where: short stacking energy: -237.354
Base-Backbone interact. energy: 0.065
local terms energy: -301.700632
where:
bonds (distance) C4'-P energy: -63.571
bonds (distance) P-C4' energy: -52.771
flat angles C4'-P-C4' energy: -66.037
flat angles P-C4'-P energy: -44.976
tors. eta vs tors. theta energy: -74.345
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: 10, replica: 5
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -815.412221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.412221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.932592 (E_RNA)
where:
Base-Base interactions energy: -561.283
where: short stacking energy: -234.841
Base-Backbone interact. energy: -0.668
local terms energy: -255.982026
where:
bonds (distance) C4'-P energy: -61.124
bonds (distance) P-C4' energy: -52.562
flat angles C4'-P-C4' energy: -53.535
flat angles P-C4'-P energy: -37.863
tors. eta vs tors. theta energy: -50.898
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1215.395215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.395215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.710650 (E_RNA)
where:
Base-Base interactions energy: -854.808
where: short stacking energy: -349.853
Base-Backbone interact. energy: -0.125
local terms energy: -363.777877
where:
bonds (distance) C4'-P energy: -70.542
bonds (distance) P-C4' energy: -68.056
flat angles C4'-P-C4' energy: -75.986
flat angles P-C4'-P energy: -48.473
tors. eta vs tors. theta energy: -100.721
Dist. restrs. and SS energy: 3.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1218.852107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.852107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.165095 (E_RNA)
where:
Base-Base interactions energy: -872.284
where: short stacking energy: -365.309
Base-Backbone interact. energy: 2.227
local terms energy: -349.107552
where:
bonds (distance) C4'-P energy: -62.232
bonds (distance) P-C4' energy: -69.091
flat angles C4'-P-C4' energy: -69.419
flat angles P-C4'-P energy: -51.407
tors. eta vs tors. theta energy: -96.958
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1160.099344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.099344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.971874 (E_RNA)
where:
Base-Base interactions energy: -828.497
where: short stacking energy: -342.248
Base-Backbone interact. energy: -1.716
local terms energy: -331.758651
where:
bonds (distance) C4'-P energy: -59.109
bonds (distance) P-C4' energy: -56.206
flat angles C4'-P-C4' energy: -70.873
flat angles P-C4'-P energy: -53.208
tors. eta vs tors. theta energy: -92.362
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -1136.347294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.347294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.757722 (E_RNA)
where:
Base-Base interactions energy: -812.768
where: short stacking energy: -332.407
Base-Backbone interact. energy: -0.266
local terms energy: -323.723535
where:
bonds (distance) C4'-P energy: -64.987
bonds (distance) P-C4' energy: -59.695
flat angles C4'-P-C4' energy: -57.217
flat angles P-C4'-P energy: -50.017
tors. eta vs tors. theta energy: -91.808
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -1016.687810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.687810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.268654 (E_RNA)
where:
Base-Base interactions energy: -674.914
where: short stacking energy: -292.878
Base-Backbone interact. energy: -1.171
local terms energy: -341.754070
where:
bonds (distance) C4'-P energy: -65.607
bonds (distance) P-C4' energy: -67.357
flat angles C4'-P-C4' energy: -71.775
flat angles P-C4'-P energy: -52.030
tors. eta vs tors. theta energy: -84.985
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -973.851221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.851221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.284226 (E_RNA)
where:
Base-Base interactions energy: -677.823
where: short stacking energy: -278.395
Base-Backbone interact. energy: -1.047
local terms energy: -295.414321
where:
bonds (distance) C4'-P energy: -67.677
bonds (distance) P-C4' energy: -54.224
flat angles C4'-P-C4' energy: -71.321
flat angles P-C4'-P energy: -38.906
tors. eta vs tors. theta energy: -63.285
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -926.526824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.526824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.026160 (E_RNA)
where:
Base-Base interactions energy: -632.397
where: short stacking energy: -269.898
Base-Backbone interact. energy: -1.553
local terms energy: -293.076285
where:
bonds (distance) C4'-P energy: -64.667
bonds (distance) P-C4' energy: -55.150
flat angles C4'-P-C4' energy: -59.490
flat angles P-C4'-P energy: -41.038
tors. eta vs tors. theta energy: -72.732
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -892.622419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.622419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.604406 (E_RNA)
where:
Base-Base interactions energy: -602.124
where: short stacking energy: -253.648
Base-Backbone interact. energy: -1.761
local terms energy: -289.719257
where:
bonds (distance) C4'-P energy: -57.399
bonds (distance) P-C4' energy: -63.043
flat angles C4'-P-C4' energy: -61.733
flat angles P-C4'-P energy: -41.235
tors. eta vs tors. theta energy: -66.308
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -844.013588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.013588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.352088 (E_RNA)
where:
Base-Base interactions energy: -600.636
where: short stacking energy: -243.719
Base-Backbone interact. energy: 1.703
local terms energy: -248.419144
where:
bonds (distance) C4'-P energy: -58.629
bonds (distance) P-C4' energy: -52.732
flat angles C4'-P-C4' energy: -47.102
flat angles P-C4'-P energy: -28.556
tors. eta vs tors. theta energy: -61.400
Dist. restrs. and SS energy: 3.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -799.344050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.344050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.571599 (E_RNA)
where:
Base-Base interactions energy: -564.013
where: short stacking energy: -230.002
Base-Backbone interact. energy: -1.007
local terms energy: -236.550989
where:
bonds (distance) C4'-P energy: -39.053
bonds (distance) P-C4' energy: -53.983
flat angles C4'-P-C4' energy: -51.388
flat angles P-C4'-P energy: -34.364
tors. eta vs tors. theta energy: -57.763
Dist. restrs. and SS energy: 2.228 (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: 10
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1216.696646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.696646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.475303 (E_RNA)
where:
Base-Base interactions energy: -844.771
where: short stacking energy: -336.205
Base-Backbone interact. energy: -0.535
local terms energy: -374.169673
where:
bonds (distance) C4'-P energy: -70.802
bonds (distance) P-C4' energy: -70.927
flat angles C4'-P-C4' energy: -80.730
flat angles P-C4'-P energy: -56.430
tors. eta vs tors. theta energy: -95.281
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: 2, replica: 9
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1201.267068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.267068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.625269 (E_RNA)
where:
Base-Base interactions energy: -866.853
where: short stacking energy: -346.426
Base-Backbone interact. energy: -2.189
local terms energy: -332.582866
where:
bonds (distance) C4'-P energy: -55.832
bonds (distance) P-C4' energy: -66.660
flat angles C4'-P-C4' energy: -75.130
flat angles P-C4'-P energy: -41.636
tors. eta vs tors. theta energy: -93.324
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1161.133879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.133879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.514730 (E_RNA)
where:
Base-Base interactions energy: -816.264
where: short stacking energy: -333.930
Base-Backbone interact. energy: -1.081
local terms energy: -344.169856
where:
bonds (distance) C4'-P energy: -59.261
bonds (distance) P-C4' energy: -63.315
flat angles C4'-P-C4' energy: -73.637
flat angles P-C4'-P energy: -44.433
tors. eta vs tors. theta energy: -103.524
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1120.293687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.293687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.208463 (E_RNA)
where:
Base-Base interactions energy: -792.281
where: short stacking energy: -320.917
Base-Backbone interact. energy: 0.054
local terms energy: -328.981428
where:
bonds (distance) C4'-P energy: -59.212
bonds (distance) P-C4' energy: -70.499
flat angles C4'-P-C4' energy: -76.721
flat angles P-C4'-P energy: -38.962
tors. eta vs tors. theta energy: -83.587
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -996.500705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.500705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.895159 (E_RNA)
where:
Base-Base interactions energy: -705.911
where: short stacking energy: -286.814
Base-Backbone interact. energy: -3.900
local terms energy: -287.084000
where:
bonds (distance) C4'-P energy: -33.615
bonds (distance) P-C4' energy: -62.884
flat angles C4'-P-C4' energy: -67.642
flat angles P-C4'-P energy: -46.476
tors. eta vs tors. theta energy: -76.467
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -965.364509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.364509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.860894 (E_RNA)
where:
Base-Base interactions energy: -651.057
where: short stacking energy: -276.237
Base-Backbone interact. energy: -1.013
local terms energy: -313.791248
where:
bonds (distance) C4'-P energy: -59.268
bonds (distance) P-C4' energy: -61.710
flat angles C4'-P-C4' energy: -66.578
flat angles P-C4'-P energy: -49.733
tors. eta vs tors. theta energy: -76.501
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -949.208640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.208640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.863893 (E_RNA)
where:
Base-Base interactions energy: -664.768
where: short stacking energy: -270.031
Base-Backbone interact. energy: 1.214
local terms energy: -286.309981
where:
bonds (distance) C4'-P energy: -53.514
bonds (distance) P-C4' energy: -51.171
flat angles C4'-P-C4' energy: -73.526
flat angles P-C4'-P energy: -38.686
tors. eta vs tors. theta energy: -69.413
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -886.121334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.121334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.254059 (E_RNA)
where:
Base-Base interactions energy: -620.453
where: short stacking energy: -255.288
Base-Backbone interact. energy: -1.221
local terms energy: -265.580687
where:
bonds (distance) C4'-P energy: -53.180
bonds (distance) P-C4' energy: -53.184
flat angles C4'-P-C4' energy: -54.504
flat angles P-C4'-P energy: -43.420
tors. eta vs tors. theta energy: -61.293
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: 9, replica: 5
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -799.880258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.880258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.223428 (E_RNA)
where:
Base-Base interactions energy: -552.253
where: short stacking energy: -215.186
Base-Backbone interact. energy: -1.091
local terms energy: -247.880006
where:
bonds (distance) C4'-P energy: -58.477
bonds (distance) P-C4' energy: -67.679
flat angles C4'-P-C4' energy: -53.339
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -46.120
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: 10, replica: 3
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -812.203074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.203074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.861290 (E_RNA)
where:
Base-Base interactions energy: -565.858
where: short stacking energy: -234.649
Base-Backbone interact. energy: 1.653
local terms energy: -252.656199
where:
bonds (distance) C4'-P energy: -46.813
bonds (distance) P-C4' energy: -47.501
flat angles C4'-P-C4' energy: -49.440
flat angles P-C4'-P energy: -52.185
tors. eta vs tors. theta energy: -56.717
Dist. restrs. and SS energy: 4.658 (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: 10
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1215.335533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.335533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.873818 (E_RNA)
where:
Base-Base interactions energy: -846.678
where: short stacking energy: -342.806
Base-Backbone interact. energy: -1.221
local terms energy: -367.974689
where:
bonds (distance) C4'-P energy: -67.174
bonds (distance) P-C4' energy: -69.469
flat angles C4'-P-C4' energy: -77.049
flat angles P-C4'-P energy: -56.866
tors. eta vs tors. theta energy: -97.417
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1233.266395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.266395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.625239 (E_RNA)
where:
Base-Base interactions energy: -861.762
where: short stacking energy: -364.668
Base-Backbone interact. energy: 0.957
local terms energy: -372.820487
where:
bonds (distance) C4'-P energy: -72.600
bonds (distance) P-C4' energy: -68.050
flat angles C4'-P-C4' energy: -77.250
flat angles P-C4'-P energy: -52.895
tors. eta vs tors. theta energy: -102.025
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1169.275305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.275305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.765451 (E_RNA)
where:
Base-Base interactions energy: -824.736
where: short stacking energy: -343.442
Base-Backbone interact. energy: -1.869
local terms energy: -343.159890
where:
bonds (distance) C4'-P energy: -53.538
bonds (distance) P-C4' energy: -63.286
flat angles C4'-P-C4' energy: -76.333
flat angles P-C4'-P energy: -51.589
tors. eta vs tors. theta energy: -98.414
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1138.497352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.497352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.382335 (E_RNA)
where:
Base-Base interactions energy: -802.169
where: short stacking energy: -321.640
Base-Backbone interact. energy: -0.828
local terms energy: -337.385430
where:
bonds (distance) C4'-P energy: -58.153
bonds (distance) P-C4' energy: -67.722
flat angles C4'-P-C4' energy: -79.050
flat angles P-C4'-P energy: -49.747
tors. eta vs tors. theta energy: -82.713
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: 5, replica: 1
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -978.326387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.326387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.819981 (E_RNA)
where:
Base-Base interactions energy: -669.599
where: short stacking energy: -286.812
Base-Backbone interact. energy: 1.042
local terms energy: -310.263065
where:
bonds (distance) C4'-P energy: -62.500
bonds (distance) P-C4' energy: -54.598
flat angles C4'-P-C4' energy: -63.235
flat angles P-C4'-P energy: -51.022
tors. eta vs tors. theta energy: -78.908
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -988.230847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.230847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.931422 (E_RNA)
where:
Base-Base interactions energy: -692.868
where: short stacking energy: -281.898
Base-Backbone interact. energy: 0.406
local terms energy: -297.469552
where:
bonds (distance) C4'-P energy: -50.397
bonds (distance) P-C4' energy: -60.296
flat angles C4'-P-C4' energy: -70.246
flat angles P-C4'-P energy: -44.497
tors. eta vs tors. theta energy: -72.034
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: 7, replica: 8
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -910.450469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.450469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.440997 (E_RNA)
where:
Base-Base interactions energy: -611.189
where: short stacking energy: -255.353
Base-Backbone interact. energy: -1.936
local terms energy: -298.315651
where:
bonds (distance) C4'-P energy: -49.221
bonds (distance) P-C4' energy: -71.077
flat angles C4'-P-C4' energy: -69.002
flat angles P-C4'-P energy: -42.047
tors. eta vs tors. theta energy: -66.968
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -893.982333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.982333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.199147 (E_RNA)
where:
Base-Base interactions energy: -620.300
where: short stacking energy: -242.513
Base-Backbone interact. energy: -0.489
local terms energy: -274.512852
where:
bonds (distance) C4'-P energy: -49.421
bonds (distance) P-C4' energy: -59.974
flat angles C4'-P-C4' energy: -55.280
flat angles P-C4'-P energy: -39.431
tors. eta vs tors. theta energy: -70.409
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -812.810557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.810557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.296262 (E_RNA)
where:
Base-Base interactions energy: -560.864
where: short stacking energy: -237.565
Base-Backbone interact. energy: 1.441
local terms energy: -256.873281
where:
bonds (distance) C4'-P energy: -52.084
bonds (distance) P-C4' energy: -58.032
flat angles C4'-P-C4' energy: -43.754
flat angles P-C4'-P energy: -44.963
tors. eta vs tors. theta energy: -58.039
Dist. restrs. and SS energy: 3.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -800.870414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.870414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.306350 (E_RNA)
where:
Base-Base interactions energy: -557.502
where: short stacking energy: -212.751
Base-Backbone interact. energy: -2.223
local terms energy: -243.581042
where:
bonds (distance) C4'-P energy: -58.671
bonds (distance) P-C4' energy: -50.758
flat angles C4'-P-C4' energy: -48.423
flat angles P-C4'-P energy: -39.862
tors. eta vs tors. theta energy: -45.867
Dist. restrs. and SS energy: 2.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1231.329795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.329795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.137088 (E_RNA)
where:
Base-Base interactions energy: -871.809
where: short stacking energy: -362.872
Base-Backbone interact. energy: -1.014
local terms energy: -359.313628
where:
bonds (distance) C4'-P energy: -62.831
bonds (distance) P-C4' energy: -61.930
flat angles C4'-P-C4' energy: -79.726
flat angles P-C4'-P energy: -58.913
tors. eta vs tors. theta energy: -95.914
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1197.687046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.687046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.010728 (E_RNA)
where:
Base-Base interactions energy: -838.085
where: short stacking energy: -347.647
Base-Backbone interact. energy: -1.809
local terms energy: -358.116069
where:
bonds (distance) C4'-P energy: -64.955
bonds (distance) P-C4' energy: -66.673
flat angles C4'-P-C4' energy: -78.968
flat angles P-C4'-P energy: -44.438
tors. eta vs tors. theta energy: -103.083
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1146.683690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.683690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.179191 (E_RNA)
where:
Base-Base interactions energy: -810.759
where: short stacking energy: -322.305
Base-Backbone interact. energy: -0.959
local terms energy: -335.702835
where:
bonds (distance) C4'-P energy: -56.965
bonds (distance) P-C4' energy: -70.631
flat angles C4'-P-C4' energy: -76.772
flat angles P-C4'-P energy: -45.132
tors. eta vs tors. theta energy: -86.203
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1117.987378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.987378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.453817 (E_RNA)
where:
Base-Base interactions energy: -789.847
where: short stacking energy: -321.470
Base-Backbone interact. energy: -1.607
local terms energy: -327.000021
where:
bonds (distance) C4'-P energy: -61.815
bonds (distance) P-C4' energy: -57.979
flat angles C4'-P-C4' energy: -70.045
flat angles P-C4'-P energy: -51.438
tors. eta vs tors. theta energy: -85.723
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -1016.999005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.999005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.445937 (E_RNA)
where:
Base-Base interactions energy: -697.826
where: short stacking energy: -298.245
Base-Backbone interact. energy: 5.024
local terms energy: -324.643993
where:
bonds (distance) C4'-P energy: -61.837
bonds (distance) P-C4' energy: -66.820
flat angles C4'-P-C4' energy: -70.494
flat angles P-C4'-P energy: -44.499
tors. eta vs tors. theta energy: -80.994
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -961.672002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.672002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.466084 (E_RNA)
where:
Base-Base interactions energy: -655.651
where: short stacking energy: -273.539
Base-Backbone interact. energy: -1.127
local terms energy: -305.688418
where:
bonds (distance) C4'-P energy: -51.837
bonds (distance) P-C4' energy: -59.537
flat angles C4'-P-C4' energy: -66.213
flat angles P-C4'-P energy: -48.852
tors. eta vs tors. theta energy: -79.250
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -940.537032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.537032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.417884 (E_RNA)
where:
Base-Base interactions energy: -651.386
where: short stacking energy: -253.954
Base-Backbone interact. energy: -0.889
local terms energy: -289.143290
where:
bonds (distance) C4'-P energy: -55.296
bonds (distance) P-C4' energy: -61.934
flat angles C4'-P-C4' energy: -58.313
flat angles P-C4'-P energy: -42.950
tors. eta vs tors. theta energy: -70.650
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -878.626989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.626989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.845054 (E_RNA)
where:
Base-Base interactions energy: -611.619
where: short stacking energy: -250.239
Base-Backbone interact. energy: -0.704
local terms energy: -267.521631
where:
bonds (distance) C4'-P energy: -61.465
bonds (distance) P-C4' energy: -47.966
flat angles C4'-P-C4' energy: -61.827
flat angles P-C4'-P energy: -42.810
tors. eta vs tors. theta energy: -53.454
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: 9, replica: 3
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -825.759119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.759119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.918660 (E_RNA)
where:
Base-Base interactions energy: -571.903
where: short stacking energy: -222.339
Base-Backbone interact. energy: 2.248
local terms energy: -257.263624
where:
bonds (distance) C4'-P energy: -57.376
bonds (distance) P-C4' energy: -51.209
flat angles C4'-P-C4' energy: -67.567
flat angles P-C4'-P energy: -35.123
tors. eta vs tors. theta energy: -45.988
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -795.940602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.940602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.379975 (E_RNA)
where:
Base-Base interactions energy: -568.787
where: short stacking energy: -234.672
Base-Backbone interact. energy: -0.660
local terms energy: -228.932876
where:
bonds (distance) C4'-P energy: -40.952
bonds (distance) P-C4' energy: -52.248
flat angles C4'-P-C4' energy: -50.719
flat angles P-C4'-P energy: -35.507
tors. eta vs tors. theta energy: -49.507
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: 1, replica: 9
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1233.055273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.055273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.506684 (E_RNA)
where:
Base-Base interactions energy: -871.999
where: short stacking energy: -352.962
Base-Backbone interact. energy: 2.088
local terms energy: -363.595439
where:
bonds (distance) C4'-P energy: -66.347
bonds (distance) P-C4' energy: -66.773
flat angles C4'-P-C4' energy: -76.872
flat angles P-C4'-P energy: -58.664
tors. eta vs tors. theta energy: -94.939
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1206.615073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.615073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.978599 (E_RNA)
where:
Base-Base interactions energy: -846.566
where: short stacking energy: -351.293
Base-Backbone interact. energy: -2.720
local terms energy: -357.692837
where:
bonds (distance) C4'-P energy: -61.934
bonds (distance) P-C4' energy: -68.667
flat angles C4'-P-C4' energy: -83.700
flat angles P-C4'-P energy: -49.519
tors. eta vs tors. theta energy: -93.873
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1171.417497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.417497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.260466 (E_RNA)
where:
Base-Base interactions energy: -818.020
where: short stacking energy: -331.168
Base-Backbone interact. energy: 2.029
local terms energy: -356.269815
where:
bonds (distance) C4'-P energy: -63.386
bonds (distance) P-C4' energy: -71.391
flat angles C4'-P-C4' energy: -72.797
flat angles P-C4'-P energy: -55.181
tors. eta vs tors. theta energy: -93.514
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1124.314114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.314114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.894664 (E_RNA)
where:
Base-Base interactions energy: -786.243
where: short stacking energy: -341.230
Base-Backbone interact. energy: -0.679
local terms energy: -337.973124
where:
bonds (distance) C4'-P energy: -63.402
bonds (distance) P-C4' energy: -53.537
flat angles C4'-P-C4' energy: -74.576
flat angles P-C4'-P energy: -50.414
tors. eta vs tors. theta energy: -96.044
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -1032.797854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.797854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.553695 (E_RNA)
where:
Base-Base interactions energy: -720.131
where: short stacking energy: -292.983
Base-Backbone interact. energy: -1.667
local terms energy: -311.755799
where:
bonds (distance) C4'-P energy: -51.499
bonds (distance) P-C4' energy: -60.582
flat angles C4'-P-C4' energy: -76.969
flat angles P-C4'-P energy: -40.514
tors. eta vs tors. theta energy: -82.191
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -988.810029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.810029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.382598 (E_RNA)
where:
Base-Base interactions energy: -702.882
where: short stacking energy: -288.694
Base-Backbone interact. energy: -0.887
local terms energy: -285.612847
where:
bonds (distance) C4'-P energy: -46.178
bonds (distance) P-C4' energy: -63.158
flat angles C4'-P-C4' energy: -61.213
flat angles P-C4'-P energy: -45.234
tors. eta vs tors. theta energy: -69.830
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -957.333458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.333458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.982099 (E_RNA)
where:
Base-Base interactions energy: -654.805
where: short stacking energy: -277.754
Base-Backbone interact. energy: -0.324
local terms energy: -302.853095
where:
bonds (distance) C4'-P energy: -57.077
bonds (distance) P-C4' energy: -65.945
flat angles C4'-P-C4' energy: -63.788
flat angles P-C4'-P energy: -46.613
tors. eta vs tors. theta energy: -69.431
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -895.906420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.906420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.626840 (E_RNA)
where:
Base-Base interactions energy: -608.329
where: short stacking energy: -236.773
Base-Backbone interact. energy: -1.560
local terms energy: -286.738299
where:
bonds (distance) C4'-P energy: -49.464
bonds (distance) P-C4' energy: -65.311
flat angles C4'-P-C4' energy: -64.611
flat angles P-C4'-P energy: -43.613
tors. eta vs tors. theta energy: -63.739
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -839.893561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.893561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.061988 (E_RNA)
where:
Base-Base interactions energy: -569.659
where: short stacking energy: -221.604
Base-Backbone interact. energy: 0.024
local terms energy: -271.426992
where:
bonds (distance) C4'-P energy: -58.316
bonds (distance) P-C4' energy: -52.639
flat angles C4'-P-C4' energy: -68.437
flat angles P-C4'-P energy: -40.561
tors. eta vs tors. theta energy: -51.474
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -849.617962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.617962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.371249 (E_RNA)
where:
Base-Base interactions energy: -565.364
where: short stacking energy: -225.776
Base-Backbone interact. energy: -2.112
local terms energy: -284.895822
where:
bonds (distance) C4'-P energy: -53.181
bonds (distance) P-C4' energy: -77.276
flat angles C4'-P-C4' energy: -56.936
flat angles P-C4'-P energy: -40.795
tors. eta vs tors. theta energy: -56.708
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: 1, replica: 9
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1227.658470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.658470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.872966 (E_RNA)
where:
Base-Base interactions energy: -854.720
where: short stacking energy: -347.525
Base-Backbone interact. energy: -1.249
local terms energy: -371.903574
where:
bonds (distance) C4'-P energy: -77.145
bonds (distance) P-C4' energy: -65.121
flat angles C4'-P-C4' energy: -78.763
flat angles P-C4'-P energy: -55.427
tors. eta vs tors. theta energy: -95.448
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1231.334773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.334773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.229491 (E_RNA)
where:
Base-Base interactions energy: -854.061
where: short stacking energy: -352.625
Base-Backbone interact. energy: -0.868
local terms energy: -377.300141
where:
bonds (distance) C4'-P energy: -72.902
bonds (distance) P-C4' energy: -72.644
flat angles C4'-P-C4' energy: -76.064
flat angles P-C4'-P energy: -49.071
tors. eta vs tors. theta energy: -106.619
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1167.679348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.679348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.253232 (E_RNA)
where:
Base-Base interactions energy: -822.495
where: short stacking energy: -338.006
Base-Backbone interact. energy: 0.173
local terms energy: -345.930964
where:
bonds (distance) C4'-P energy: -59.727
bonds (distance) P-C4' energy: -67.397
flat angles C4'-P-C4' energy: -71.504
flat angles P-C4'-P energy: -61.230
tors. eta vs tors. theta energy: -86.073
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1084.388714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.388714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.678227 (E_RNA)
where:
Base-Base interactions energy: -738.669
where: short stacking energy: -296.472
Base-Backbone interact. energy: -0.724
local terms energy: -346.285252
where:
bonds (distance) C4'-P energy: -69.747
bonds (distance) P-C4' energy: -67.369
flat angles C4'-P-C4' energy: -71.732
flat angles P-C4'-P energy: -56.116
tors. eta vs tors. theta energy: -81.321
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -996.201632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.201632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.961871 (E_RNA)
where:
Base-Base interactions energy: -685.416
where: short stacking energy: -273.164
Base-Backbone interact. energy: -0.059
local terms energy: -312.486156
where:
bonds (distance) C4'-P energy: -70.402
bonds (distance) P-C4' energy: -58.191
flat angles C4'-P-C4' energy: -61.045
flat angles P-C4'-P energy: -47.057
tors. eta vs tors. theta energy: -75.791
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: 6, replica: 6
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -1010.904987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.904987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.340007 (E_RNA)
where:
Base-Base interactions energy: -710.576
where: short stacking energy: -295.849
Base-Backbone interact. energy: -2.125
local terms energy: -298.639118
where:
bonds (distance) C4'-P energy: -44.233
bonds (distance) P-C4' energy: -56.075
flat angles C4'-P-C4' energy: -74.024
flat angles P-C4'-P energy: -47.685
tors. eta vs tors. theta energy: -76.621
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -923.554770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.554770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.351312 (E_RNA)
where:
Base-Base interactions energy: -641.874
where: short stacking energy: -260.281
Base-Backbone interact. energy: -1.209
local terms energy: -282.268765
where:
bonds (distance) C4'-P energy: -54.623
bonds (distance) P-C4' energy: -57.374
flat angles C4'-P-C4' energy: -60.330
flat angles P-C4'-P energy: -46.501
tors. eta vs tors. theta energy: -63.440
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -951.194234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.194234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.347827 (E_RNA)
where:
Base-Base interactions energy: -654.588
where: short stacking energy: -293.278
Base-Backbone interact. energy: 2.183
local terms energy: -299.942931
where:
bonds (distance) C4'-P energy: -52.787
bonds (distance) P-C4' energy: -63.565
flat angles C4'-P-C4' energy: -74.005
flat angles P-C4'-P energy: -41.716
tors. eta vs tors. theta energy: -67.870
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -824.625030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.625030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.025510 (E_RNA)
where:
Base-Base interactions energy: -592.143
where: short stacking energy: -228.202
Base-Backbone interact. energy: -1.689
local terms energy: -232.193712
where:
bonds (distance) C4'-P energy: -50.148
bonds (distance) P-C4' energy: -40.723
flat angles C4'-P-C4' energy: -59.923
flat angles P-C4'-P energy: -31.548
tors. eta vs tors. theta energy: -49.852
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -817.798989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.798989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.507180 (E_RNA)
where:
Base-Base interactions energy: -548.988
where: short stacking energy: -227.931
Base-Backbone interact. energy: -1.038
local terms energy: -269.481512
where:
bonds (distance) C4'-P energy: -48.082
bonds (distance) P-C4' energy: -65.008
flat angles C4'-P-C4' energy: -61.706
flat angles P-C4'-P energy: -43.584
tors. eta vs tors. theta energy: -51.102
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: 1, replica: 9
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1229.993452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.993452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.567803 (E_RNA)
where:
Base-Base interactions energy: -862.037
where: short stacking energy: -355.500
Base-Backbone interact. energy: -1.839
local terms energy: -366.692586
where:
bonds (distance) C4'-P energy: -67.993
bonds (distance) P-C4' energy: -74.443
flat angles C4'-P-C4' energy: -78.791
flat angles P-C4'-P energy: -48.300
tors. eta vs tors. theta energy: -97.165
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -1208.153246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.153246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.371173 (E_RNA)
where:
Base-Base interactions energy: -854.375
where: short stacking energy: -346.914
Base-Backbone interact. energy: -1.377
local terms energy: -352.618242
where:
bonds (distance) C4'-P energy: -65.695
bonds (distance) P-C4' energy: -55.312
flat angles C4'-P-C4' energy: -82.803
flat angles P-C4'-P energy: -51.339
tors. eta vs tors. theta energy: -97.470
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1147.071201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.071201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.421277 (E_RNA)
where:
Base-Base interactions energy: -817.676
where: short stacking energy: -332.864
Base-Backbone interact. energy: -1.234
local terms energy: -328.511178
where:
bonds (distance) C4'-P energy: -53.838
bonds (distance) P-C4' energy: -60.840
flat angles C4'-P-C4' energy: -77.274
flat angles P-C4'-P energy: -46.513
tors. eta vs tors. theta energy: -90.046
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -1122.952983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.952983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.299812 (E_RNA)
where:
Base-Base interactions energy: -781.599
where: short stacking energy: -325.904
Base-Backbone interact. energy: 3.620
local terms energy: -345.320430
where:
bonds (distance) C4'-P energy: -61.631
bonds (distance) P-C4' energy: -62.547
flat angles C4'-P-C4' energy: -78.025
flat angles P-C4'-P energy: -52.358
tors. eta vs tors. theta energy: -90.760
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1026.381637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.381637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.866045 (E_RNA)
where:
Base-Base interactions energy: -709.891
where: short stacking energy: -297.530
Base-Backbone interact. energy: -0.679
local terms energy: -316.296937
where:
bonds (distance) C4'-P energy: -58.435
bonds (distance) P-C4' energy: -58.659
flat angles C4'-P-C4' energy: -65.154
flat angles P-C4'-P energy: -51.937
tors. eta vs tors. theta energy: -82.111
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -947.304380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.304380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.645027 (E_RNA)
where:
Base-Base interactions energy: -658.502
where: short stacking energy: -292.145
Base-Backbone interact. energy: -1.034
local terms energy: -291.108355
where:
bonds (distance) C4'-P energy: -56.937
bonds (distance) P-C4' energy: -61.068
flat angles C4'-P-C4' energy: -67.323
flat angles P-C4'-P energy: -33.533
tors. eta vs tors. theta energy: -72.247
Dist. restrs. and SS energy: 3.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -940.823999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.823999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.218149 (E_RNA)
where:
Base-Base interactions energy: -675.351
where: short stacking energy: -280.987
Base-Backbone interact. energy: 0.557
local terms energy: -267.424738
where:
bonds (distance) C4'-P energy: -39.592
bonds (distance) P-C4' energy: -48.036
flat angles C4'-P-C4' energy: -57.266
flat angles P-C4'-P energy: -47.672
tors. eta vs tors. theta energy: -74.859
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: 8, replica: 1
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -911.943340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.943340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.690311 (E_RNA)
where:
Base-Base interactions energy: -637.400
where: short stacking energy: -270.051
Base-Backbone interact. energy: -2.112
local terms energy: -274.177867
where:
bonds (distance) C4'-P energy: -54.558
bonds (distance) P-C4' energy: -53.242
flat angles C4'-P-C4' energy: -57.830
flat angles P-C4'-P energy: -39.253
tors. eta vs tors. theta energy: -69.295
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: 9, replica: 5
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -834.422133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.422133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.409099 (E_RNA)
where:
Base-Base interactions energy: -593.111
where: short stacking energy: -242.703
Base-Backbone interact. energy: 3.462
local terms energy: -245.759528
where:
bonds (distance) C4'-P energy: -49.021
bonds (distance) P-C4' energy: -50.698
flat angles C4'-P-C4' energy: -55.117
flat angles P-C4'-P energy: -39.416
tors. eta vs tors. theta energy: -51.509
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -806.829855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.829855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.635886 (E_RNA)
where:
Base-Base interactions energy: -565.479
where: short stacking energy: -217.094
Base-Backbone interact. energy: -2.077
local terms energy: -247.080107
where:
bonds (distance) C4'-P energy: -43.330
bonds (distance) P-C4' energy: -66.758
flat angles C4'-P-C4' energy: -55.629
flat angles P-C4'-P energy: -30.109
tors. eta vs tors. theta energy: -51.253
Dist. restrs. and SS energy: 7.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1262.906365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.906365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.852430 (E_RNA)
where:
Base-Base interactions energy: -883.620
where: short stacking energy: -350.759
Base-Backbone interact. energy: -0.481
local terms energy: -379.751644
where:
bonds (distance) C4'-P energy: -66.268
bonds (distance) P-C4' energy: -72.398
flat angles C4'-P-C4' energy: -85.865
flat angles P-C4'-P energy: -62.426
tors. eta vs tors. theta energy: -92.795
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1231.159639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.159639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.721105 (E_RNA)
where:
Base-Base interactions energy: -856.830
where: short stacking energy: -347.530
Base-Backbone interact. energy: 2.007
local terms energy: -376.898033
where:
bonds (distance) C4'-P energy: -68.838
bonds (distance) P-C4' energy: -76.414
flat angles C4'-P-C4' energy: -79.529
flat angles P-C4'-P energy: -47.438
tors. eta vs tors. theta energy: -104.679
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1161.056648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.056648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.533721 (E_RNA)
where:
Base-Base interactions energy: -832.176
where: short stacking energy: -332.579
Base-Backbone interact. energy: -1.607
local terms energy: -327.750906
where:
bonds (distance) C4'-P energy: -62.967
bonds (distance) P-C4' energy: -64.934
flat angles C4'-P-C4' energy: -65.309
flat angles P-C4'-P energy: -42.478
tors. eta vs tors. theta energy: -92.062
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1121.446087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.446087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.663137 (E_RNA)
where:
Base-Base interactions energy: -785.124
where: short stacking energy: -332.174
Base-Backbone interact. energy: 2.323
local terms energy: -338.861390
where:
bonds (distance) C4'-P energy: -58.556
bonds (distance) P-C4' energy: -57.962
flat angles C4'-P-C4' energy: -73.219
flat angles P-C4'-P energy: -57.062
tors. eta vs tors. theta energy: -92.062
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1005.930006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.930006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.224686 (E_RNA)
where:
Base-Base interactions energy: -690.324
where: short stacking energy: -274.571
Base-Backbone interact. energy: -1.460
local terms energy: -314.440553
where:
bonds (distance) C4'-P energy: -53.656
bonds (distance) P-C4' energy: -65.130
flat angles C4'-P-C4' energy: -64.910
flat angles P-C4'-P energy: -51.895
tors. eta vs tors. theta energy: -78.849
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -948.164933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.164933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.667940 (E_RNA)
where:
Base-Base interactions energy: -662.469
where: short stacking energy: -281.361
Base-Backbone interact. energy: -0.025
local terms energy: -289.174091
where:
bonds (distance) C4'-P energy: -47.219
bonds (distance) P-C4' energy: -64.658
flat angles C4'-P-C4' energy: -63.074
flat angles P-C4'-P energy: -53.422
tors. eta vs tors. theta energy: -60.801
Dist. restrs. and SS energy: 3.503 (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: 6
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -946.837897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.837897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.707562 (E_RNA)
where:
Base-Base interactions energy: -660.731
where: short stacking energy: -280.996
Base-Backbone interact. energy: 0.608
local terms energy: -287.584852
where:
bonds (distance) C4'-P energy: -48.563
bonds (distance) P-C4' energy: -67.102
flat angles C4'-P-C4' energy: -66.642
flat angles P-C4'-P energy: -39.536
tors. eta vs tors. theta energy: -65.742
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -963.939846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.939846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.091094 (E_RNA)
where:
Base-Base interactions energy: -679.293
where: short stacking energy: -295.761
Base-Backbone interact. energy: -0.468
local terms energy: -284.631354
where:
bonds (distance) C4'-P energy: -44.709
bonds (distance) P-C4' energy: -49.970
flat angles C4'-P-C4' energy: -62.563
flat angles P-C4'-P energy: -47.690
tors. eta vs tors. theta energy: -79.698
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -804.647197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.647197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.571017 (E_RNA)
where:
Base-Base interactions energy: -557.462
where: short stacking energy: -219.912
Base-Backbone interact. energy: 5.057
local terms energy: -255.165962
where:
bonds (distance) C4'-P energy: -64.260
bonds (distance) P-C4' energy: -58.859
flat angles C4'-P-C4' energy: -47.751
flat angles P-C4'-P energy: -33.874
tors. eta vs tors. theta energy: -50.422
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: 10, replica: 5
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -794.546199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.546199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.640161 (E_RNA)
where:
Base-Base interactions energy: -581.476
where: short stacking energy: -229.333
Base-Backbone interact. energy: -0.114
local terms energy: -214.050194
where:
bonds (distance) C4'-P energy: -36.590
bonds (distance) P-C4' energy: -52.287
flat angles C4'-P-C4' energy: -60.686
flat angles P-C4'-P energy: -25.037
tors. eta vs tors. theta energy: -39.450
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1243.216179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.216179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.752809 (E_RNA)
where:
Base-Base interactions energy: -886.409
where: short stacking energy: -355.213
Base-Backbone interact. energy: -0.050
local terms energy: -357.294057
where:
bonds (distance) C4'-P energy: -62.391
bonds (distance) P-C4' energy: -62.272
flat angles C4'-P-C4' energy: -78.429
flat angles P-C4'-P energy: -54.574
tors. eta vs tors. theta energy: -99.628
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1205.319721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.319721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.889828 (E_RNA)
where:
Base-Base interactions energy: -850.616
where: short stacking energy: -326.465
Base-Backbone interact. energy: -1.662
local terms energy: -353.611561
where:
bonds (distance) C4'-P energy: -64.768
bonds (distance) P-C4' energy: -65.746
flat angles C4'-P-C4' energy: -80.546
flat angles P-C4'-P energy: -54.781
tors. eta vs tors. theta energy: -87.771
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1160.656942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.656942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.080268 (E_RNA)
where:
Base-Base interactions energy: -823.740
where: short stacking energy: -329.322
Base-Backbone interact. energy: -1.741
local terms energy: -335.598513
where:
bonds (distance) C4'-P energy: -59.474
bonds (distance) P-C4' energy: -58.735
flat angles C4'-P-C4' energy: -70.897
flat angles P-C4'-P energy: -53.226
tors. eta vs tors. theta energy: -93.266
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1101.182384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.182384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.876776 (E_RNA)
where:
Base-Base interactions energy: -769.754
where: short stacking energy: -298.218
Base-Backbone interact. energy: -1.750
local terms energy: -330.372162
where:
bonds (distance) C4'-P energy: -64.409
bonds (distance) P-C4' energy: -62.596
flat angles C4'-P-C4' energy: -71.722
flat angles P-C4'-P energy: -48.497
tors. eta vs tors. theta energy: -83.148
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1027.403568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.403568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.337956 (E_RNA)
where:
Base-Base interactions energy: -716.939
where: short stacking energy: -290.164
Base-Backbone interact. energy: -1.529
local terms energy: -309.869864
where:
bonds (distance) C4'-P energy: -47.215
bonds (distance) P-C4' energy: -74.654
flat angles C4'-P-C4' energy: -64.403
flat angles P-C4'-P energy: -49.886
tors. eta vs tors. theta energy: -73.711
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -963.798622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.798622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.691774 (E_RNA)
where:
Base-Base interactions energy: -662.807
where: short stacking energy: -280.737
Base-Backbone interact. energy: -0.541
local terms energy: -301.344179
where:
bonds (distance) C4'-P energy: -69.724
bonds (distance) P-C4' energy: -68.528
flat angles C4'-P-C4' energy: -46.932
flat angles P-C4'-P energy: -42.539
tors. eta vs tors. theta energy: -73.621
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -919.311722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.311722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.025863 (E_RNA)
where:
Base-Base interactions energy: -634.989
where: short stacking energy: -273.189
Base-Backbone interact. energy: -0.994
local terms energy: -284.043033
where:
bonds (distance) C4'-P energy: -50.371
bonds (distance) P-C4' energy: -61.979
flat angles C4'-P-C4' energy: -57.625
flat angles P-C4'-P energy: -45.239
tors. eta vs tors. theta energy: -68.830
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -905.933915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.933915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.480521 (E_RNA)
where:
Base-Base interactions energy: -639.620
where: short stacking energy: -253.748
Base-Backbone interact. energy: -0.311
local terms energy: -266.549786
where:
bonds (distance) C4'-P energy: -46.188
bonds (distance) P-C4' energy: -42.745
flat angles C4'-P-C4' energy: -67.229
flat angles P-C4'-P energy: -45.877
tors. eta vs tors. theta energy: -64.511
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -809.631798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.631798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.547409 (E_RNA)
where:
Base-Base interactions energy: -570.510
where: short stacking energy: -233.724
Base-Backbone interact. energy: 1.308
local terms energy: -241.345620
where:
bonds (distance) C4'-P energy: -55.721
bonds (distance) P-C4' energy: -52.852
flat angles C4'-P-C4' energy: -44.058
flat angles P-C4'-P energy: -41.220
tors. eta vs tors. theta energy: -47.494
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -788.990196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.990196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.462856 (E_RNA)
where:
Base-Base interactions energy: -560.441
where: short stacking energy: -231.557
Base-Backbone interact. energy: 3.108
local terms energy: -237.129911
where:
bonds (distance) C4'-P energy: -57.115
bonds (distance) P-C4' energy: -50.941
flat angles C4'-P-C4' energy: -57.350
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -48.830
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: 1, replica: 9
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1229.880270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.880270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.164533 (E_RNA)
where:
Base-Base interactions energy: -867.589
where: short stacking energy: -355.035
Base-Backbone interact. energy: -1.751
local terms energy: -360.824560
where:
bonds (distance) C4'-P energy: -63.051
bonds (distance) P-C4' energy: -74.455
flat angles C4'-P-C4' energy: -74.402
flat angles P-C4'-P energy: -54.160
tors. eta vs tors. theta energy: -94.755
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1211.834179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.834179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.526120 (E_RNA)
where:
Base-Base interactions energy: -867.819
where: short stacking energy: -329.140
Base-Backbone interact. energy: -2.125
local terms energy: -342.581222
where:
bonds (distance) C4'-P energy: -56.390
bonds (distance) P-C4' energy: -71.625
flat angles C4'-P-C4' energy: -69.325
flat angles P-C4'-P energy: -52.101
tors. eta vs tors. theta energy: -93.140
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1161.783021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.783021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.333510 (E_RNA)
where:
Base-Base interactions energy: -806.777
where: short stacking energy: -320.789
Base-Backbone interact. energy: 0.727
local terms energy: -356.283216
where:
bonds (distance) C4'-P energy: -77.334
bonds (distance) P-C4' energy: -59.602
flat angles C4'-P-C4' energy: -81.306
flat angles P-C4'-P energy: -52.566
tors. eta vs tors. theta energy: -85.475
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1122.732708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.732708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.337427 (E_RNA)
where:
Base-Base interactions energy: -802.522
where: short stacking energy: -325.089
Base-Backbone interact. energy: 1.137
local terms energy: -321.953232
where:
bonds (distance) C4'-P energy: -55.979
bonds (distance) P-C4' energy: -67.378
flat angles C4'-P-C4' energy: -71.857
flat angles P-C4'-P energy: -41.810
tors. eta vs tors. theta energy: -84.929
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -1032.372381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.372381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.831133 (E_RNA)
where:
Base-Base interactions energy: -716.240
where: short stacking energy: -302.304
Base-Backbone interact. energy: -0.664
local terms energy: -315.926474
where:
bonds (distance) C4'-P energy: -62.597
bonds (distance) P-C4' energy: -57.357
flat angles C4'-P-C4' energy: -63.063
flat angles P-C4'-P energy: -52.073
tors. eta vs tors. theta energy: -80.836
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -951.612991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.612991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.990610 (E_RNA)
where:
Base-Base interactions energy: -655.409
where: short stacking energy: -263.262
Base-Backbone interact. energy: -0.378
local terms energy: -298.204172
where:
bonds (distance) C4'-P energy: -62.296
bonds (distance) P-C4' energy: -58.440
flat angles C4'-P-C4' energy: -60.690
flat angles P-C4'-P energy: -42.438
tors. eta vs tors. theta energy: -74.341
Dist. restrs. and SS energy: 2.378 (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: 228
Temperature: 1.200000
Total energy: -929.465011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.465011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.050657 (E_RNA)
where:
Base-Base interactions energy: -620.454
where: short stacking energy: -259.555
Base-Backbone interact. energy: -0.845
local terms energy: -308.751427
where:
bonds (distance) C4'-P energy: -56.611
bonds (distance) P-C4' energy: -60.031
flat angles C4'-P-C4' energy: -70.532
flat angles P-C4'-P energy: -51.401
tors. eta vs tors. theta energy: -70.176
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -871.157135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.157135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.969713 (E_RNA)
where:
Base-Base interactions energy: -602.380
where: short stacking energy: -247.099
Base-Backbone interact. energy: 2.122
local terms energy: -271.711745
where:
bonds (distance) C4'-P energy: -51.796
bonds (distance) P-C4' energy: -59.890
flat angles C4'-P-C4' energy: -58.638
flat angles P-C4'-P energy: -32.606
tors. eta vs tors. theta energy: -68.782
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -813.106069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.106069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.163076 (E_RNA)
where:
Base-Base interactions energy: -557.108
where: short stacking energy: -215.206
Base-Backbone interact. energy: -1.158
local terms energy: -255.896853
where:
bonds (distance) C4'-P energy: -50.046
bonds (distance) P-C4' energy: -59.292
flat angles C4'-P-C4' energy: -64.246
flat angles P-C4'-P energy: -35.072
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -775.619173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.619173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.801577 (E_RNA)
where:
Base-Base interactions energy: -538.767
where: short stacking energy: -225.298
Base-Backbone interact. energy: -1.468
local terms energy: -243.566875
where:
bonds (distance) C4'-P energy: -59.438
bonds (distance) P-C4' energy: -46.679
flat angles C4'-P-C4' energy: -56.574
flat angles P-C4'-P energy: -32.879
tors. eta vs tors. theta energy: -47.995
Dist. restrs. and SS energy: 8.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1249.964584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.964584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.185503 (E_RNA)
where:
Base-Base interactions energy: -886.040
where: short stacking energy: -349.705
Base-Backbone interact. energy: -1.276
local terms energy: -362.869218
where:
bonds (distance) C4'-P energy: -63.188
bonds (distance) P-C4' energy: -73.722
flat angles C4'-P-C4' energy: -74.024
flat angles P-C4'-P energy: -60.180
tors. eta vs tors. theta energy: -91.755
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1220.094805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.094805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.679866 (E_RNA)
where:
Base-Base interactions energy: -869.904
where: short stacking energy: -352.511
Base-Backbone interact. energy: 5.536
local terms energy: -356.311516
where:
bonds (distance) C4'-P energy: -66.255
bonds (distance) P-C4' energy: -61.929
flat angles C4'-P-C4' energy: -71.127
flat angles P-C4'-P energy: -55.678
tors. eta vs tors. theta energy: -101.322
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1149.346978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.346978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.971281 (E_RNA)
where:
Base-Base interactions energy: -810.554
where: short stacking energy: -330.143
Base-Backbone interact. energy: -1.047
local terms energy: -338.370198
where:
bonds (distance) C4'-P energy: -67.426
bonds (distance) P-C4' energy: -59.477
flat angles C4'-P-C4' energy: -70.526
flat angles P-C4'-P energy: -48.891
tors. eta vs tors. theta energy: -92.049
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1114.681427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.681427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.087846 (E_RNA)
where:
Base-Base interactions energy: -772.108
where: short stacking energy: -302.651
Base-Backbone interact. energy: -1.358
local terms energy: -341.621328
where:
bonds (distance) C4'-P energy: -63.472
bonds (distance) P-C4' energy: -67.805
flat angles C4'-P-C4' energy: -70.980
flat angles P-C4'-P energy: -56.308
tors. eta vs tors. theta energy: -83.056
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -1081.088266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.088266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.332542 (E_RNA)
where:
Base-Base interactions energy: -749.015
where: short stacking energy: -316.770
Base-Backbone interact. energy: -0.134
local terms energy: -332.182791
where:
bonds (distance) C4'-P energy: -58.366
bonds (distance) P-C4' energy: -70.444
flat angles C4'-P-C4' energy: -67.756
flat angles P-C4'-P energy: -52.192
tors. eta vs tors. theta energy: -83.425
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -967.125215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.125215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.392911 (E_RNA)
where:
Base-Base interactions energy: -666.736
where: short stacking energy: -279.046
Base-Backbone interact. energy: 1.849
local terms energy: -304.506657
where:
bonds (distance) C4'-P energy: -62.981
bonds (distance) P-C4' energy: -40.070
flat angles C4'-P-C4' energy: -72.039
flat angles P-C4'-P energy: -55.788
tors. eta vs tors. theta energy: -73.629
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: 7, replica: 2
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -912.873988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.873988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.696325 (E_RNA)
where:
Base-Base interactions energy: -619.865
where: short stacking energy: -266.516
Base-Backbone interact. energy: -0.309
local terms energy: -293.521946
where:
bonds (distance) C4'-P energy: -60.758
bonds (distance) P-C4' energy: -61.330
flat angles C4'-P-C4' energy: -58.049
flat angles P-C4'-P energy: -48.747
tors. eta vs tors. theta energy: -64.639
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -903.200538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.200538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.404580 (E_RNA)
where:
Base-Base interactions energy: -605.297
where: short stacking energy: -252.960
Base-Backbone interact. energy: -1.127
local terms energy: -298.920735
where:
bonds (distance) C4'-P energy: -59.100
bonds (distance) P-C4' energy: -75.381
flat angles C4'-P-C4' energy: -61.735
flat angles P-C4'-P energy: -42.566
tors. eta vs tors. theta energy: -60.139
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -802.736767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.736767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.056944 (E_RNA)
where:
Base-Base interactions energy: -555.914
where: short stacking energy: -221.084
Base-Backbone interact. energy: -1.977
local terms energy: -248.165928
where:
bonds (distance) C4'-P energy: -51.449
bonds (distance) P-C4' energy: -56.354
flat angles C4'-P-C4' energy: -57.268
flat angles P-C4'-P energy: -39.914
tors. eta vs tors. theta energy: -43.181
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: 10, replica: 3
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -774.832752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.832752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.224576 (E_RNA)
where:
Base-Base interactions energy: -551.128
where: short stacking energy: -214.243
Base-Backbone interact. energy: 1.011
local terms energy: -227.107247
where:
bonds (distance) C4'-P energy: -42.025
bonds (distance) P-C4' energy: -53.212
flat angles C4'-P-C4' energy: -57.041
flat angles P-C4'-P energy: -32.011
tors. eta vs tors. theta energy: -42.819
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: 1, replica: 10
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1252.808666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.808666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.097406 (E_RNA)
where:
Base-Base interactions energy: -895.327
where: short stacking energy: -360.259
Base-Backbone interact. energy: 5.087
local terms energy: -362.857315
where:
bonds (distance) C4'-P energy: -68.232
bonds (distance) P-C4' energy: -54.864
flat angles C4'-P-C4' energy: -81.054
flat angles P-C4'-P energy: -57.467
tors. eta vs tors. theta energy: -101.240
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1192.422528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.422528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.851708 (E_RNA)
where:
Base-Base interactions energy: -862.734
where: short stacking energy: -348.612
Base-Backbone interact. energy: 0.527
local terms energy: -330.644759
where:
bonds (distance) C4'-P energy: -51.686
bonds (distance) P-C4' energy: -64.198
flat angles C4'-P-C4' energy: -78.186
flat angles P-C4'-P energy: -43.427
tors. eta vs tors. theta energy: -93.148
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1142.578659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.578659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.663702 (E_RNA)
where:
Base-Base interactions energy: -790.047
where: short stacking energy: -325.616
Base-Backbone interact. energy: -0.273
local terms energy: -355.343062
where:
bonds (distance) C4'-P energy: -65.876
bonds (distance) P-C4' energy: -73.096
flat angles C4'-P-C4' energy: -73.483
flat angles P-C4'-P energy: -58.215
tors. eta vs tors. theta energy: -84.673
Dist. restrs. and SS energy: 3.085 (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: 4
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1137.729424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.729424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.206782 (E_RNA)
where:
Base-Base interactions energy: -802.747
where: short stacking energy: -328.987
Base-Backbone interact. energy: 1.005
local terms energy: -337.000755
where:
bonds (distance) C4'-P energy: -54.616
bonds (distance) P-C4' energy: -68.107
flat angles C4'-P-C4' energy: -75.966
flat angles P-C4'-P energy: -54.371
tors. eta vs tors. theta energy: -83.941
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1035.791833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.791833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.532244 (E_RNA)
where:
Base-Base interactions energy: -715.350
where: short stacking energy: -309.625
Base-Backbone interact. energy: -0.763
local terms energy: -320.870610
where:
bonds (distance) C4'-P energy: -58.006
bonds (distance) P-C4' energy: -59.551
flat angles C4'-P-C4' energy: -64.520
flat angles P-C4'-P energy: -52.386
tors. eta vs tors. theta energy: -86.407
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -962.115663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.115663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.150573 (E_RNA)
where:
Base-Base interactions energy: -672.896
where: short stacking energy: -273.068
Base-Backbone interact. energy: 1.382
local terms energy: -293.636338
where:
bonds (distance) C4'-P energy: -45.032
bonds (distance) P-C4' energy: -66.985
flat angles C4'-P-C4' energy: -61.233
flat angles P-C4'-P energy: -51.592
tors. eta vs tors. theta energy: -68.794
Dist. restrs. and SS energy: 3.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -932.766997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.766997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.714809 (E_RNA)
where:
Base-Base interactions energy: -641.087
where: short stacking energy: -242.432
Base-Backbone interact. energy: -2.380
local terms energy: -292.095370
where:
bonds (distance) C4'-P energy: -55.313
bonds (distance) P-C4' energy: -66.155
flat angles C4'-P-C4' energy: -64.079
flat angles P-C4'-P energy: -49.061
tors. eta vs tors. theta energy: -57.487
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -909.831580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.831580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.961083 (E_RNA)
where:
Base-Base interactions energy: -614.871
where: short stacking energy: -256.506
Base-Backbone interact. energy: -1.180
local terms energy: -294.909652
where:
bonds (distance) C4'-P energy: -51.260
bonds (distance) P-C4' energy: -59.292
flat angles C4'-P-C4' energy: -67.398
flat angles P-C4'-P energy: -43.103
tors. eta vs tors. theta energy: -73.856
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -829.501501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.501501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.575936 (E_RNA)
where:
Base-Base interactions energy: -579.679
where: short stacking energy: -236.078
Base-Backbone interact. energy: 0.074
local terms energy: -252.971491
where:
bonds (distance) C4'-P energy: -44.524
bonds (distance) P-C4' energy: -43.068
flat angles C4'-P-C4' energy: -66.660
flat angles P-C4'-P energy: -40.948
tors. eta vs tors. theta energy: -57.772
Dist. restrs. and SS energy: 3.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -838.727535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.727535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.896109 (E_RNA)
where:
Base-Base interactions energy: -574.137
where: short stacking energy: -239.533
Base-Backbone interact. energy: 3.718
local terms energy: -269.477524
where:
bonds (distance) C4'-P energy: -49.958
bonds (distance) P-C4' energy: -65.249
flat angles C4'-P-C4' energy: -58.976
flat angles P-C4'-P energy: -40.285
tors. eta vs tors. theta energy: -55.010
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: 1, replica: 10
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1269.121835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.121835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.584217 (E_RNA)
where:
Base-Base interactions energy: -903.417
where: short stacking energy: -371.374
Base-Backbone interact. energy: 1.287
local terms energy: -367.809947
where:
bonds (distance) C4'-P energy: -68.100
bonds (distance) P-C4' energy: -67.849
flat angles C4'-P-C4' energy: -78.865
flat angles P-C4'-P energy: -48.540
tors. eta vs tors. theta energy: -104.456
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1163.676269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.676269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.170859 (E_RNA)
where:
Base-Base interactions energy: -814.405
where: short stacking energy: -333.243
Base-Backbone interact. energy: -2.088
local terms energy: -350.678233
where:
bonds (distance) C4'-P energy: -73.090
bonds (distance) P-C4' energy: -63.513
flat angles C4'-P-C4' energy: -73.226
flat angles P-C4'-P energy: -49.843
tors. eta vs tors. theta energy: -91.006
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: 3, replica: 9
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1158.765651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.765651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.665279 (E_RNA)
where:
Base-Base interactions energy: -812.250
where: short stacking energy: -326.532
Base-Backbone interact. energy: -0.648
local terms energy: -346.766960
where:
bonds (distance) C4'-P energy: -60.146
bonds (distance) P-C4' energy: -66.770
flat angles C4'-P-C4' energy: -73.069
flat angles P-C4'-P energy: -52.316
tors. eta vs tors. theta energy: -94.465
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1151.977641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.977641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.858376 (E_RNA)
where:
Base-Base interactions energy: -815.740
where: short stacking energy: -335.559
Base-Backbone interact. energy: -0.943
local terms energy: -336.175069
where:
bonds (distance) C4'-P energy: -65.531
bonds (distance) P-C4' energy: -68.162
flat angles C4'-P-C4' energy: -68.059
flat angles P-C4'-P energy: -51.638
tors. eta vs tors. theta energy: -82.785
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -1045.527452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.527452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.879239 (E_RNA)
where:
Base-Base interactions energy: -736.366
where: short stacking energy: -296.237
Base-Backbone interact. energy: -1.796
local terms energy: -307.822152
where:
bonds (distance) C4'-P energy: -49.912
bonds (distance) P-C4' energy: -64.728
flat angles C4'-P-C4' energy: -65.661
flat angles P-C4'-P energy: -49.537
tors. eta vs tors. theta energy: -77.985
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -962.963177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.963177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.041633 (E_RNA)
where:
Base-Base interactions energy: -669.504
where: short stacking energy: -267.688
Base-Backbone interact. energy: -0.379
local terms energy: -297.489668
where:
bonds (distance) C4'-P energy: -61.875
bonds (distance) P-C4' energy: -64.705
flat angles C4'-P-C4' energy: -67.394
flat angles P-C4'-P energy: -40.507
tors. eta vs tors. theta energy: -63.008
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.331 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -955.969660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.969660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.794125 (E_RNA)
where:
Base-Base interactions energy: -656.213
where: short stacking energy: -274.842
Base-Backbone interact. energy: 1.361
local terms energy: -301.941618
where:
bonds (distance) C4'-P energy: -57.022
bonds (distance) P-C4' energy: -61.199
flat angles C4'-P-C4' energy: -67.082
flat angles P-C4'-P energy: -53.642
tors. eta vs tors. theta energy: -62.997
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -897.185709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.185709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.694771 (E_RNA)
where:
Base-Base interactions energy: -619.987
where: short stacking energy: -260.123
Base-Backbone interact. energy: -0.217
local terms energy: -278.490580
where:
bonds (distance) C4'-P energy: -55.060
bonds (distance) P-C4' energy: -61.433
flat angles C4'-P-C4' energy: -55.595
flat angles P-C4'-P energy: -35.620
tors. eta vs tors. theta energy: -70.783
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: 9, replica: 5
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -828.066845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.066845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.003143 (E_RNA)
where:
Base-Base interactions energy: -568.401
where: short stacking energy: -225.222
Base-Backbone interact. energy: -2.041
local terms energy: -261.560966
where:
bonds (distance) C4'-P energy: -66.270
bonds (distance) P-C4' energy: -44.424
flat angles C4'-P-C4' energy: -52.500
flat angles P-C4'-P energy: -34.557
tors. eta vs tors. theta energy: -63.810
Dist. restrs. and SS energy: 3.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -777.598290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.598290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.426169 (E_RNA)
where:
Base-Base interactions energy: -539.419
where: short stacking energy: -218.656
Base-Backbone interact. energy: -0.626
local terms energy: -240.381013
where:
bonds (distance) C4'-P energy: -57.464
bonds (distance) P-C4' energy: -53.085
flat angles C4'-P-C4' energy: -63.272
flat angles P-C4'-P energy: -27.586
tors. eta vs tors. theta energy: -38.974
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1264.468010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.468010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.850728 (E_RNA)
where:
Base-Base interactions energy: -907.453
where: short stacking energy: -370.339
Base-Backbone interact. energy: -0.450
local terms energy: -357.133387
where:
bonds (distance) C4'-P energy: -51.938
bonds (distance) P-C4' energy: -64.618
flat angles C4'-P-C4' energy: -78.667
flat angles P-C4'-P energy: -53.183
tors. eta vs tors. theta energy: -108.727
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1186.966796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.966796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.429607 (E_RNA)
where:
Base-Base interactions energy: -842.950
where: short stacking energy: -338.432
Base-Backbone interact. energy: -1.838
local terms energy: -344.641927
where:
bonds (distance) C4'-P energy: -50.463
bonds (distance) P-C4' energy: -71.817
flat angles C4'-P-C4' energy: -76.565
flat angles P-C4'-P energy: -57.597
tors. eta vs tors. theta energy: -88.200
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: 3, replica: 9
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1192.755990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.755990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.134754 (E_RNA)
where:
Base-Base interactions energy: -847.349
where: short stacking energy: -345.197
Base-Backbone interact. energy: -0.768
local terms energy: -345.017432
where:
bonds (distance) C4'-P energy: -73.148
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -67.040
flat angles P-C4'-P energy: -48.425
tors. eta vs tors. theta energy: -99.390
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1135.246715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.246715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.876182 (E_RNA)
where:
Base-Base interactions energy: -794.169
where: short stacking energy: -333.921
Base-Backbone interact. energy: 0.040
local terms energy: -342.260380
where:
bonds (distance) C4'-P energy: -59.256
bonds (distance) P-C4' energy: -66.917
flat angles C4'-P-C4' energy: -70.807
flat angles P-C4'-P energy: -51.678
tors. eta vs tors. theta energy: -93.602
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1004.719462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.719462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.479713 (E_RNA)
where:
Base-Base interactions energy: -695.435
where: short stacking energy: -299.310
Base-Backbone interact. energy: -1.581
local terms energy: -308.463013
where:
bonds (distance) C4'-P energy: -58.306
bonds (distance) P-C4' energy: -62.648
flat angles C4'-P-C4' energy: -67.599
flat angles P-C4'-P energy: -42.712
tors. eta vs tors. theta energy: -77.198
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -959.724536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.724536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.446945 (E_RNA)
where:
Base-Base interactions energy: -664.147
where: short stacking energy: -268.895
Base-Backbone interact. energy: -1.862
local terms energy: -294.437942
where:
bonds (distance) C4'-P energy: -58.161
bonds (distance) P-C4' energy: -55.184
flat angles C4'-P-C4' energy: -63.339
flat angles P-C4'-P energy: -45.144
tors. eta vs tors. theta energy: -72.611
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -905.784823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.784823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.341480 (E_RNA)
where:
Base-Base interactions energy: -629.648
where: short stacking energy: -261.985
Base-Backbone interact. energy: -0.860
local terms energy: -276.833411
where:
bonds (distance) C4'-P energy: -43.727
bonds (distance) P-C4' energy: -59.344
flat angles C4'-P-C4' energy: -56.459
flat angles P-C4'-P energy: -50.255
tors. eta vs tors. theta energy: -67.048
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: 8, replica: 6
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -914.682028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.682028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.248600 (E_RNA)
where:
Base-Base interactions energy: -643.064
where: short stacking energy: -252.951
Base-Backbone interact. energy: -0.928
local terms energy: -271.484810
where:
bonds (distance) C4'-P energy: -50.318
bonds (distance) P-C4' energy: -42.358
flat angles C4'-P-C4' energy: -71.774
flat angles P-C4'-P energy: -45.611
tors. eta vs tors. theta energy: -61.424
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -824.467955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.467955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.779481 (E_RNA)
where:
Base-Base interactions energy: -565.136
where: short stacking energy: -218.445
Base-Backbone interact. energy: -0.978
local terms energy: -261.665830
where:
bonds (distance) C4'-P energy: -62.335
bonds (distance) P-C4' energy: -55.173
flat angles C4'-P-C4' energy: -54.700
flat angles P-C4'-P energy: -41.331
tors. eta vs tors. theta energy: -48.126
Dist. restrs. and SS energy: 3.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -795.096501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.096501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.358428 (E_RNA)
where:
Base-Base interactions energy: -577.184
where: short stacking energy: -228.689
Base-Backbone interact. energy: -0.115
local terms energy: -222.059419
where:
bonds (distance) C4'-P energy: -42.079
bonds (distance) P-C4' energy: -39.265
flat angles C4'-P-C4' energy: -62.802
flat angles P-C4'-P energy: -34.744
tors. eta vs tors. theta energy: -43.169
Dist. restrs. and SS energy: 4.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1267.695506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.695506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.223177 (E_RNA)
where:
Base-Base interactions energy: -886.913
where: short stacking energy: -370.783
Base-Backbone interact. energy: 3.473
local terms energy: -384.783667
where:
bonds (distance) C4'-P energy: -71.130
bonds (distance) P-C4' energy: -68.522
flat angles C4'-P-C4' energy: -85.179
flat angles P-C4'-P energy: -50.976
tors. eta vs tors. theta energy: -108.977
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1179.995563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.995563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.506649 (E_RNA)
where:
Base-Base interactions energy: -827.588
where: short stacking energy: -323.629
Base-Backbone interact. energy: -0.485
local terms energy: -353.433749
where:
bonds (distance) C4'-P energy: -60.598
bonds (distance) P-C4' energy: -65.999
flat angles C4'-P-C4' energy: -80.766
flat angles P-C4'-P energy: -52.466
tors. eta vs tors. theta energy: -93.605
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: 9
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1151.336808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.336808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.438405 (E_RNA)
where:
Base-Base interactions energy: -798.233
where: short stacking energy: -335.341
Base-Backbone interact. energy: -0.792
local terms energy: -353.413342
where:
bonds (distance) C4'-P energy: -59.206
bonds (distance) P-C4' energy: -72.771
flat angles C4'-P-C4' energy: -73.059
flat angles P-C4'-P energy: -57.717
tors. eta vs tors. theta energy: -90.661
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1151.533227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.533227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.663582 (E_RNA)
where:
Base-Base interactions energy: -798.875
where: short stacking energy: -335.428
Base-Backbone interact. energy: -0.945
local terms energy: -352.843635
where:
bonds (distance) C4'-P energy: -58.532
bonds (distance) P-C4' energy: -66.533
flat angles C4'-P-C4' energy: -76.637
flat angles P-C4'-P energy: -54.404
tors. eta vs tors. theta energy: -96.738
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: 5, replica: 1
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -1020.286187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.286187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.376977 (E_RNA)
where:
Base-Base interactions energy: -708.956
where: short stacking energy: -305.485
Base-Backbone interact. energy: -0.124
local terms energy: -315.557836
where:
bonds (distance) C4'-P energy: -64.522
bonds (distance) P-C4' energy: -54.222
flat angles C4'-P-C4' energy: -73.017
flat angles P-C4'-P energy: -52.047
tors. eta vs tors. theta energy: -71.750
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -976.410671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.410671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.702378 (E_RNA)
where:
Base-Base interactions energy: -682.679
where: short stacking energy: -305.830
Base-Backbone interact. energy: -0.440
local terms energy: -293.582731
where:
bonds (distance) C4'-P energy: -49.638
bonds (distance) P-C4' energy: -49.701
flat angles C4'-P-C4' energy: -56.340
flat angles P-C4'-P energy: -51.522
tors. eta vs tors. theta energy: -86.382
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -940.357639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.357639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.677614 (E_RNA)
where:
Base-Base interactions energy: -652.149
where: short stacking energy: -256.242
Base-Backbone interact. energy: -1.115
local terms energy: -287.413390
where:
bonds (distance) C4'-P energy: -49.434
bonds (distance) P-C4' energy: -59.845
flat angles C4'-P-C4' energy: -66.095
flat angles P-C4'-P energy: -45.553
tors. eta vs tors. theta energy: -66.486
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -913.603085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.603085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.077464 (E_RNA)
where:
Base-Base interactions energy: -644.978
where: short stacking energy: -269.574
Base-Backbone interact. energy: 0.295
local terms energy: -272.563941
where:
bonds (distance) C4'-P energy: -58.753
bonds (distance) P-C4' energy: -47.300
flat angles C4'-P-C4' energy: -64.940
flat angles P-C4'-P energy: -37.103
tors. eta vs tors. theta energy: -64.468
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -812.756955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.756955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.154055 (E_RNA)
where:
Base-Base interactions energy: -563.584
where: short stacking energy: -233.863
Base-Backbone interact. energy: 1.788
local terms energy: -254.357407
where:
bonds (distance) C4'-P energy: -56.708
bonds (distance) P-C4' energy: -54.870
flat angles C4'-P-C4' energy: -57.951
flat angles P-C4'-P energy: -31.391
tors. eta vs tors. theta energy: -53.437
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -799.924649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.924649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.767794 (E_RNA)
where:
Base-Base interactions energy: -559.048
where: short stacking energy: -230.151
Base-Backbone interact. energy: 7.967
local terms energy: -253.687123
where:
bonds (distance) C4'-P energy: -54.119
bonds (distance) P-C4' energy: -46.682
flat angles C4'-P-C4' energy: -61.453
flat angles P-C4'-P energy: -35.008
tors. eta vs tors. theta energy: -56.426
Dist. restrs. and SS energy: 4.843 (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: 10
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1231.659277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.659277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.977163 (E_RNA)
where:
Base-Base interactions energy: -871.098
where: short stacking energy: -362.747
Base-Backbone interact. energy: 3.559
local terms energy: -364.438716
where:
bonds (distance) C4'-P energy: -72.129
bonds (distance) P-C4' energy: -62.369
flat angles C4'-P-C4' energy: -74.765
flat angles P-C4'-P energy: -56.348
tors. eta vs tors. theta energy: -98.827
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1162.998852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.998852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.991498 (E_RNA)
where:
Base-Base interactions energy: -811.515
where: short stacking energy: -339.464
Base-Backbone interact. energy: -1.067
local terms energy: -352.410115
where:
bonds (distance) C4'-P energy: -58.511
bonds (distance) P-C4' energy: -67.697
flat angles C4'-P-C4' energy: -74.779
flat angles P-C4'-P energy: -55.311
tors. eta vs tors. theta energy: -96.113
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1147.782807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.782807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.282303 (E_RNA)
where:
Base-Base interactions energy: -808.189
where: short stacking energy: -329.286
Base-Backbone interact. energy: -0.903
local terms energy: -339.189723
where:
bonds (distance) C4'-P energy: -54.793
bonds (distance) P-C4' energy: -76.552
flat angles C4'-P-C4' energy: -64.676
flat angles P-C4'-P energy: -52.263
tors. eta vs tors. theta energy: -90.907
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -1121.653748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.653748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.328682 (E_RNA)
where:
Base-Base interactions energy: -795.426
where: short stacking energy: -313.857
Base-Backbone interact. energy: 2.362
local terms energy: -329.265056
where:
bonds (distance) C4'-P energy: -62.742
bonds (distance) P-C4' energy: -62.454
flat angles C4'-P-C4' energy: -66.608
flat angles P-C4'-P energy: -54.680
tors. eta vs tors. theta energy: -82.781
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -993.296486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.296486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.246732 (E_RNA)
where:
Base-Base interactions energy: -690.760
where: short stacking energy: -288.751
Base-Backbone interact. energy: -0.359
local terms energy: -304.127828
where:
bonds (distance) C4'-P energy: -72.644
bonds (distance) P-C4' energy: -61.239
flat angles C4'-P-C4' energy: -67.677
flat angles P-C4'-P energy: -34.190
tors. eta vs tors. theta energy: -68.378
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: 6, replica: 2
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -937.992873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.992873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.760648 (E_RNA)
where:
Base-Base interactions energy: -624.280
where: short stacking energy: -270.520
Base-Backbone interact. energy: -0.591
local terms energy: -314.889040
where:
bonds (distance) C4'-P energy: -70.668
bonds (distance) P-C4' energy: -65.651
flat angles C4'-P-C4' energy: -58.797
flat angles P-C4'-P energy: -44.716
tors. eta vs tors. theta energy: -75.057
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: 7, replica: 8
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -930.527132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.527132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.331161 (E_RNA)
where:
Base-Base interactions energy: -641.175
where: short stacking energy: -276.394
Base-Backbone interact. energy: -1.975
local terms energy: -288.180657
where:
bonds (distance) C4'-P energy: -51.584
bonds (distance) P-C4' energy: -60.133
flat angles C4'-P-C4' energy: -59.461
flat angles P-C4'-P energy: -44.288
tors. eta vs tors. theta energy: -72.715
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -907.474236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.474236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.512564 (E_RNA)
where:
Base-Base interactions energy: -618.446
where: short stacking energy: -246.781
Base-Backbone interact. energy: -0.729
local terms energy: -290.494785
where:
bonds (distance) C4'-P energy: -61.407
bonds (distance) P-C4' energy: -64.667
flat angles C4'-P-C4' energy: -67.620
flat angles P-C4'-P energy: -36.367
tors. eta vs tors. theta energy: -60.434
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -817.368999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.368999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.394353 (E_RNA)
where:
Base-Base interactions energy: -577.932
where: short stacking energy: -234.555
Base-Backbone interact. energy: 2.222
local terms energy: -242.684566
where:
bonds (distance) C4'-P energy: -42.956
bonds (distance) P-C4' energy: -52.769
flat angles C4'-P-C4' energy: -59.262
flat angles P-C4'-P energy: -46.697
tors. eta vs tors. theta energy: -41.001
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -766.449395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.449395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.873186 (E_RNA)
where:
Base-Base interactions energy: -520.295
where: short stacking energy: -221.086
Base-Backbone interact. energy: 0.324
local terms energy: -254.902878
where:
bonds (distance) C4'-P energy: -54.975
bonds (distance) P-C4' energy: -43.490
flat angles C4'-P-C4' energy: -62.981
flat angles P-C4'-P energy: -39.484
tors. eta vs tors. theta energy: -53.973
Dist. restrs. and SS energy: 8.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1244.007544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.007544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.835003 (E_RNA)
where:
Base-Base interactions energy: -871.908
where: short stacking energy: -350.727
Base-Backbone interact. energy: 3.211
local terms energy: -376.137916
where:
bonds (distance) C4'-P energy: -65.243
bonds (distance) P-C4' energy: -67.129
flat angles C4'-P-C4' energy: -80.985
flat angles P-C4'-P energy: -61.498
tors. eta vs tors. theta energy: -101.284
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1189.568389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.568389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.922339 (E_RNA)
where:
Base-Base interactions energy: -839.976
where: short stacking energy: -341.400
Base-Backbone interact. energy: 0.891
local terms energy: -350.837318
where:
bonds (distance) C4'-P energy: -65.630
bonds (distance) P-C4' energy: -71.188
flat angles C4'-P-C4' energy: -68.327
flat angles P-C4'-P energy: -52.267
tors. eta vs tors. theta energy: -93.424
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1169.026373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.026373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.218585 (E_RNA)
where:
Base-Base interactions energy: -828.504
where: short stacking energy: -340.320
Base-Backbone interact. energy: -0.145
local terms energy: -343.569593
where:
bonds (distance) C4'-P energy: -57.037
bonds (distance) P-C4' energy: -68.191
flat angles C4'-P-C4' energy: -67.882
flat angles P-C4'-P energy: -49.080
tors. eta vs tors. theta energy: -101.380
Dist. restrs. and SS energy: 3.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1157.688474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.688474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.839487 (E_RNA)
where:
Base-Base interactions energy: -823.005
where: short stacking energy: -341.810
Base-Backbone interact. energy: -0.703
local terms energy: -335.132201
where:
bonds (distance) C4'-P energy: -56.757
bonds (distance) P-C4' energy: -61.174
flat angles C4'-P-C4' energy: -72.887
flat angles P-C4'-P energy: -49.025
tors. eta vs tors. theta energy: -95.290
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -993.086472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.086472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.406255 (E_RNA)
where:
Base-Base interactions energy: -681.477
where: short stacking energy: -287.923
Base-Backbone interact. energy: -1.693
local terms energy: -310.236255
where:
bonds (distance) C4'-P energy: -55.236
bonds (distance) P-C4' energy: -59.502
flat angles C4'-P-C4' energy: -71.170
flat angles P-C4'-P energy: -45.751
tors. eta vs tors. theta energy: -78.576
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -971.554996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.554996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.907675 (E_RNA)
where:
Base-Base interactions energy: -677.224
where: short stacking energy: -287.338
Base-Backbone interact. energy: -1.446
local terms energy: -293.236993
where:
bonds (distance) C4'-P energy: -62.740
bonds (distance) P-C4' energy: -46.892
flat angles C4'-P-C4' energy: -62.118
flat angles P-C4'-P energy: -48.167
tors. eta vs tors. theta energy: -73.320
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -906.904384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.904384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.027168 (E_RNA)
where:
Base-Base interactions energy: -612.355
where: short stacking energy: -261.394
Base-Backbone interact. energy: 0.924
local terms energy: -296.596095
where:
bonds (distance) C4'-P energy: -57.058
bonds (distance) P-C4' energy: -67.368
flat angles C4'-P-C4' energy: -61.384
flat angles P-C4'-P energy: -49.970
tors. eta vs tors. theta energy: -60.816
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -915.183672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.183672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.002558 (E_RNA)
where:
Base-Base interactions energy: -638.964
where: short stacking energy: -243.420
Base-Backbone interact. energy: -1.483
local terms energy: -275.555439
where:
bonds (distance) C4'-P energy: -59.649
bonds (distance) P-C4' energy: -60.882
flat angles C4'-P-C4' energy: -48.429
flat angles P-C4'-P energy: -40.675
tors. eta vs tors. theta energy: -65.922
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: 9, replica: 3
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -837.860315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.860315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.542362 (E_RNA)
where:
Base-Base interactions energy: -587.489
where: short stacking energy: -267.032
Base-Backbone interact. energy: -0.301
local terms energy: -255.751704
where:
bonds (distance) C4'-P energy: -43.907
bonds (distance) P-C4' energy: -58.048
flat angles C4'-P-C4' energy: -69.210
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -60.234
Dist. restrs. and SS energy: 5.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -817.411627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.411627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.653375 (E_RNA)
where:
Base-Base interactions energy: -581.481
where: short stacking energy: -238.568
Base-Backbone interact. energy: 8.438
local terms energy: -250.611004
where:
bonds (distance) C4'-P energy: -53.532
bonds (distance) P-C4' energy: -52.729
flat angles C4'-P-C4' energy: -53.156
flat angles P-C4'-P energy: -35.854
tors. eta vs tors. theta energy: -55.339
Dist. restrs. and SS energy: 6.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1232.390069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.390069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.448818 (E_RNA)
where:
Base-Base interactions energy: -869.902
where: short stacking energy: -375.954
Base-Backbone interact. energy: -0.332
local terms energy: -363.214947
where:
bonds (distance) C4'-P energy: -69.313
bonds (distance) P-C4' energy: -65.979
flat angles C4'-P-C4' energy: -75.378
flat angles P-C4'-P energy: -47.544
tors. eta vs tors. theta energy: -105.002
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1196.566326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.566326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.130170 (E_RNA)
where:
Base-Base interactions energy: -842.193
where: short stacking energy: -358.465
Base-Backbone interact. energy: -0.568
local terms energy: -354.369705
where:
bonds (distance) C4'-P energy: -66.576
bonds (distance) P-C4' energy: -68.307
flat angles C4'-P-C4' energy: -69.272
flat angles P-C4'-P energy: -50.767
tors. eta vs tors. theta energy: -99.448
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1137.919287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.919287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.336317 (E_RNA)
where:
Base-Base interactions energy: -788.396
where: short stacking energy: -314.456
Base-Backbone interact. energy: -1.423
local terms energy: -355.517173
where:
bonds (distance) C4'-P energy: -69.862
bonds (distance) P-C4' energy: -63.034
flat angles C4'-P-C4' energy: -75.886
flat angles P-C4'-P energy: -56.682
tors. eta vs tors. theta energy: -90.053
Dist. restrs. and SS energy: 7.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1140.203706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.203706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.787847 (E_RNA)
where:
Base-Base interactions energy: -811.819
where: short stacking energy: -314.148
Base-Backbone interact. energy: 1.638
local terms energy: -331.607444
where:
bonds (distance) C4'-P energy: -56.251
bonds (distance) P-C4' energy: -65.838
flat angles C4'-P-C4' energy: -72.232
flat angles P-C4'-P energy: -46.209
tors. eta vs tors. theta energy: -91.077
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: 5, replica: 8
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -993.340460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.340460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.716552 (E_RNA)
where:
Base-Base interactions energy: -675.719
where: short stacking energy: -288.338
Base-Backbone interact. energy: -0.412
local terms energy: -320.112026
where:
bonds (distance) C4'-P energy: -63.847
bonds (distance) P-C4' energy: -69.245
flat angles C4'-P-C4' energy: -63.756
flat angles P-C4'-P energy: -45.622
tors. eta vs tors. theta energy: -77.641
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -986.033976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.033976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.342093 (E_RNA)
where:
Base-Base interactions energy: -671.592
where: short stacking energy: -283.137
Base-Backbone interact. energy: 0.212
local terms energy: -315.613036
where:
bonds (distance) C4'-P energy: -51.279
bonds (distance) P-C4' energy: -65.004
flat angles C4'-P-C4' energy: -68.235
flat angles P-C4'-P energy: -49.577
tors. eta vs tors. theta energy: -81.517
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -934.401667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.401667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.755576 (E_RNA)
where:
Base-Base interactions energy: -640.979
where: short stacking energy: -275.832
Base-Backbone interact. energy: -0.584
local terms energy: -294.619343
where:
bonds (distance) C4'-P energy: -51.633
bonds (distance) P-C4' energy: -63.348
flat angles C4'-P-C4' energy: -62.130
flat angles P-C4'-P energy: -47.008
tors. eta vs tors. theta energy: -70.500
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -882.765899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.765899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.709730 (E_RNA)
where:
Base-Base interactions energy: -621.298
where: short stacking energy: -258.409
Base-Backbone interact. energy: -0.521
local terms energy: -261.890673
where:
bonds (distance) C4'-P energy: -52.955
bonds (distance) P-C4' energy: -42.006
flat angles C4'-P-C4' energy: -67.434
flat angles P-C4'-P energy: -38.424
tors. eta vs tors. theta energy: -61.072
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -825.727263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.727263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.714038 (E_RNA)
where:
Base-Base interactions energy: -571.056
where: short stacking energy: -222.229
Base-Backbone interact. energy: 2.088
local terms energy: -263.746535
where:
bonds (distance) C4'-P energy: -51.371
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -55.998
flat angles P-C4'-P energy: -42.035
tors. eta vs tors. theta energy: -57.328
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: 10, replica: 5
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -792.781020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.781020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.502514 (E_RNA)
where:
Base-Base interactions energy: -556.990
where: short stacking energy: -224.783
Base-Backbone interact. energy: 0.929
local terms energy: -241.441517
where:
bonds (distance) C4'-P energy: -38.501
bonds (distance) P-C4' energy: -57.555
flat angles C4'-P-C4' energy: -51.431
flat angles P-C4'-P energy: -34.878
tors. eta vs tors. theta energy: -59.077
Dist. restrs. and SS energy: 4.721 (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: 10
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1237.167183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.167183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.424548 (E_RNA)
where:
Base-Base interactions energy: -871.257
where: short stacking energy: -362.825
Base-Backbone interact. energy: -0.650
local terms energy: -365.517165
where:
bonds (distance) C4'-P energy: -62.423
bonds (distance) P-C4' energy: -66.376
flat angles C4'-P-C4' energy: -76.048
flat angles P-C4'-P energy: -56.513
tors. eta vs tors. theta energy: -104.156
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1207.885280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.885280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.367478 (E_RNA)
where:
Base-Base interactions energy: -847.070
where: short stacking energy: -355.475
Base-Backbone interact. energy: -0.822
local terms energy: -360.474866
where:
bonds (distance) C4'-P energy: -68.447
bonds (distance) P-C4' energy: -67.814
flat angles C4'-P-C4' energy: -75.499
flat angles P-C4'-P energy: -45.089
tors. eta vs tors. theta energy: -103.626
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -1139.111800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.111800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.682760 (E_RNA)
where:
Base-Base interactions energy: -810.210
where: short stacking energy: -324.528
Base-Backbone interact. energy: -1.552
local terms energy: -334.920627
where:
bonds (distance) C4'-P energy: -57.897
bonds (distance) P-C4' energy: -60.895
flat angles C4'-P-C4' energy: -65.403
flat angles P-C4'-P energy: -52.266
tors. eta vs tors. theta energy: -98.460
Dist. restrs. and SS energy: 7.571 (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: 4
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1107.526536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.526536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.284692 (E_RNA)
where:
Base-Base interactions energy: -791.244
where: short stacking energy: -309.890
Base-Backbone interact. energy: -0.691
local terms energy: -316.349614
where:
bonds (distance) C4'-P energy: -60.726
bonds (distance) P-C4' energy: -62.716
flat angles C4'-P-C4' energy: -65.842
flat angles P-C4'-P energy: -49.535
tors. eta vs tors. theta energy: -77.531
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -1011.330007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.330007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.982627 (E_RNA)
where:
Base-Base interactions energy: -707.972
where: short stacking energy: -313.054
Base-Backbone interact. energy: 0.713
local terms energy: -307.724213
where:
bonds (distance) C4'-P energy: -52.529
bonds (distance) P-C4' energy: -53.828
flat angles C4'-P-C4' energy: -66.591
flat angles P-C4'-P energy: -48.694
tors. eta vs tors. theta energy: -86.083
Dist. restrs. and SS energy: 3.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -950.311855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.311855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.190127 (E_RNA)
where:
Base-Base interactions energy: -665.475
where: short stacking energy: -270.135
Base-Backbone interact. energy: -3.070
local terms energy: -282.644399
where:
bonds (distance) C4'-P energy: -58.141
bonds (distance) P-C4' energy: -64.661
flat angles C4'-P-C4' energy: -57.971
flat angles P-C4'-P energy: -40.168
tors. eta vs tors. theta energy: -61.704
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -957.764413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.764413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.385934 (E_RNA)
where:
Base-Base interactions energy: -646.561
where: short stacking energy: -278.008
Base-Backbone interact. energy: 1.416
local terms energy: -313.240848
where:
bonds (distance) C4'-P energy: -57.367
bonds (distance) P-C4' energy: -62.923
flat angles C4'-P-C4' energy: -68.326
flat angles P-C4'-P energy: -46.515
tors. eta vs tors. theta energy: -78.110
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -900.962809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.962809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.772092 (E_RNA)
where:
Base-Base interactions energy: -625.811
where: short stacking energy: -266.885
Base-Backbone interact. energy: -0.739
local terms energy: -275.222556
where:
bonds (distance) C4'-P energy: -53.755
bonds (distance) P-C4' energy: -52.686
flat angles C4'-P-C4' energy: -66.842
flat angles P-C4'-P energy: -39.254
tors. eta vs tors. theta energy: -62.686
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -850.442935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.442935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.466235 (E_RNA)
where:
Base-Base interactions energy: -599.161
where: short stacking energy: -252.095
Base-Backbone interact. energy: 0.510
local terms energy: -253.815064
where:
bonds (distance) C4'-P energy: -50.772
bonds (distance) P-C4' energy: -60.526
flat angles C4'-P-C4' energy: -44.473
flat angles P-C4'-P energy: -37.569
tors. eta vs tors. theta energy: -60.475
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -821.876271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.876271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.671743 (E_RNA)
where:
Base-Base interactions energy: -581.995
where: short stacking energy: -233.163
Base-Backbone interact. energy: 2.095
local terms energy: -243.771165
where:
bonds (distance) C4'-P energy: -58.691
bonds (distance) P-C4' energy: -58.102
flat angles C4'-P-C4' energy: -45.572
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -56.363
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: 1, replica: 10
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1228.888463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.888463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.081164 (E_RNA)
where:
Base-Base interactions energy: -857.088
where: short stacking energy: -348.770
Base-Backbone interact. energy: -1.407
local terms energy: -371.789304
where:
bonds (distance) C4'-P energy: -70.651
bonds (distance) P-C4' energy: -67.805
flat angles C4'-P-C4' energy: -79.827
flat angles P-C4'-P energy: -49.213
tors. eta vs tors. theta energy: -104.294
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1185.877537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.877537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.364017 (E_RNA)
where:
Base-Base interactions energy: -832.002
where: short stacking energy: -344.451
Base-Backbone interact. energy: 0.804
local terms energy: -355.165728
where:
bonds (distance) C4'-P energy: -63.275
bonds (distance) P-C4' energy: -69.659
flat angles C4'-P-C4' energy: -73.313
flat angles P-C4'-P energy: -55.979
tors. eta vs tors. theta energy: -92.939
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1167.794558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.794558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.427161 (E_RNA)
where:
Base-Base interactions energy: -830.183
where: short stacking energy: -348.640
Base-Backbone interact. energy: -1.739
local terms energy: -337.811974
where:
bonds (distance) C4'-P energy: -60.346
bonds (distance) P-C4' energy: -59.087
flat angles C4'-P-C4' energy: -77.352
flat angles P-C4'-P energy: -47.728
tors. eta vs tors. theta energy: -93.298
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1095.252005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.252005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.200800 (E_RNA)
where:
Base-Base interactions energy: -763.674
where: short stacking energy: -299.884
Base-Backbone interact. energy: 2.472
local terms energy: -335.998487
where:
bonds (distance) C4'-P energy: -60.002
bonds (distance) P-C4' energy: -67.447
flat angles C4'-P-C4' energy: -70.963
flat angles P-C4'-P energy: -52.410
tors. eta vs tors. theta energy: -85.178
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: 5, replica: 8
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -1004.122893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.122893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.991288 (E_RNA)
where:
Base-Base interactions energy: -686.926
where: short stacking energy: -283.977
Base-Backbone interact. energy: -0.986
local terms energy: -318.079211
where:
bonds (distance) C4'-P energy: -48.833
bonds (distance) P-C4' energy: -63.613
flat angles C4'-P-C4' energy: -69.889
flat angles P-C4'-P energy: -50.293
tors. eta vs tors. theta energy: -85.451
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: 6, replica: 6
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -973.668749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.668749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.641471 (E_RNA)
where:
Base-Base interactions energy: -660.067
where: short stacking energy: -284.475
Base-Backbone interact. energy: 2.819
local terms energy: -317.797645
where:
bonds (distance) C4'-P energy: -61.869
bonds (distance) P-C4' energy: -57.077
flat angles C4'-P-C4' energy: -67.839
flat angles P-C4'-P energy: -47.407
tors. eta vs tors. theta energy: -83.606
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -958.026102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.026102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.605770 (E_RNA)
where:
Base-Base interactions energy: -664.026
where: short stacking energy: -285.450
Base-Backbone interact. energy: -0.534
local terms energy: -294.307217
where:
bonds (distance) C4'-P energy: -54.341
bonds (distance) P-C4' energy: -62.989
flat angles C4'-P-C4' energy: -64.806
flat angles P-C4'-P energy: -38.893
tors. eta vs tors. theta energy: -73.278
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -882.373672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.373672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.111427 (E_RNA)
where:
Base-Base interactions energy: -617.281
where: short stacking energy: -251.833
Base-Backbone interact. energy: -0.360
local terms energy: -266.470666
where:
bonds (distance) C4'-P energy: -62.380
bonds (distance) P-C4' energy: -49.108
flat angles C4'-P-C4' energy: -59.181
flat angles P-C4'-P energy: -32.255
tors. eta vs tors. theta energy: -63.546
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -866.554810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.554810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.639017 (E_RNA)
where:
Base-Base interactions energy: -593.854
where: short stacking energy: -236.276
Base-Backbone interact. energy: -1.832
local terms energy: -271.952848
where:
bonds (distance) C4'-P energy: -53.452
bonds (distance) P-C4' energy: -65.206
flat angles C4'-P-C4' energy: -58.743
flat angles P-C4'-P energy: -33.153
tors. eta vs tors. theta energy: -61.398
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -805.001112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.001112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.374714 (E_RNA)
where:
Base-Base interactions energy: -583.161
where: short stacking energy: -261.571
Base-Backbone interact. energy: -1.491
local terms energy: -222.722502
where:
bonds (distance) C4'-P energy: -27.884
bonds (distance) P-C4' energy: -50.344
flat angles C4'-P-C4' energy: -53.306
flat angles P-C4'-P energy: -31.884
tors. eta vs tors. theta energy: -59.305
Dist. restrs. and SS energy: 2.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1225.393461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.393461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.635736 (E_RNA)
where:
Base-Base interactions energy: -857.626
where: short stacking energy: -361.042
Base-Backbone interact. energy: 0.256
local terms energy: -368.914305
where:
bonds (distance) C4'-P energy: -61.721
bonds (distance) P-C4' energy: -74.089
flat angles C4'-P-C4' energy: -74.868
flat angles P-C4'-P energy: -55.722
tors. eta vs tors. theta energy: -102.514
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1165.150378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.150378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.218460 (E_RNA)
where:
Base-Base interactions energy: -814.815
where: short stacking energy: -348.661
Base-Backbone interact. energy: -1.037
local terms energy: -350.692974
where:
bonds (distance) C4'-P energy: -70.629
bonds (distance) P-C4' energy: -63.657
flat angles C4'-P-C4' energy: -75.216
flat angles P-C4'-P energy: -49.457
tors. eta vs tors. theta energy: -91.734
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -1152.111943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.111943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.432291 (E_RNA)
where:
Base-Base interactions energy: -808.173
where: short stacking energy: -331.724
Base-Backbone interact. energy: -1.289
local terms energy: -343.970181
where:
bonds (distance) C4'-P energy: -59.572
bonds (distance) P-C4' energy: -68.393
flat angles C4'-P-C4' energy: -75.503
flat angles P-C4'-P energy: -48.412
tors. eta vs tors. theta energy: -92.090
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -1130.614953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.614953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.215234 (E_RNA)
where:
Base-Base interactions energy: -788.978
where: short stacking energy: -347.344
Base-Backbone interact. energy: -0.880
local terms energy: -343.356921
where:
bonds (distance) C4'-P energy: -55.413
bonds (distance) P-C4' energy: -74.832
flat angles C4'-P-C4' energy: -66.273
flat angles P-C4'-P energy: -49.831
tors. eta vs tors. theta energy: -97.008
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -1004.614605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.614605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.440898 (E_RNA)
where:
Base-Base interactions energy: -673.912
where: short stacking energy: -298.225
Base-Backbone interact. energy: -0.490
local terms energy: -332.039794
where:
bonds (distance) C4'-P energy: -67.680
bonds (distance) P-C4' energy: -69.629
flat angles C4'-P-C4' energy: -76.663
flat angles P-C4'-P energy: -36.862
tors. eta vs tors. theta energy: -81.207
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -993.078222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.078222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.730818 (E_RNA)
where:
Base-Base interactions energy: -690.768
where: short stacking energy: -313.074
Base-Backbone interact. energy: 1.055
local terms energy: -304.018043
where:
bonds (distance) C4'-P energy: -53.918
bonds (distance) P-C4' energy: -60.444
flat angles C4'-P-C4' energy: -69.279
flat angles P-C4'-P energy: -45.439
tors. eta vs tors. theta energy: -74.938
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -969.881371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.881371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.059482 (E_RNA)
where:
Base-Base interactions energy: -670.923
where: short stacking energy: -284.457
Base-Backbone interact. energy: -1.344
local terms energy: -298.792411
where:
bonds (distance) C4'-P energy: -60.608
bonds (distance) P-C4' energy: -69.255
flat angles C4'-P-C4' energy: -58.806
flat angles P-C4'-P energy: -41.794
tors. eta vs tors. theta energy: -68.329
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -873.563957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.563957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.553098 (E_RNA)
where:
Base-Base interactions energy: -597.974
where: short stacking energy: -255.472
Base-Backbone interact. energy: -0.025
local terms energy: -276.553912
where:
bonds (distance) C4'-P energy: -57.328
bonds (distance) P-C4' energy: -53.962
flat angles C4'-P-C4' energy: -50.621
flat angles P-C4'-P energy: -47.877
tors. eta vs tors. theta energy: -66.765
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -854.191651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.191651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.916534 (E_RNA)
where:
Base-Base interactions energy: -595.275
where: short stacking energy: -260.680
Base-Backbone interact. energy: 2.658
local terms energy: -263.299557
where:
bonds (distance) C4'-P energy: -52.206
bonds (distance) P-C4' energy: -46.076
flat angles C4'-P-C4' energy: -67.128
flat angles P-C4'-P energy: -29.639
tors. eta vs tors. theta energy: -68.250
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -797.473375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.473375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.191569 (E_RNA)
where:
Base-Base interactions energy: -554.400
where: short stacking energy: -220.765
Base-Backbone interact. energy: -1.481
local terms energy: -252.310138
where:
bonds (distance) C4'-P energy: -40.090
bonds (distance) P-C4' energy: -58.342
flat angles C4'-P-C4' energy: -65.356
flat angles P-C4'-P energy: -37.409
tors. eta vs tors. theta energy: -51.113
Dist. restrs. and SS energy: 10.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1224.315714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.315714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.752226 (E_RNA)
where:
Base-Base interactions energy: -851.663
where: short stacking energy: -348.548
Base-Backbone interact. energy: 2.985
local terms energy: -376.073945
where:
bonds (distance) C4'-P energy: -73.600
bonds (distance) P-C4' energy: -73.579
flat angles C4'-P-C4' energy: -77.522
flat angles P-C4'-P energy: -53.667
tors. eta vs tors. theta energy: -97.706
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1164.315793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.315793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.563363 (E_RNA)
where:
Base-Base interactions energy: -809.166
where: short stacking energy: -324.090
Base-Backbone interact. energy: -2.418
local terms energy: -352.980125
where:
bonds (distance) C4'-P energy: -67.610
bonds (distance) P-C4' energy: -73.600
flat angles C4'-P-C4' energy: -76.264
flat angles P-C4'-P energy: -51.113
tors. eta vs tors. theta energy: -84.393
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1151.853415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.853415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.956772 (E_RNA)
where:
Base-Base interactions energy: -804.505
where: short stacking energy: -335.740
Base-Backbone interact. energy: -0.441
local terms energy: -349.011013
where:
bonds (distance) C4'-P energy: -57.843
bonds (distance) P-C4' energy: -69.547
flat angles C4'-P-C4' energy: -66.849
flat angles P-C4'-P energy: -57.566
tors. eta vs tors. theta energy: -97.206
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: 4, replica: 7
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1125.738848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.738848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.641822 (E_RNA)
where:
Base-Base interactions energy: -782.280
where: short stacking energy: -323.878
Base-Backbone interact. energy: -2.336
local terms energy: -342.026194
where:
bonds (distance) C4'-P energy: -61.172
bonds (distance) P-C4' energy: -64.762
flat angles C4'-P-C4' energy: -66.511
flat angles P-C4'-P energy: -54.860
tors. eta vs tors. theta energy: -94.721
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1012.364696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.364696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.640194 (E_RNA)
where:
Base-Base interactions energy: -697.449
where: short stacking energy: -302.583
Base-Backbone interact. energy: -0.250
local terms energy: -316.571864
where:
bonds (distance) C4'-P energy: -60.673
bonds (distance) P-C4' energy: -61.814
flat angles C4'-P-C4' energy: -58.525
flat angles P-C4'-P energy: -59.050
tors. eta vs tors. theta energy: -76.510
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -955.135728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.135728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.639393 (E_RNA)
where:
Base-Base interactions energy: -655.143
where: short stacking energy: -268.473
Base-Backbone interact. energy: -0.763
local terms energy: -299.733348
where:
bonds (distance) C4'-P energy: -52.291
bonds (distance) P-C4' energy: -55.722
flat angles C4'-P-C4' energy: -73.447
flat angles P-C4'-P energy: -51.109
tors. eta vs tors. theta energy: -67.165
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -932.166780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.166780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.836407 (E_RNA)
where:
Base-Base interactions energy: -625.183
where: short stacking energy: -277.016
Base-Backbone interact. energy: -1.717
local terms energy: -305.936087
where:
bonds (distance) C4'-P energy: -53.666
bonds (distance) P-C4' energy: -67.954
flat angles C4'-P-C4' energy: -62.890
flat angles P-C4'-P energy: -48.406
tors. eta vs tors. theta energy: -73.019
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -888.785072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.785072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.848266 (E_RNA)
where:
Base-Base interactions energy: -610.444
where: short stacking energy: -257.349
Base-Backbone interact. energy: -0.859
local terms energy: -278.967170
where:
bonds (distance) C4'-P energy: -52.974
bonds (distance) P-C4' energy: -59.369
flat angles C4'-P-C4' energy: -59.563
flat angles P-C4'-P energy: -42.828
tors. eta vs tors. theta energy: -64.233
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -857.915767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.915767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.943513 (E_RNA)
where:
Base-Base interactions energy: -604.032
where: short stacking energy: -246.631
Base-Backbone interact. energy: 1.000
local terms energy: -255.911668
where:
bonds (distance) C4'-P energy: -50.934
bonds (distance) P-C4' energy: -57.989
flat angles C4'-P-C4' energy: -60.059
flat angles P-C4'-P energy: -29.923
tors. eta vs tors. theta energy: -57.006
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -798.760635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.760635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.485549 (E_RNA)
where:
Base-Base interactions energy: -555.740
where: short stacking energy: -246.495
Base-Backbone interact. energy: 0.368
local terms energy: -248.113631
where:
bonds (distance) C4'-P energy: -41.145
bonds (distance) P-C4' energy: -61.986
flat angles C4'-P-C4' energy: -49.160
flat angles P-C4'-P energy: -37.745
tors. eta vs tors. theta energy: -58.077
Dist. restrs. and SS energy: 4.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1239.589763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.589763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.925896 (E_RNA)
where:
Base-Base interactions energy: -868.368
where: short stacking energy: -358.589
Base-Backbone interact. energy: -2.097
local terms energy: -369.460985
where:
bonds (distance) C4'-P energy: -61.719
bonds (distance) P-C4' energy: -69.694
flat angles C4'-P-C4' energy: -80.030
flat angles P-C4'-P energy: -55.551
tors. eta vs tors. theta energy: -102.466
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1192.860600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.860600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.741306 (E_RNA)
where:
Base-Base interactions energy: -827.045
where: short stacking energy: -340.488
Base-Backbone interact. energy: -1.186
local terms energy: -365.510436
where:
bonds (distance) C4'-P energy: -64.732
bonds (distance) P-C4' energy: -73.517
flat angles C4'-P-C4' energy: -79.276
flat angles P-C4'-P energy: -53.788
tors. eta vs tors. theta energy: -94.197
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1176.260342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.260342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.664345 (E_RNA)
where:
Base-Base interactions energy: -833.569
where: short stacking energy: -350.053
Base-Backbone interact. energy: -0.492
local terms energy: -342.603986
where:
bonds (distance) C4'-P energy: -63.164
bonds (distance) P-C4' energy: -61.966
flat angles C4'-P-C4' energy: -72.975
flat angles P-C4'-P energy: -51.928
tors. eta vs tors. theta energy: -92.571
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1131.763303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.763303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.406776 (E_RNA)
where:
Base-Base interactions energy: -783.449
where: short stacking energy: -326.062
Base-Backbone interact. energy: -0.503
local terms energy: -348.454698
where:
bonds (distance) C4'-P energy: -63.900
bonds (distance) P-C4' energy: -66.400
flat angles C4'-P-C4' energy: -74.758
flat angles P-C4'-P energy: -56.396
tors. eta vs tors. theta energy: -87.002
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1031.552030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.552030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.707402 (E_RNA)
where:
Base-Base interactions energy: -698.079
where: short stacking energy: -291.252
Base-Backbone interact. energy: -1.501
local terms energy: -333.128245
where:
bonds (distance) C4'-P energy: -61.511
bonds (distance) P-C4' energy: -71.213
flat angles C4'-P-C4' energy: -71.950
flat angles P-C4'-P energy: -47.143
tors. eta vs tors. theta energy: -81.310
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: 6, replica: 1
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -947.519341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.519341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.384791 (E_RNA)
where:
Base-Base interactions energy: -635.746
where: short stacking energy: -259.347
Base-Backbone interact. energy: 0.759
local terms energy: -313.398285
where:
bonds (distance) C4'-P energy: -62.345
bonds (distance) P-C4' energy: -71.421
flat angles C4'-P-C4' energy: -66.244
flat angles P-C4'-P energy: -45.194
tors. eta vs tors. theta energy: -68.194
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -956.703934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.703934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.088301 (E_RNA)
where:
Base-Base interactions energy: -671.669
where: short stacking energy: -285.760
Base-Backbone interact. energy: 0.414
local terms energy: -285.833131
where:
bonds (distance) C4'-P energy: -67.058
bonds (distance) P-C4' energy: -45.588
flat angles C4'-P-C4' energy: -57.084
flat angles P-C4'-P energy: -40.897
tors. eta vs tors. theta energy: -75.207
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -911.210905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.210905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.766035 (E_RNA)
where:
Base-Base interactions energy: -616.974
where: short stacking energy: -256.406
Base-Backbone interact. energy: -0.419
local terms energy: -295.914814
where:
bonds (distance) C4'-P energy: -61.349
bonds (distance) P-C4' energy: -64.948
flat angles C4'-P-C4' energy: -69.348
flat angles P-C4'-P energy: -37.511
tors. eta vs tors. theta energy: -62.758
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -847.933813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.933813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.606720 (E_RNA)
where:
Base-Base interactions energy: -570.505
where: short stacking energy: -223.401
Base-Backbone interact. energy: 1.465
local terms energy: -284.566760
where:
bonds (distance) C4'-P energy: -49.424
bonds (distance) P-C4' energy: -67.149
flat angles C4'-P-C4' energy: -67.289
flat angles P-C4'-P energy: -49.703
tors. eta vs tors. theta energy: -51.002
Dist. restrs. and SS energy: 5.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -794.953162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.953162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.580148 (E_RNA)
where:
Base-Base interactions energy: -564.240
where: short stacking energy: -222.960
Base-Backbone interact. energy: -2.300
local terms energy: -239.039743
where:
bonds (distance) C4'-P energy: -47.951
bonds (distance) P-C4' energy: -48.332
flat angles C4'-P-C4' energy: -53.747
flat angles P-C4'-P energy: -39.843
tors. eta vs tors. theta energy: -49.167
Dist. restrs. and SS energy: 10.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1239.799831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.799831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.057949 (E_RNA)
where:
Base-Base interactions energy: -877.259
where: short stacking energy: -354.581
Base-Backbone interact. energy: -2.607
local terms energy: -360.804072
where:
bonds (distance) C4'-P energy: -64.076
bonds (distance) P-C4' energy: -65.816
flat angles C4'-P-C4' energy: -76.189
flat angles P-C4'-P energy: -52.849
tors. eta vs tors. theta energy: -101.874
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1184.164757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.164757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.981993 (E_RNA)
where:
Base-Base interactions energy: -844.208
where: short stacking energy: -338.104
Base-Backbone interact. energy: -0.941
local terms energy: -339.832959
where:
bonds (distance) C4'-P energy: -61.042
bonds (distance) P-C4' energy: -69.217
flat angles C4'-P-C4' energy: -76.293
flat angles P-C4'-P energy: -50.508
tors. eta vs tors. theta energy: -82.772
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1149.648237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.648237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.541123 (E_RNA)
where:
Base-Base interactions energy: -809.403
where: short stacking energy: -339.047
Base-Backbone interact. energy: -1.142
local terms energy: -339.996437
where:
bonds (distance) C4'-P energy: -61.851
bonds (distance) P-C4' energy: -60.482
flat angles C4'-P-C4' energy: -72.637
flat angles P-C4'-P energy: -52.551
tors. eta vs tors. theta energy: -92.476
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1096.947262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.947262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.176954 (E_RNA)
where:
Base-Base interactions energy: -776.371
where: short stacking energy: -305.831
Base-Backbone interact. energy: 1.438
local terms energy: -322.243944
where:
bonds (distance) C4'-P energy: -63.167
bonds (distance) P-C4' energy: -65.269
flat angles C4'-P-C4' energy: -63.276
flat angles P-C4'-P energy: -47.775
tors. eta vs tors. theta energy: -82.757
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -996.606690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.606690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.661702 (E_RNA)
where:
Base-Base interactions energy: -683.361
where: short stacking energy: -277.738
Base-Backbone interact. energy: -1.180
local terms energy: -313.120910
where:
bonds (distance) C4'-P energy: -65.769
bonds (distance) P-C4' energy: -67.990
flat angles C4'-P-C4' energy: -69.853
flat angles P-C4'-P energy: -34.287
tors. eta vs tors. theta energy: -75.222
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -1024.222237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.222237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.847238 (E_RNA)
where:
Base-Base interactions energy: -707.359
where: short stacking energy: -293.807
Base-Backbone interact. energy: -1.376
local terms energy: -316.112069
where:
bonds (distance) C4'-P energy: -56.908
bonds (distance) P-C4' energy: -61.740
flat angles C4'-P-C4' energy: -68.420
flat angles P-C4'-P energy: -42.438
tors. eta vs tors. theta energy: -86.606
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -949.795201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.795201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.677908 (E_RNA)
where:
Base-Base interactions energy: -649.624
where: short stacking energy: -290.259
Base-Backbone interact. energy: 0.053
local terms energy: -301.354400
where:
bonds (distance) C4'-P energy: -54.731
bonds (distance) P-C4' energy: -48.937
flat angles C4'-P-C4' energy: -65.877
flat angles P-C4'-P energy: -48.152
tors. eta vs tors. theta energy: -83.658
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -930.422359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.422359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.402161 (E_RNA)
where:
Base-Base interactions energy: -641.684
where: short stacking energy: -271.035
Base-Backbone interact. energy: -1.780
local terms energy: -287.938791
where:
bonds (distance) C4'-P energy: -57.588
bonds (distance) P-C4' energy: -64.149
flat angles C4'-P-C4' energy: -59.192
flat angles P-C4'-P energy: -41.841
tors. eta vs tors. theta energy: -65.169
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -817.477668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.477668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.597434 (E_RNA)
where:
Base-Base interactions energy: -563.940
where: short stacking energy: -228.614
Base-Backbone interact. energy: 3.159
local terms energy: -260.816144
where:
bonds (distance) C4'-P energy: -54.903
bonds (distance) P-C4' energy: -67.679
flat angles C4'-P-C4' energy: -64.384
flat angles P-C4'-P energy: -30.564
tors. eta vs tors. theta energy: -43.286
Dist. restrs. and SS energy: 4.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -821.085988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.085988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.968146 (E_RNA)
where:
Base-Base interactions energy: -556.045
where: short stacking energy: -213.906
Base-Backbone interact. energy: -2.365
local terms energy: -267.557894
where:
bonds (distance) C4'-P energy: -52.360
bonds (distance) P-C4' energy: -47.189
flat angles C4'-P-C4' energy: -59.645
flat angles P-C4'-P energy: -47.020
tors. eta vs tors. theta energy: -61.344
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: 1, replica: 10
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1275.216453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.216453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.588847 (E_RNA)
where:
Base-Base interactions energy: -891.468
where: short stacking energy: -383.491
Base-Backbone interact. energy: 0.474
local terms energy: -388.865066
where:
bonds (distance) C4'-P energy: -66.273
bonds (distance) P-C4' energy: -71.635
flat angles C4'-P-C4' energy: -83.481
flat angles P-C4'-P energy: -55.888
tors. eta vs tors. theta energy: -111.588
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.270 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1196.635847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.635847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.263925 (E_RNA)
where:
Base-Base interactions energy: -844.945
where: short stacking energy: -347.046
Base-Backbone interact. energy: 0.382
local terms energy: -352.701076
where:
bonds (distance) C4'-P energy: -64.732
bonds (distance) P-C4' energy: -67.465
flat angles C4'-P-C4' energy: -78.822
flat angles P-C4'-P energy: -50.952
tors. eta vs tors. theta energy: -90.731
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1161.447370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.447370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.146070 (E_RNA)
where:
Base-Base interactions energy: -819.649
where: short stacking energy: -354.546
Base-Backbone interact. energy: 0.131
local terms energy: -342.627880
where:
bonds (distance) C4'-P energy: -63.390
bonds (distance) P-C4' energy: -54.764
flat angles C4'-P-C4' energy: -75.091
flat angles P-C4'-P energy: -47.930
tors. eta vs tors. theta energy: -101.452
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1122.969791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.969791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.661372 (E_RNA)
where:
Base-Base interactions energy: -794.265
where: short stacking energy: -321.459
Base-Backbone interact. energy: -1.741
local terms energy: -327.655443
where:
bonds (distance) C4'-P energy: -65.399
bonds (distance) P-C4' energy: -66.871
flat angles C4'-P-C4' energy: -66.202
flat angles P-C4'-P energy: -45.962
tors. eta vs tors. theta energy: -83.221
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -999.504385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.504385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.886303 (E_RNA)
where:
Base-Base interactions energy: -680.656
where: short stacking energy: -303.098
Base-Backbone interact. energy: -1.793
local terms energy: -317.437028
where:
bonds (distance) C4'-P energy: -67.547
bonds (distance) P-C4' energy: -52.616
flat angles C4'-P-C4' energy: -67.227
flat angles P-C4'-P energy: -43.089
tors. eta vs tors. theta energy: -86.958
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: 1
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -1016.812150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.812150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.088541 (E_RNA)
where:
Base-Base interactions energy: -718.797
where: short stacking energy: -309.170
Base-Backbone interact. energy: -0.933
local terms energy: -298.358579
where:
bonds (distance) C4'-P energy: -55.986
bonds (distance) P-C4' energy: -54.616
flat angles C4'-P-C4' energy: -58.515
flat angles P-C4'-P energy: -45.446
tors. eta vs tors. theta energy: -83.795
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -943.825381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.825381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.218533 (E_RNA)
where:
Base-Base interactions energy: -668.190
where: short stacking energy: -291.037
Base-Backbone interact. energy: 1.449
local terms energy: -278.225297
where:
bonds (distance) C4'-P energy: -48.611
bonds (distance) P-C4' energy: -50.314
flat angles C4'-P-C4' energy: -58.061
flat angles P-C4'-P energy: -47.352
tors. eta vs tors. theta energy: -73.887
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -903.782512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.782512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.065596 (E_RNA)
where:
Base-Base interactions energy: -630.414
where: short stacking energy: -271.588
Base-Backbone interact. energy: -0.748
local terms energy: -274.902663
where:
bonds (distance) C4'-P energy: -55.984
bonds (distance) P-C4' energy: -54.665
flat angles C4'-P-C4' energy: -61.172
flat angles P-C4'-P energy: -31.467
tors. eta vs tors. theta energy: -71.615
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -833.043072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.043072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.902512 (E_RNA)
where:
Base-Base interactions energy: -591.430
where: short stacking energy: -223.842
Base-Backbone interact. energy: 0.787
local terms energy: -246.260137
where:
bonds (distance) C4'-P energy: -54.570
bonds (distance) P-C4' energy: -55.654
flat angles C4'-P-C4' energy: -49.471
flat angles P-C4'-P energy: -38.279
tors. eta vs tors. theta energy: -48.286
Dist. restrs. and SS energy: 3.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -807.558216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.558216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.342201 (E_RNA)
where:
Base-Base interactions energy: -570.984
where: short stacking energy: -225.717
Base-Backbone interact. energy: -2.763
local terms energy: -234.595281
where:
bonds (distance) C4'-P energy: -59.399
bonds (distance) P-C4' energy: -46.896
flat angles C4'-P-C4' energy: -55.072
flat angles P-C4'-P energy: -35.471
tors. eta vs tors. theta energy: -37.758
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1219.243055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.243055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.679200 (E_RNA)
where:
Base-Base interactions energy: -838.056
where: short stacking energy: -341.577
Base-Backbone interact. energy: -0.513
local terms energy: -382.153006
where:
bonds (distance) C4'-P energy: -69.516
bonds (distance) P-C4' energy: -80.762
flat angles C4'-P-C4' energy: -80.926
flat angles P-C4'-P energy: -49.578
tors. eta vs tors. theta energy: -101.372
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1173.831254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.831254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.115537 (E_RNA)
where:
Base-Base interactions energy: -835.257
where: short stacking energy: -340.536
Base-Backbone interact. energy: -1.033
local terms energy: -339.825563
where:
bonds (distance) C4'-P energy: -65.031
bonds (distance) P-C4' energy: -58.599
flat angles C4'-P-C4' energy: -77.410
flat angles P-C4'-P energy: -40.942
tors. eta vs tors. theta energy: -97.843
Dist. restrs. and SS energy: 2.284 (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: 244
Temperature: 1.000000
Total energy: -1160.655126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.655126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.387841 (E_RNA)
where:
Base-Base interactions energy: -815.695
where: short stacking energy: -325.337
Base-Backbone interact. energy: -0.059
local terms energy: -345.634184
where:
bonds (distance) C4'-P energy: -66.500
bonds (distance) P-C4' energy: -66.699
flat angles C4'-P-C4' energy: -79.735
flat angles P-C4'-P energy: -47.176
tors. eta vs tors. theta energy: -85.525
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1129.332049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.332049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.459490 (E_RNA)
where:
Base-Base interactions energy: -780.918
where: short stacking energy: -319.235
Base-Backbone interact. energy: -1.625
local terms energy: -347.916573
where:
bonds (distance) C4'-P energy: -59.127
bonds (distance) P-C4' energy: -70.715
flat angles C4'-P-C4' energy: -77.324
flat angles P-C4'-P energy: -47.669
tors. eta vs tors. theta energy: -93.082
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1011.168382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.168382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.869624 (E_RNA)
where:
Base-Base interactions energy: -682.916
where: short stacking energy: -289.420
Base-Backbone interact. energy: -0.716
local terms energy: -328.237653
where:
bonds (distance) C4'-P energy: -60.111
bonds (distance) P-C4' energy: -65.028
flat angles C4'-P-C4' energy: -74.577
flat angles P-C4'-P energy: -54.498
tors. eta vs tors. theta energy: -74.025
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -1003.211165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.211165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.828917 (E_RNA)
where:
Base-Base interactions energy: -701.901
where: short stacking energy: -292.490
Base-Backbone interact. energy: -0.395
local terms energy: -301.532310
where:
bonds (distance) C4'-P energy: -56.263
bonds (distance) P-C4' energy: -53.531
flat angles C4'-P-C4' energy: -64.952
flat angles P-C4'-P energy: -47.843
tors. eta vs tors. theta energy: -78.943
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -940.635338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.635338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.379783 (E_RNA)
where:
Base-Base interactions energy: -641.610
where: short stacking energy: -282.936
Base-Backbone interact. energy: -0.805
local terms energy: -298.964754
where:
bonds (distance) C4'-P energy: -50.199
bonds (distance) P-C4' energy: -68.779
flat angles C4'-P-C4' energy: -64.178
flat angles P-C4'-P energy: -44.730
tors. eta vs tors. theta energy: -71.078
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -907.994822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.994822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.955101 (E_RNA)
where:
Base-Base interactions energy: -623.945
where: short stacking energy: -262.358
Base-Backbone interact. energy: -0.718
local terms energy: -285.861242
where:
bonds (distance) C4'-P energy: -58.663
bonds (distance) P-C4' energy: -54.278
flat angles C4'-P-C4' energy: -61.127
flat angles P-C4'-P energy: -45.306
tors. eta vs tors. theta energy: -66.488
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -818.041001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.041001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.621939 (E_RNA)
where:
Base-Base interactions energy: -583.894
where: short stacking energy: -238.775
Base-Backbone interact. energy: -3.985
local terms energy: -233.743195
where:
bonds (distance) C4'-P energy: -31.429
bonds (distance) P-C4' energy: -47.077
flat angles C4'-P-C4' energy: -57.255
flat angles P-C4'-P energy: -49.142
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 3.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -826.695071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.695071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.723315 (E_RNA)
where:
Base-Base interactions energy: -578.076
where: short stacking energy: -249.471
Base-Backbone interact. energy: -3.307
local terms energy: -251.340445
where:
bonds (distance) C4'-P energy: -38.790
bonds (distance) P-C4' energy: -61.927
flat angles C4'-P-C4' energy: -59.839
flat angles P-C4'-P energy: -29.825
tors. eta vs tors. theta energy: -60.959
Dist. restrs. and SS energy: 6.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1229.592524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.592524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.933493 (E_RNA)
where:
Base-Base interactions energy: -866.273
where: short stacking energy: -344.987
Base-Backbone interact. energy: 0.440
local terms energy: -364.439682
where:
bonds (distance) C4'-P energy: -73.307
bonds (distance) P-C4' energy: -66.006
flat angles C4'-P-C4' energy: -73.867
flat angles P-C4'-P energy: -51.124
tors. eta vs tors. theta energy: -100.136
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1175.260214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.260214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.920168 (E_RNA)
where:
Base-Base interactions energy: -816.327
where: short stacking energy: -333.237
Base-Backbone interact. energy: -1.819
local terms energy: -357.774817
where:
bonds (distance) C4'-P energy: -70.082
bonds (distance) P-C4' energy: -73.146
flat angles C4'-P-C4' energy: -70.639
flat angles P-C4'-P energy: -47.290
tors. eta vs tors. theta energy: -96.618
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1150.015665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.015665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.428219 (E_RNA)
where:
Base-Base interactions energy: -820.568
where: short stacking energy: -341.564
Base-Backbone interact. energy: -0.286
local terms energy: -329.574691
where:
bonds (distance) C4'-P energy: -60.744
bonds (distance) P-C4' energy: -65.743
flat angles C4'-P-C4' energy: -71.955
flat angles P-C4'-P energy: -39.101
tors. eta vs tors. theta energy: -92.032
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1103.671813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.671813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.966273 (E_RNA)
where:
Base-Base interactions energy: -788.304
where: short stacking energy: -315.217
Base-Backbone interact. energy: 0.575
local terms energy: -316.236993
where:
bonds (distance) C4'-P energy: -53.512
bonds (distance) P-C4' energy: -55.152
flat angles C4'-P-C4' energy: -70.465
flat angles P-C4'-P energy: -55.322
tors. eta vs tors. theta energy: -81.787
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1008.180530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.180530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.705018 (E_RNA)
where:
Base-Base interactions energy: -687.311
where: short stacking energy: -272.033
Base-Backbone interact. energy: -1.059
local terms energy: -320.334741
where:
bonds (distance) C4'-P energy: -62.026
bonds (distance) P-C4' energy: -73.043
flat angles C4'-P-C4' energy: -72.543
flat angles P-C4'-P energy: -45.905
tors. eta vs tors. theta energy: -66.817
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -989.687064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.687064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.154933 (E_RNA)
where:
Base-Base interactions energy: -676.319
where: short stacking energy: -285.136
Base-Backbone interact. energy: -0.840
local terms energy: -313.172936
where:
bonds (distance) C4'-P energy: -58.498
bonds (distance) P-C4' energy: -63.837
flat angles C4'-P-C4' energy: -65.718
flat angles P-C4'-P energy: -44.521
tors. eta vs tors. theta energy: -80.599
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -955.283486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.283486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.674424 (E_RNA)
where:
Base-Base interactions energy: -646.980
where: short stacking energy: -282.326
Base-Backbone interact. energy: -0.684
local terms energy: -308.010409
where:
bonds (distance) C4'-P energy: -53.890
bonds (distance) P-C4' energy: -59.646
flat angles C4'-P-C4' energy: -62.262
flat angles P-C4'-P energy: -55.957
tors. eta vs tors. theta energy: -76.256
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -885.943707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.943707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.339436 (E_RNA)
where:
Base-Base interactions energy: -591.327
where: short stacking energy: -230.179
Base-Backbone interact. energy: -0.985
local terms energy: -295.027657
where:
bonds (distance) C4'-P energy: -65.563
bonds (distance) P-C4' energy: -64.755
flat angles C4'-P-C4' energy: -54.651
flat angles P-C4'-P energy: -52.090
tors. eta vs tors. theta energy: -57.969
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: 9, replica: 3
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -834.092183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.092183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.095876 (E_RNA)
where:
Base-Base interactions energy: -592.893
where: short stacking energy: -235.899
Base-Backbone interact. energy: -2.126
local terms energy: -240.076685
where:
bonds (distance) C4'-P energy: -47.282
bonds (distance) P-C4' energy: -58.190
flat angles C4'-P-C4' energy: -53.181
flat angles P-C4'-P energy: -33.618
tors. eta vs tors. theta energy: -47.806
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -819.314370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.314370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.978184 (E_RNA)
where:
Base-Base interactions energy: -569.927
where: short stacking energy: -241.554
Base-Backbone interact. energy: -0.783
local terms energy: -251.268226
where:
bonds (distance) C4'-P energy: -56.922
bonds (distance) P-C4' energy: -55.440
flat angles C4'-P-C4' energy: -54.889
flat angles P-C4'-P energy: -29.805
tors. eta vs tors. theta energy: -54.213
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1222.197677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.197677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.517455 (E_RNA)
where:
Base-Base interactions energy: -859.916
where: short stacking energy: -357.981
Base-Backbone interact. energy: -0.552
local terms energy: -362.049504
where:
bonds (distance) C4'-P energy: -66.680
bonds (distance) P-C4' energy: -76.022
flat angles C4'-P-C4' energy: -69.477
flat angles P-C4'-P energy: -51.739
tors. eta vs tors. theta energy: -98.131
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1206.494912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.494912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.295242 (E_RNA)
where:
Base-Base interactions energy: -846.333
where: short stacking energy: -356.288
Base-Backbone interact. energy: -0.254
local terms energy: -361.196504
where:
bonds (distance) C4'-P energy: -58.971
bonds (distance) P-C4' energy: -74.780
flat angles C4'-P-C4' energy: -76.714
flat angles P-C4'-P energy: -50.426
tors. eta vs tors. theta energy: -100.305
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1151.644337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.644337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.400276 (E_RNA)
where:
Base-Base interactions energy: -814.753
where: short stacking energy: -336.026
Base-Backbone interact. energy: -1.940
local terms energy: -336.261646
where:
bonds (distance) C4'-P energy: -57.704
bonds (distance) P-C4' energy: -63.387
flat angles C4'-P-C4' energy: -74.062
flat angles P-C4'-P energy: -49.157
tors. eta vs tors. theta energy: -91.951
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1122.066503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.066503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.772752 (E_RNA)
where:
Base-Base interactions energy: -797.351
where: short stacking energy: -318.964
Base-Backbone interact. energy: -1.019
local terms energy: -324.402688
where:
bonds (distance) C4'-P energy: -62.451
bonds (distance) P-C4' energy: -57.795
flat angles C4'-P-C4' energy: -71.414
flat angles P-C4'-P energy: -50.509
tors. eta vs tors. theta energy: -82.234
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1008.242586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.242586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.723395 (E_RNA)
where:
Base-Base interactions energy: -699.464
where: short stacking energy: -297.610
Base-Backbone interact. energy: 0.617
local terms energy: -309.876535
where:
bonds (distance) C4'-P energy: -58.308
bonds (distance) P-C4' energy: -60.222
flat angles C4'-P-C4' energy: -73.908
flat angles P-C4'-P energy: -45.384
tors. eta vs tors. theta energy: -72.054
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -976.459103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.459103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.910874 (E_RNA)
where:
Base-Base interactions energy: -655.761
where: short stacking energy: -276.263
Base-Backbone interact. energy: -0.089
local terms energy: -322.061479
where:
bonds (distance) C4'-P energy: -60.996
bonds (distance) P-C4' energy: -69.522
flat angles C4'-P-C4' energy: -65.365
flat angles P-C4'-P energy: -52.841
tors. eta vs tors. theta energy: -73.338
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -922.312310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.312310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.102208 (E_RNA)
where:
Base-Base interactions energy: -631.503
where: short stacking energy: -268.636
Base-Backbone interact. energy: 0.669
local terms energy: -295.077089
where:
bonds (distance) C4'-P energy: -53.381
bonds (distance) P-C4' energy: -59.649
flat angles C4'-P-C4' energy: -65.862
flat angles P-C4'-P energy: -46.110
tors. eta vs tors. theta energy: -70.075
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -910.035276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.035276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.701694 (E_RNA)
where:
Base-Base interactions energy: -631.031
where: short stacking energy: -255.856
Base-Backbone interact. energy: -0.091
local terms energy: -279.579784
where:
bonds (distance) C4'-P energy: -51.324
bonds (distance) P-C4' energy: -60.963
flat angles C4'-P-C4' energy: -67.267
flat angles P-C4'-P energy: -34.438
tors. eta vs tors. theta energy: -65.587
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -829.220074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.220074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.453271 (E_RNA)
where:
Base-Base interactions energy: -578.487
where: short stacking energy: -243.367
Base-Backbone interact. energy: -0.456
local terms energy: -251.510345
where:
bonds (distance) C4'-P energy: -42.431
bonds (distance) P-C4' energy: -57.604
flat angles C4'-P-C4' energy: -64.526
flat angles P-C4'-P energy: -36.265
tors. eta vs tors. theta energy: -50.684
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -815.029895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.029895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.321501 (E_RNA)
where:
Base-Base interactions energy: -571.257
where: short stacking energy: -237.043
Base-Backbone interact. energy: 8.237
local terms energy: -253.302060
where:
bonds (distance) C4'-P energy: -57.724
bonds (distance) P-C4' energy: -47.647
flat angles C4'-P-C4' energy: -56.975
flat angles P-C4'-P energy: -40.794
tors. eta vs tors. theta energy: -50.162
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: 1, replica: 9
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1233.036582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.036582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.369000 (E_RNA)
where:
Base-Base interactions energy: -863.481
where: short stacking energy: -358.204
Base-Backbone interact. energy: -1.855
local terms energy: -368.032853
where:
bonds (distance) C4'-P energy: -64.618
bonds (distance) P-C4' energy: -65.837
flat angles C4'-P-C4' energy: -75.856
flat angles P-C4'-P energy: -54.955
tors. eta vs tors. theta energy: -106.766
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1189.948597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.948597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.386305 (E_RNA)
where:
Base-Base interactions energy: -834.083
where: short stacking energy: -337.892
Base-Backbone interact. energy: -0.037
local terms energy: -356.266250
where:
bonds (distance) C4'-P energy: -63.564
bonds (distance) P-C4' energy: -73.504
flat angles C4'-P-C4' energy: -70.085
flat angles P-C4'-P energy: -55.643
tors. eta vs tors. theta energy: -93.470
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1174.419242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.419242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.648698 (E_RNA)
where:
Base-Base interactions energy: -842.995
where: short stacking energy: -326.578
Base-Backbone interact. energy: -0.712
local terms energy: -330.941647
where:
bonds (distance) C4'-P energy: -61.548
bonds (distance) P-C4' energy: -61.167
flat angles C4'-P-C4' energy: -75.348
flat angles P-C4'-P energy: -43.270
tors. eta vs tors. theta energy: -89.609
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1107.100703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.100703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.750600 (E_RNA)
where:
Base-Base interactions energy: -775.803
where: short stacking energy: -311.735
Base-Backbone interact. energy: -0.920
local terms energy: -331.027375
where:
bonds (distance) C4'-P energy: -57.557
bonds (distance) P-C4' energy: -56.767
flat angles C4'-P-C4' energy: -73.735
flat angles P-C4'-P energy: -53.711
tors. eta vs tors. theta energy: -89.258
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -1024.322432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.322432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.492051 (E_RNA)
where:
Base-Base interactions energy: -720.809
where: short stacking energy: -300.111
Base-Backbone interact. energy: 0.050
local terms energy: -303.732772
where:
bonds (distance) C4'-P energy: -57.135
bonds (distance) P-C4' energy: -62.976
flat angles C4'-P-C4' energy: -56.004
flat angles P-C4'-P energy: -49.058
tors. eta vs tors. theta energy: -78.560
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -975.357575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.357575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.588755 (E_RNA)
where:
Base-Base interactions energy: -667.067
where: short stacking energy: -264.819
Base-Backbone interact. energy: -0.627
local terms energy: -307.894485
where:
bonds (distance) C4'-P energy: -61.108
bonds (distance) P-C4' energy: -67.272
flat angles C4'-P-C4' energy: -70.414
flat angles P-C4'-P energy: -47.717
tors. eta vs tors. theta energy: -61.384
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -956.406041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.406041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.853660 (E_RNA)
where:
Base-Base interactions energy: -673.353
where: short stacking energy: -282.887
Base-Backbone interact. energy: -0.965
local terms energy: -284.668428
where:
bonds (distance) C4'-P energy: -56.802
bonds (distance) P-C4' energy: -57.292
flat angles C4'-P-C4' energy: -73.266
flat angles P-C4'-P energy: -31.382
tors. eta vs tors. theta energy: -65.927
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -918.932897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.932897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.241139 (E_RNA)
where:
Base-Base interactions energy: -644.532
where: short stacking energy: -272.068
Base-Backbone interact. energy: -0.370
local terms energy: -275.339211
where:
bonds (distance) C4'-P energy: -54.222
bonds (distance) P-C4' energy: -53.733
flat angles C4'-P-C4' energy: -71.944
flat angles P-C4'-P energy: -34.368
tors. eta vs tors. theta energy: -61.072
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -841.036553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.036553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.310664 (E_RNA)
where:
Base-Base interactions energy: -560.976
where: short stacking energy: -237.733
Base-Backbone interact. energy: -1.126
local terms energy: -281.408891
where:
bonds (distance) C4'-P energy: -52.981
bonds (distance) P-C4' energy: -61.839
flat angles C4'-P-C4' energy: -72.521
flat angles P-C4'-P energy: -34.071
tors. eta vs tors. theta energy: -59.997
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -789.103004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.103004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.598785 (E_RNA)
where:
Base-Base interactions energy: -549.113
where: short stacking energy: -212.346
Base-Backbone interact. energy: -0.335
local terms energy: -241.151510
where:
bonds (distance) C4'-P energy: -53.250
bonds (distance) P-C4' energy: -52.007
flat angles C4'-P-C4' energy: -47.682
flat angles P-C4'-P energy: -48.780
tors. eta vs tors. theta energy: -39.433
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: 1, replica: 9
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1237.768138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.768138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.159620 (E_RNA)
where:
Base-Base interactions energy: -868.327
where: short stacking energy: -364.605
Base-Backbone interact. energy: -0.986
local terms energy: -368.846975
where:
bonds (distance) C4'-P energy: -73.367
bonds (distance) P-C4' energy: -61.842
flat angles C4'-P-C4' energy: -74.304
flat angles P-C4'-P energy: -51.859
tors. eta vs tors. theta energy: -107.475
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1192.760928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.760928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.320917 (E_RNA)
where:
Base-Base interactions energy: -849.420
where: short stacking energy: -339.326
Base-Backbone interact. energy: -0.602
local terms energy: -343.299112
where:
bonds (distance) C4'-P energy: -60.541
bonds (distance) P-C4' energy: -68.526
flat angles C4'-P-C4' energy: -71.122
flat angles P-C4'-P energy: -52.594
tors. eta vs tors. theta energy: -90.517
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -1156.319574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.319574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.291304 (E_RNA)
where:
Base-Base interactions energy: -814.110
where: short stacking energy: -311.820
Base-Backbone interact. energy: -1.911
local terms energy: -341.270812
where:
bonds (distance) C4'-P energy: -58.121
bonds (distance) P-C4' energy: -69.088
flat angles C4'-P-C4' energy: -74.535
flat angles P-C4'-P energy: -48.390
tors. eta vs tors. theta energy: -91.136
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: 4, replica: 7
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1094.527077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.527077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.895840 (E_RNA)
where:
Base-Base interactions energy: -774.411
where: short stacking energy: -304.253
Base-Backbone interact. energy: -1.050
local terms energy: -319.434989
where:
bonds (distance) C4'-P energy: -50.865
bonds (distance) P-C4' energy: -72.109
flat angles C4'-P-C4' energy: -68.596
flat angles P-C4'-P energy: -41.357
tors. eta vs tors. theta energy: -86.508
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1001.731636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.731636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.008572 (E_RNA)
where:
Base-Base interactions energy: -683.183
where: short stacking energy: -295.001
Base-Backbone interact. energy: 1.265
local terms energy: -321.090302
where:
bonds (distance) C4'-P energy: -52.882
bonds (distance) P-C4' energy: -65.785
flat angles C4'-P-C4' energy: -71.716
flat angles P-C4'-P energy: -50.795
tors. eta vs tors. theta energy: -79.913
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: 6, replica: 8
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -983.826043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.826043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.803672 (E_RNA)
where:
Base-Base interactions energy: -663.087
where: short stacking energy: -300.930
Base-Backbone interact. energy: 1.300
local terms energy: -323.016770
where:
bonds (distance) C4'-P energy: -54.633
bonds (distance) P-C4' energy: -62.505
flat angles C4'-P-C4' energy: -59.212
flat angles P-C4'-P energy: -59.440
tors. eta vs tors. theta energy: -87.226
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -932.231170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.231170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.039578 (E_RNA)
where:
Base-Base interactions energy: -649.815
where: short stacking energy: -277.647
Base-Backbone interact. energy: -0.632
local terms energy: -283.942671
where:
bonds (distance) C4'-P energy: -49.210
bonds (distance) P-C4' energy: -57.593
flat angles C4'-P-C4' energy: -66.430
flat angles P-C4'-P energy: -39.555
tors. eta vs tors. theta energy: -71.156
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -900.334571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.334571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.158621 (E_RNA)
where:
Base-Base interactions energy: -629.552
where: short stacking energy: -253.553
Base-Backbone interact. energy: -1.307
local terms energy: -270.299149
where:
bonds (distance) C4'-P energy: -53.620
bonds (distance) P-C4' energy: -70.719
flat angles C4'-P-C4' energy: -51.554
flat angles P-C4'-P energy: -35.723
tors. eta vs tors. theta energy: -58.682
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -821.956561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.956561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.471516 (E_RNA)
where:
Base-Base interactions energy: -588.702
where: short stacking energy: -221.737
Base-Backbone interact. energy: -1.306
local terms energy: -233.462830
where:
bonds (distance) C4'-P energy: -55.592
bonds (distance) P-C4' energy: -50.353
flat angles C4'-P-C4' energy: -52.195
flat angles P-C4'-P energy: -29.698
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -795.029505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.029505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.888039 (E_RNA)
where:
Base-Base interactions energy: -551.376
where: short stacking energy: -214.437
Base-Backbone interact. energy: 1.660
local terms energy: -249.172432
where:
bonds (distance) C4'-P energy: -61.036
bonds (distance) P-C4' energy: -57.168
flat angles C4'-P-C4' energy: -53.520
flat angles P-C4'-P energy: -28.149
tors. eta vs tors. theta energy: -49.299
Dist. restrs. and SS energy: 3.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1229.999979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.999979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.592985 (E_RNA)
where:
Base-Base interactions energy: -868.085
where: short stacking energy: -343.849
Base-Backbone interact. energy: -1.071
local terms energy: -361.437344
where:
bonds (distance) C4'-P energy: -60.699
bonds (distance) P-C4' energy: -72.820
flat angles C4'-P-C4' energy: -82.180
flat angles P-C4'-P energy: -52.673
tors. eta vs tors. theta energy: -93.066
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1205.705297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.705297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.650432 (E_RNA)
where:
Base-Base interactions energy: -849.294
where: short stacking energy: -351.835
Base-Backbone interact. energy: 3.981
local terms energy: -361.413877
where:
bonds (distance) C4'-P energy: -65.005
bonds (distance) P-C4' energy: -65.893
flat angles C4'-P-C4' energy: -73.688
flat angles P-C4'-P energy: -57.877
tors. eta vs tors. theta energy: -98.951
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1211.208089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.208089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.659363 (E_RNA)
where:
Base-Base interactions energy: -843.623
where: short stacking energy: -362.070
Base-Backbone interact. energy: 5.390
local terms energy: -373.426439
where:
bonds (distance) C4'-P energy: -58.053
bonds (distance) P-C4' energy: -69.992
flat angles C4'-P-C4' energy: -83.768
flat angles P-C4'-P energy: -58.087
tors. eta vs tors. theta energy: -103.526
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1087.123877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.123877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.870669 (E_RNA)
where:
Base-Base interactions energy: -766.140
where: short stacking energy: -305.710
Base-Backbone interact. energy: -0.600
local terms energy: -321.130957
where:
bonds (distance) C4'-P energy: -61.107
bonds (distance) P-C4' energy: -68.691
flat angles C4'-P-C4' energy: -62.357
flat angles P-C4'-P energy: -46.222
tors. eta vs tors. theta energy: -82.754
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -1008.210918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.210918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.490733 (E_RNA)
where:
Base-Base interactions energy: -688.183
where: short stacking energy: -296.796
Base-Backbone interact. energy: -0.302
local terms energy: -320.823229
where:
bonds (distance) C4'-P energy: -56.683
bonds (distance) P-C4' energy: -54.459
flat angles C4'-P-C4' energy: -74.697
flat angles P-C4'-P energy: -43.889
tors. eta vs tors. theta energy: -91.095
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -974.801465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.801465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.202306 (E_RNA)
where:
Base-Base interactions energy: -656.221
where: short stacking energy: -280.244
Base-Backbone interact. energy: -0.843
local terms energy: -319.138342
where:
bonds (distance) C4'-P energy: -62.096
bonds (distance) P-C4' energy: -68.121
flat angles C4'-P-C4' energy: -68.635
flat angles P-C4'-P energy: -38.103
tors. eta vs tors. theta energy: -82.184
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -904.573723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.573723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.023174 (E_RNA)
where:
Base-Base interactions energy: -633.623
where: short stacking energy: -259.188
Base-Backbone interact. energy: -1.098
local terms energy: -273.098426
where:
bonds (distance) C4'-P energy: -57.431
bonds (distance) P-C4' energy: -55.812
flat angles C4'-P-C4' energy: -58.380
flat angles P-C4'-P energy: -41.280
tors. eta vs tors. theta energy: -60.195
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -855.225319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.225319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.176352 (E_RNA)
where:
Base-Base interactions energy: -596.312
where: short stacking energy: -249.663
Base-Backbone interact. energy: 6.312
local terms energy: -266.176760
where:
bonds (distance) C4'-P energy: -39.353
bonds (distance) P-C4' energy: -73.796
flat angles C4'-P-C4' energy: -55.476
flat angles P-C4'-P energy: -37.734
tors. eta vs tors. theta energy: -59.818
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: 9, replica: 6
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -881.292612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.292612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.317115 (E_RNA)
where:
Base-Base interactions energy: -615.460
where: short stacking energy: -232.273
Base-Backbone interact. energy: 0.363
local terms energy: -267.220387
where:
bonds (distance) C4'-P energy: -46.993
bonds (distance) P-C4' energy: -52.880
flat angles C4'-P-C4' energy: -63.204
flat angles P-C4'-P energy: -36.270
tors. eta vs tors. theta energy: -67.873
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -821.327084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.327084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.854760 (E_RNA)
where:
Base-Base interactions energy: -589.854
where: short stacking energy: -237.760
Base-Backbone interact. energy: 1.347
local terms energy: -238.347752
where:
bonds (distance) C4'-P energy: -46.208
bonds (distance) P-C4' energy: -51.665
flat angles C4'-P-C4' energy: -54.306
flat angles P-C4'-P energy: -27.185
tors. eta vs tors. theta energy: -58.984
Dist. restrs. and SS energy: 5.528 (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: 9
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1239.250721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.250721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.392109 (E_RNA)
where:
Base-Base interactions energy: -871.329
where: short stacking energy: -359.882
Base-Backbone interact. energy: -1.467
local terms energy: -367.596438
where:
bonds (distance) C4'-P energy: -69.014
bonds (distance) P-C4' energy: -68.739
flat angles C4'-P-C4' energy: -79.569
flat angles P-C4'-P energy: -50.147
tors. eta vs tors. theta energy: -100.127
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: 4
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1204.018218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.018218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.211442 (E_RNA)
where:
Base-Base interactions energy: -845.452
where: short stacking energy: -351.151
Base-Backbone interact. energy: -0.925
local terms energy: -357.834279
where:
bonds (distance) C4'-P energy: -63.631
bonds (distance) P-C4' energy: -65.101
flat angles C4'-P-C4' energy: -77.904
flat angles P-C4'-P energy: -52.156
tors. eta vs tors. theta energy: -99.041
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1172.981000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.981000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.501918 (E_RNA)
where:
Base-Base interactions energy: -827.597
where: short stacking energy: -352.464
Base-Backbone interact. energy: -2.086
local terms energy: -343.818342
where:
bonds (distance) C4'-P energy: -60.096
bonds (distance) P-C4' energy: -57.045
flat angles C4'-P-C4' energy: -76.813
flat angles P-C4'-P energy: -46.358
tors. eta vs tors. theta energy: -103.507
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1082.943692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.943692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.524475 (E_RNA)
where:
Base-Base interactions energy: -758.214
where: short stacking energy: -306.659
Base-Backbone interact. energy: -1.441
local terms energy: -325.869404
where:
bonds (distance) C4'-P energy: -50.032
bonds (distance) P-C4' energy: -70.907
flat angles C4'-P-C4' energy: -65.706
flat angles P-C4'-P energy: -55.085
tors. eta vs tors. theta energy: -84.140
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1040.448090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.448090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.900098 (E_RNA)
where:
Base-Base interactions energy: -721.218
where: short stacking energy: -287.660
Base-Backbone interact. energy: -0.479
local terms energy: -320.131228
where:
bonds (distance) C4'-P energy: -65.068
bonds (distance) P-C4' energy: -54.264
flat angles C4'-P-C4' energy: -67.951
flat angles P-C4'-P energy: -51.544
tors. eta vs tors. theta energy: -81.304
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -989.761604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.761604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.147209 (E_RNA)
where:
Base-Base interactions energy: -665.717
where: short stacking energy: -300.675
Base-Backbone interact. energy: 0.073
local terms energy: -324.502695
where:
bonds (distance) C4'-P energy: -67.233
bonds (distance) P-C4' energy: -61.291
flat angles C4'-P-C4' energy: -69.790
flat angles P-C4'-P energy: -49.395
tors. eta vs tors. theta energy: -76.794
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -939.018812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.018812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.392839 (E_RNA)
where:
Base-Base interactions energy: -655.755
where: short stacking energy: -285.607
Base-Backbone interact. energy: 0.283
local terms energy: -284.920803
where:
bonds (distance) C4'-P energy: -46.284
bonds (distance) P-C4' energy: -53.602
flat angles C4'-P-C4' energy: -65.560
flat angles P-C4'-P energy: -43.716
tors. eta vs tors. theta energy: -75.758
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: 8, replica: 3
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -855.929789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.929789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.118734 (E_RNA)
where:
Base-Base interactions energy: -573.128
where: short stacking energy: -229.603
Base-Backbone interact. energy: 3.159
local terms energy: -288.149748
where:
bonds (distance) C4'-P energy: -65.311
bonds (distance) P-C4' energy: -64.110
flat angles C4'-P-C4' energy: -57.602
flat angles P-C4'-P energy: -46.172
tors. eta vs tors. theta energy: -54.954
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: 9, replica: 6
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -882.548264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.548264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.488887 (E_RNA)
where:
Base-Base interactions energy: -612.245
where: short stacking energy: -259.852
Base-Backbone interact. energy: -1.617
local terms energy: -270.627340
where:
bonds (distance) C4'-P energy: -42.523
bonds (distance) P-C4' energy: -63.548
flat angles C4'-P-C4' energy: -65.246
flat angles P-C4'-P energy: -38.777
tors. eta vs tors. theta energy: -60.534
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -818.978060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.978060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.479397 (E_RNA)
where:
Base-Base interactions energy: -569.383
where: short stacking energy: -233.617
Base-Backbone interact. energy: 2.490
local terms energy: -254.585959
where:
bonds (distance) C4'-P energy: -52.108
bonds (distance) P-C4' energy: -52.028
flat angles C4'-P-C4' energy: -60.832
flat angles P-C4'-P energy: -32.617
tors. eta vs tors. theta energy: -57.001
Dist. restrs. and SS energy: 2.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1222.787639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.787639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.055765 (E_RNA)
where:
Base-Base interactions energy: -874.054
where: short stacking energy: -349.210
Base-Backbone interact. energy: 0.645
local terms energy: -349.646664
where:
bonds (distance) C4'-P energy: -62.674
bonds (distance) P-C4' energy: -65.860
flat angles C4'-P-C4' energy: -74.737
flat angles P-C4'-P energy: -51.023
tors. eta vs tors. theta energy: -95.352
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1194.479450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.479450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.783735 (E_RNA)
where:
Base-Base interactions energy: -842.745
where: short stacking energy: -354.545
Base-Backbone interact. energy: 0.425
local terms energy: -352.467396
where:
bonds (distance) C4'-P energy: -63.302
bonds (distance) P-C4' energy: -56.227
flat angles C4'-P-C4' energy: -78.135
flat angles P-C4'-P energy: -55.906
tors. eta vs tors. theta energy: -98.897
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1191.840439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.840439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.489167 (E_RNA)
where:
Base-Base interactions energy: -848.523
where: short stacking energy: -336.997
Base-Backbone interact. energy: -2.321
local terms energy: -341.742381
where:
bonds (distance) C4'-P energy: -56.523
bonds (distance) P-C4' energy: -76.994
flat angles C4'-P-C4' energy: -73.507
flat angles P-C4'-P energy: -48.470
tors. eta vs tors. theta energy: -86.248
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1094.791410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.791410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.867269 (E_RNA)
where:
Base-Base interactions energy: -754.431
where: short stacking energy: -313.318
Base-Backbone interact. energy: -1.710
local terms energy: -339.725849
where:
bonds (distance) C4'-P energy: -62.625
bonds (distance) P-C4' energy: -62.209
flat angles C4'-P-C4' energy: -77.980
flat angles P-C4'-P energy: -51.392
tors. eta vs tors. theta energy: -85.520
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -1027.203012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.203012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.852565 (E_RNA)
where:
Base-Base interactions energy: -710.147
where: short stacking energy: -290.178
Base-Backbone interact. energy: -0.860
local terms energy: -316.845928
where:
bonds (distance) C4'-P energy: -51.308
bonds (distance) P-C4' energy: -63.401
flat angles C4'-P-C4' energy: -69.789
flat angles P-C4'-P energy: -55.166
tors. eta vs tors. theta energy: -77.182
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -977.541958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.541958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.176980 (E_RNA)
where:
Base-Base interactions energy: -658.551
where: short stacking energy: -261.423
Base-Backbone interact. energy: -0.581
local terms energy: -321.966662
where:
bonds (distance) C4'-P energy: -73.641
bonds (distance) P-C4' energy: -56.211
flat angles C4'-P-C4' energy: -69.469
flat angles P-C4'-P energy: -47.685
tors. eta vs tors. theta energy: -74.960
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -932.043035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.043035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.242090 (E_RNA)
where:
Base-Base interactions energy: -645.759
where: short stacking energy: -267.001
Base-Backbone interact. energy: -1.855
local terms energy: -284.627620
where:
bonds (distance) C4'-P energy: -59.952
bonds (distance) P-C4' energy: -54.604
flat angles C4'-P-C4' energy: -65.203
flat angles P-C4'-P energy: -35.041
tors. eta vs tors. theta energy: -69.828
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -930.978481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.978481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.888953 (E_RNA)
where:
Base-Base interactions energy: -625.567
where: short stacking energy: -275.511
Base-Backbone interact. energy: 0.010
local terms energy: -308.331675
where:
bonds (distance) C4'-P energy: -62.513
bonds (distance) P-C4' energy: -60.104
flat angles C4'-P-C4' energy: -64.791
flat angles P-C4'-P energy: -43.082
tors. eta vs tors. theta energy: -77.842
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: 9, replica: 3
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -841.980913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.980913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.449196 (E_RNA)
where:
Base-Base interactions energy: -577.185
where: short stacking energy: -225.482
Base-Backbone interact. energy: 1.895
local terms energy: -269.159409
where:
bonds (distance) C4'-P energy: -63.973
bonds (distance) P-C4' energy: -49.276
flat angles C4'-P-C4' energy: -70.471
flat angles P-C4'-P energy: -33.770
tors. eta vs tors. theta energy: -51.668
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: 10, replica: 5
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -811.814792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.814792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.836622 (E_RNA)
where:
Base-Base interactions energy: -556.584
where: short stacking energy: -226.367
Base-Backbone interact. energy: -0.899
local terms energy: -260.353574
where:
bonds (distance) C4'-P energy: -59.231
bonds (distance) P-C4' energy: -61.631
flat angles C4'-P-C4' energy: -49.678
flat angles P-C4'-P energy: -37.562
tors. eta vs tors. theta energy: -52.252
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1233.667309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.667309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.126086 (E_RNA)
where:
Base-Base interactions energy: -876.365
where: short stacking energy: -354.094
Base-Backbone interact. energy: 0.332
local terms energy: -358.092828
where:
bonds (distance) C4'-P energy: -71.425
bonds (distance) P-C4' energy: -65.859
flat angles C4'-P-C4' energy: -76.001
flat angles P-C4'-P energy: -55.127
tors. eta vs tors. theta energy: -89.680
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1199.217901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.217901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.493891 (E_RNA)
where:
Base-Base interactions energy: -837.401
where: short stacking energy: -364.805
Base-Backbone interact. energy: -0.788
local terms energy: -362.304487
where:
bonds (distance) C4'-P energy: -57.746
bonds (distance) P-C4' energy: -70.612
flat angles C4'-P-C4' energy: -80.887
flat angles P-C4'-P energy: -52.782
tors. eta vs tors. theta energy: -100.278
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -1178.969950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.969950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.191533 (E_RNA)
where:
Base-Base interactions energy: -846.410
where: short stacking energy: -335.808
Base-Backbone interact. energy: -0.180
local terms energy: -332.601747
where:
bonds (distance) C4'-P energy: -59.255
bonds (distance) P-C4' energy: -65.331
flat angles C4'-P-C4' energy: -72.200
flat angles P-C4'-P energy: -42.795
tors. eta vs tors. theta energy: -93.020
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1105.852151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.852151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.107092 (E_RNA)
where:
Base-Base interactions energy: -768.501
where: short stacking energy: -303.545
Base-Backbone interact. energy: -0.650
local terms energy: -336.955225
where:
bonds (distance) C4'-P energy: -61.863
bonds (distance) P-C4' energy: -55.858
flat angles C4'-P-C4' energy: -74.204
flat angles P-C4'-P energy: -53.734
tors. eta vs tors. theta energy: -91.297
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1023.573001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.573001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.955845 (E_RNA)
where:
Base-Base interactions energy: -715.907
where: short stacking energy: -296.389
Base-Backbone interact. energy: -0.495
local terms energy: -307.554093
where:
bonds (distance) C4'-P energy: -61.160
bonds (distance) P-C4' energy: -66.492
flat angles C4'-P-C4' energy: -57.859
flat angles P-C4'-P energy: -40.785
tors. eta vs tors. theta energy: -81.258
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -970.711380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.711380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.841936 (E_RNA)
where:
Base-Base interactions energy: -662.097
where: short stacking energy: -277.285
Base-Backbone interact. energy: -1.184
local terms energy: -308.560124
where:
bonds (distance) C4'-P energy: -53.517
bonds (distance) P-C4' energy: -64.294
flat angles C4'-P-C4' energy: -68.874
flat angles P-C4'-P energy: -43.362
tors. eta vs tors. theta energy: -78.512
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -963.853382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.853382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.825261 (E_RNA)
where:
Base-Base interactions energy: -671.368
where: short stacking energy: -257.686
Base-Backbone interact. energy: -0.294
local terms energy: -293.163199
where:
bonds (distance) C4'-P energy: -52.460
bonds (distance) P-C4' energy: -57.320
flat angles C4'-P-C4' energy: -60.491
flat angles P-C4'-P energy: -46.445
tors. eta vs tors. theta energy: -76.447
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -912.259132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.259132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.113883 (E_RNA)
where:
Base-Base interactions energy: -627.246
where: short stacking energy: -259.758
Base-Backbone interact. energy: 0.591
local terms energy: -288.082796
where:
bonds (distance) C4'-P energy: -55.193
bonds (distance) P-C4' energy: -65.189
flat angles C4'-P-C4' energy: -62.368
flat angles P-C4'-P energy: -40.512
tors. eta vs tors. theta energy: -64.822
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -829.983181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.983181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.845509 (E_RNA)
where:
Base-Base interactions energy: -565.688
where: short stacking energy: -238.651
Base-Backbone interact. energy: 0.221
local terms energy: -266.377916
where:
bonds (distance) C4'-P energy: -55.311
bonds (distance) P-C4' energy: -59.464
flat angles C4'-P-C4' energy: -56.359
flat angles P-C4'-P energy: -43.962
tors. eta vs tors. theta energy: -51.283
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: 10, replica: 3
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -813.741509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.741509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.221522 (E_RNA)
where:
Base-Base interactions energy: -588.938
where: short stacking energy: -242.947
Base-Backbone interact. energy: 0.932
local terms energy: -230.214875
where:
bonds (distance) C4'-P energy: -46.020
bonds (distance) P-C4' energy: -61.235
flat angles C4'-P-C4' energy: -41.745
flat angles P-C4'-P energy: -17.682
tors. eta vs tors. theta energy: -63.532
Dist. restrs. and SS energy: 4.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1237.310103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.310103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.550496 (E_RNA)
where:
Base-Base interactions energy: -871.141
where: short stacking energy: -362.310
Base-Backbone interact. energy: -0.865
local terms energy: -365.544688
where:
bonds (distance) C4'-P energy: -70.185
bonds (distance) P-C4' energy: -65.187
flat angles C4'-P-C4' energy: -78.421
flat angles P-C4'-P energy: -51.911
tors. eta vs tors. theta energy: -99.840
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1208.188476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.188476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.861929 (E_RNA)
where:
Base-Base interactions energy: -866.135
where: short stacking energy: -358.961
Base-Backbone interact. energy: 1.919
local terms energy: -344.788794
where:
bonds (distance) C4'-P energy: -52.813
bonds (distance) P-C4' energy: -66.601
flat angles C4'-P-C4' energy: -78.774
flat angles P-C4'-P energy: -52.007
tors. eta vs tors. theta energy: -94.593
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -1167.789466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.789466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.485233 (E_RNA)
where:
Base-Base interactions energy: -824.152
where: short stacking energy: -322.934
Base-Backbone interact. energy: -1.527
local terms energy: -343.860745
where:
bonds (distance) C4'-P energy: -58.719
bonds (distance) P-C4' energy: -70.951
flat angles C4'-P-C4' energy: -75.961
flat angles P-C4'-P energy: -53.313
tors. eta vs tors. theta energy: -84.918
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1131.932888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.932888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.533918 (E_RNA)
where:
Base-Base interactions energy: -768.882
where: short stacking energy: -325.078
Base-Backbone interact. energy: -1.064
local terms energy: -362.588228
where:
bonds (distance) C4'-P energy: -64.550
bonds (distance) P-C4' energy: -73.407
flat angles C4'-P-C4' energy: -77.502
flat angles P-C4'-P energy: -51.783
tors. eta vs tors. theta energy: -95.346
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1076.021359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.021359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.502664 (E_RNA)
where:
Base-Base interactions energy: -738.834
where: short stacking energy: -310.020
Base-Backbone interact. energy: -0.773
local terms energy: -336.894918
where:
bonds (distance) C4'-P energy: -65.284
bonds (distance) P-C4' energy: -64.328
flat angles C4'-P-C4' energy: -78.133
flat angles P-C4'-P energy: -45.995
tors. eta vs tors. theta energy: -83.156
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -970.156909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.156909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.453206 (E_RNA)
where:
Base-Base interactions energy: -686.646
where: short stacking energy: -288.961
Base-Backbone interact. energy: -0.174
local terms energy: -283.632929
where:
bonds (distance) C4'-P energy: -47.359
bonds (distance) P-C4' energy: -53.969
flat angles C4'-P-C4' energy: -68.289
flat angles P-C4'-P energy: -45.263
tors. eta vs tors. theta energy: -68.753
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -961.109797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.109797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.044318 (E_RNA)
where:
Base-Base interactions energy: -669.883
where: short stacking energy: -278.678
Base-Backbone interact. energy: 1.564
local terms energy: -293.726038
where:
bonds (distance) C4'-P energy: -60.161
bonds (distance) P-C4' energy: -64.536
flat angles C4'-P-C4' energy: -54.900
flat angles P-C4'-P energy: -45.088
tors. eta vs tors. theta energy: -69.042
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -899.565175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.565175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.865410 (E_RNA)
where:
Base-Base interactions energy: -627.948
where: short stacking energy: -268.672
Base-Backbone interact. energy: -0.853
local terms energy: -271.587992
where:
bonds (distance) C4'-P energy: -51.682
bonds (distance) P-C4' energy: -67.864
flat angles C4'-P-C4' energy: -50.822
flat angles P-C4'-P energy: -33.281
tors. eta vs tors. theta energy: -67.939
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -828.464450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.464450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.426813 (E_RNA)
where:
Base-Base interactions energy: -588.422
where: short stacking energy: -245.316
Base-Backbone interact. energy: 0.234
local terms energy: -247.239145
where:
bonds (distance) C4'-P energy: -50.271
bonds (distance) P-C4' energy: -55.992
flat angles C4'-P-C4' energy: -51.734
flat angles P-C4'-P energy: -42.754
tors. eta vs tors. theta energy: -46.487
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -785.481459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.481459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.030711 (E_RNA)
where:
Base-Base interactions energy: -538.535
where: short stacking energy: -216.332
Base-Backbone interact. energy: -0.200
local terms energy: -249.295886
where:
bonds (distance) C4'-P energy: -57.456
bonds (distance) P-C4' energy: -60.291
flat angles C4'-P-C4' energy: -50.993
flat angles P-C4'-P energy: -29.738
tors. eta vs tors. theta energy: -50.817
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: 1, replica: 9
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1236.729532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.729532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.317032 (E_RNA)
where:
Base-Base interactions energy: -879.286
where: short stacking energy: -357.580
Base-Backbone interact. energy: 0.139
local terms energy: -358.169797
where:
bonds (distance) C4'-P energy: -71.518
bonds (distance) P-C4' energy: -65.383
flat angles C4'-P-C4' energy: -67.708
flat angles P-C4'-P energy: -53.690
tors. eta vs tors. theta energy: -99.871
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1216.408836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.408836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.887142 (E_RNA)
where:
Base-Base interactions energy: -857.059
where: short stacking energy: -344.151
Base-Backbone interact. energy: -2.227
local terms energy: -357.968116
where:
bonds (distance) C4'-P energy: -67.585
bonds (distance) P-C4' energy: -58.327
flat angles C4'-P-C4' energy: -82.181
flat angles P-C4'-P energy: -49.940
tors. eta vs tors. theta energy: -99.935
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1180.435006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.435006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.166991 (E_RNA)
where:
Base-Base interactions energy: -841.852
where: short stacking energy: -347.944
Base-Backbone interact. energy: 2.025
local terms energy: -342.424433
where:
bonds (distance) C4'-P energy: -53.918
bonds (distance) P-C4' energy: -58.489
flat angles C4'-P-C4' energy: -79.021
flat angles P-C4'-P energy: -49.180
tors. eta vs tors. theta energy: -101.816
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1121.645413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.645413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.322494 (E_RNA)
where:
Base-Base interactions energy: -786.846
where: short stacking energy: -340.708
Base-Backbone interact. energy: -0.687
local terms energy: -334.789897
where:
bonds (distance) C4'-P energy: -59.173
bonds (distance) P-C4' energy: -62.405
flat angles C4'-P-C4' energy: -74.142
flat angles P-C4'-P energy: -42.228
tors. eta vs tors. theta energy: -96.843
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1051.716224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.716224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.194909 (E_RNA)
where:
Base-Base interactions energy: -735.581
where: short stacking energy: -306.644
Base-Backbone interact. energy: -0.378
local terms energy: -318.880579
where:
bonds (distance) C4'-P energy: -64.425
bonds (distance) P-C4' energy: -58.093
flat angles C4'-P-C4' energy: -69.917
flat angles P-C4'-P energy: -44.329
tors. eta vs tors. theta energy: -82.116
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -977.184665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.184665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.897739 (E_RNA)
where:
Base-Base interactions energy: -654.964
where: short stacking energy: -279.705
Base-Backbone interact. energy: -1.955
local terms energy: -320.979096
where:
bonds (distance) C4'-P energy: -62.724
bonds (distance) P-C4' energy: -66.399
flat angles C4'-P-C4' energy: -74.128
flat angles P-C4'-P energy: -41.838
tors. eta vs tors. theta energy: -75.890
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -945.285574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.285574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.238249 (E_RNA)
where:
Base-Base interactions energy: -644.645
where: short stacking energy: -286.299
Base-Backbone interact. energy: -0.992
local terms energy: -300.600903
where:
bonds (distance) C4'-P energy: -67.169
bonds (distance) P-C4' energy: -60.744
flat angles C4'-P-C4' energy: -63.981
flat angles P-C4'-P energy: -33.837
tors. eta vs tors. theta energy: -74.870
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: 8, replica: 2
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -961.864066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.864066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.261973 (E_RNA)
where:
Base-Base interactions energy: -677.710
where: short stacking energy: -263.681
Base-Backbone interact. energy: -0.790
local terms energy: -284.762462
where:
bonds (distance) C4'-P energy: -52.155
bonds (distance) P-C4' energy: -64.800
flat angles C4'-P-C4' energy: -61.165
flat angles P-C4'-P energy: -41.699
tors. eta vs tors. theta energy: -64.943
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -818.581313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.581313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.401377 (E_RNA)
where:
Base-Base interactions energy: -549.780
where: short stacking energy: -222.844
Base-Backbone interact. energy: -0.448
local terms energy: -270.174037
where:
bonds (distance) C4'-P energy: -52.925
bonds (distance) P-C4' energy: -64.771
flat angles C4'-P-C4' energy: -64.492
flat angles P-C4'-P energy: -34.699
tors. eta vs tors. theta energy: -53.288
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -804.174346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.174346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.979014 (E_RNA)
where:
Base-Base interactions energy: -577.753
where: short stacking energy: -240.148
Base-Backbone interact. energy: -1.342
local terms energy: -227.884843
where:
bonds (distance) C4'-P energy: -38.275
bonds (distance) P-C4' energy: -43.175
flat angles C4'-P-C4' energy: -58.555
flat angles P-C4'-P energy: -37.129
tors. eta vs tors. theta energy: -50.750
Dist. restrs. and SS energy: 2.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1224.154941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.154941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.534803 (E_RNA)
where:
Base-Base interactions energy: -874.096
where: short stacking energy: -351.815
Base-Backbone interact. energy: -1.534
local terms energy: -348.905500
where:
bonds (distance) C4'-P energy: -70.469
bonds (distance) P-C4' energy: -70.758
flat angles C4'-P-C4' energy: -66.215
flat angles P-C4'-P energy: -45.251
tors. eta vs tors. theta energy: -96.212
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1215.069440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.069440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.512879 (E_RNA)
where:
Base-Base interactions energy: -859.260
where: short stacking energy: -344.074
Base-Backbone interact. energy: 1.122
local terms energy: -357.606217
where:
bonds (distance) C4'-P energy: -68.216
bonds (distance) P-C4' energy: -69.630
flat angles C4'-P-C4' energy: -78.929
flat angles P-C4'-P energy: -43.253
tors. eta vs tors. theta energy: -97.578
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1164.369084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.369084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.946939 (E_RNA)
where:
Base-Base interactions energy: -825.007
where: short stacking energy: -355.748
Base-Backbone interact. energy: -1.145
local terms energy: -338.794661
where:
bonds (distance) C4'-P energy: -59.843
bonds (distance) P-C4' energy: -66.249
flat angles C4'-P-C4' energy: -67.383
flat angles P-C4'-P energy: -47.777
tors. eta vs tors. theta energy: -97.544
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1122.007986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.007986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.802834 (E_RNA)
where:
Base-Base interactions energy: -777.808
where: short stacking energy: -308.587
Base-Backbone interact. energy: -0.552
local terms energy: -344.443303
where:
bonds (distance) C4'-P energy: -64.360
bonds (distance) P-C4' energy: -64.724
flat angles C4'-P-C4' energy: -77.576
flat angles P-C4'-P energy: -52.281
tors. eta vs tors. theta energy: -85.502
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1065.467782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.467782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.648673 (E_RNA)
where:
Base-Base interactions energy: -748.591
where: short stacking energy: -307.680
Base-Backbone interact. energy: -1.059
local terms energy: -317.545906
where:
bonds (distance) C4'-P energy: -52.887
bonds (distance) P-C4' energy: -62.173
flat angles C4'-P-C4' energy: -69.368
flat angles P-C4'-P energy: -36.991
tors. eta vs tors. theta energy: -96.127
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -962.426633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.426633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.112558 (E_RNA)
where:
Base-Base interactions energy: -651.559
where: short stacking energy: -285.973
Base-Backbone interact. energy: -0.531
local terms energy: -311.022718
where:
bonds (distance) C4'-P energy: -54.420
bonds (distance) P-C4' energy: -61.274
flat angles C4'-P-C4' energy: -63.742
flat angles P-C4'-P energy: -53.082
tors. eta vs tors. theta energy: -78.504
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -945.519626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.519626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.341695 (E_RNA)
where:
Base-Base interactions energy: -642.628
where: short stacking energy: -271.414
Base-Backbone interact. energy: -0.417
local terms energy: -303.296281
where:
bonds (distance) C4'-P energy: -56.317
bonds (distance) P-C4' energy: -63.931
flat angles C4'-P-C4' energy: -58.919
flat angles P-C4'-P energy: -44.531
tors. eta vs tors. theta energy: -79.598
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -957.052464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.052464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.472458 (E_RNA)
where:
Base-Base interactions energy: -677.304
where: short stacking energy: -274.440
Base-Backbone interact. energy: 1.070
local terms energy: -282.239143
where:
bonds (distance) C4'-P energy: -56.540
bonds (distance) P-C4' energy: -49.655
flat angles C4'-P-C4' energy: -71.376
flat angles P-C4'-P energy: -39.244
tors. eta vs tors. theta energy: -65.425
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -854.447746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.447746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.263259 (E_RNA)
where:
Base-Base interactions energy: -589.303
where: short stacking energy: -235.486
Base-Backbone interact. energy: -0.511
local terms energy: -265.449494
where:
bonds (distance) C4'-P energy: -53.909
bonds (distance) P-C4' energy: -57.590
flat angles C4'-P-C4' energy: -58.549
flat angles P-C4'-P energy: -40.485
tors. eta vs tors. theta energy: -54.916
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -818.435016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.435016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.136306 (E_RNA)
where:
Base-Base interactions energy: -556.250
where: short stacking energy: -219.727
Base-Backbone interact. energy: -2.506
local terms energy: -260.380521
where:
bonds (distance) C4'-P energy: -55.938
bonds (distance) P-C4' energy: -57.712
flat angles C4'-P-C4' energy: -61.426
flat angles P-C4'-P energy: -27.408
tors. eta vs tors. theta energy: -57.896
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1242.386022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.386022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.323733 (E_RNA)
where:
Base-Base interactions energy: -888.849
where: short stacking energy: -350.408
Base-Backbone interact. energy: -1.150
local terms energy: -353.324929
where:
bonds (distance) C4'-P energy: -55.743
bonds (distance) P-C4' energy: -62.805
flat angles C4'-P-C4' energy: -79.892
flat angles P-C4'-P energy: -56.035
tors. eta vs tors. theta energy: -98.850
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1198.870217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.870217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.588659 (E_RNA)
where:
Base-Base interactions energy: -832.459
where: short stacking energy: -351.418
Base-Backbone interact. energy: -0.224
local terms energy: -367.222487
where:
bonds (distance) C4'-P energy: -66.581
bonds (distance) P-C4' energy: -69.872
flat angles C4'-P-C4' energy: -83.082
flat angles P-C4'-P energy: -48.250
tors. eta vs tors. theta energy: -99.437
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1123.780155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.780155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.467128 (E_RNA)
where:
Base-Base interactions energy: -792.979
where: short stacking energy: -322.951
Base-Backbone interact. energy: -0.590
local terms energy: -330.897832
where:
bonds (distance) C4'-P energy: -61.299
bonds (distance) P-C4' energy: -49.166
flat angles C4'-P-C4' energy: -73.662
flat angles P-C4'-P energy: -62.514
tors. eta vs tors. theta energy: -84.256
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1160.307972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.307972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.734180 (E_RNA)
where:
Base-Base interactions energy: -838.036
where: short stacking energy: -357.459
Base-Backbone interact. energy: -0.357
local terms energy: -322.340690
where:
bonds (distance) C4'-P energy: -56.042
bonds (distance) P-C4' energy: -65.941
flat angles C4'-P-C4' energy: -64.467
flat angles P-C4'-P energy: -40.278
tors. eta vs tors. theta energy: -95.612
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1078.097370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.097370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.398576 (E_RNA)
where:
Base-Base interactions energy: -742.008
where: short stacking energy: -310.667
Base-Backbone interact. energy: -0.931
local terms energy: -336.460128
where:
bonds (distance) C4'-P energy: -59.948
bonds (distance) P-C4' energy: -62.035
flat angles C4'-P-C4' energy: -75.292
flat angles P-C4'-P energy: -47.535
tors. eta vs tors. theta energy: -91.650
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -955.146235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.446580 (E_RNA)
where:
Base-Base interactions energy: -679.665
where: short stacking energy: -277.578
Base-Backbone interact. energy: -0.496
local terms energy: -275.285264
where:
bonds (distance) C4'-P energy: -49.327
bonds (distance) P-C4' energy: -55.177
flat angles C4'-P-C4' energy: -58.930
flat angles P-C4'-P energy: -43.656
tors. eta vs tors. theta energy: -68.196
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -970.789699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.789699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.617025 (E_RNA)
where:
Base-Base interactions energy: -681.615
where: short stacking energy: -280.207
Base-Backbone interact. energy: -1.583
local terms energy: -288.419510
where:
bonds (distance) C4'-P energy: -55.908
bonds (distance) P-C4' energy: -62.135
flat angles C4'-P-C4' energy: -56.171
flat angles P-C4'-P energy: -43.041
tors. eta vs tors. theta energy: -71.165
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -933.079670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.079670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.858900 (E_RNA)
where:
Base-Base interactions energy: -657.277
where: short stacking energy: -274.172
Base-Backbone interact. energy: -1.547
local terms energy: -275.034964
where:
bonds (distance) C4'-P energy: -58.265
bonds (distance) P-C4' energy: -47.395
flat angles C4'-P-C4' energy: -67.325
flat angles P-C4'-P energy: -30.974
tors. eta vs tors. theta energy: -71.077
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -835.232023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.232023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.063451 (E_RNA)
where:
Base-Base interactions energy: -598.305
where: short stacking energy: -236.596
Base-Backbone interact. energy: -2.063
local terms energy: -236.695504
where:
bonds (distance) C4'-P energy: -39.127
bonds (distance) P-C4' energy: -65.691
flat angles C4'-P-C4' energy: -50.761
flat angles P-C4'-P energy: -33.607
tors. eta vs tors. theta energy: -47.510
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -817.195895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.195895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.913158 (E_RNA)
where:
Base-Base interactions energy: -578.280
where: short stacking energy: -223.325
Base-Backbone interact. energy: 0.277
local terms energy: -242.910216
where:
bonds (distance) C4'-P energy: -44.711
bonds (distance) P-C4' energy: -55.323
flat angles C4'-P-C4' energy: -65.536
flat angles P-C4'-P energy: -39.709
tors. eta vs tors. theta energy: -37.633
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: 1, replica: 9
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1240.729502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.729502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.940930 (E_RNA)
where:
Base-Base interactions energy: -880.068
where: short stacking energy: -350.976
Base-Backbone interact. energy: -0.908
local terms energy: -359.965083
where:
bonds (distance) C4'-P energy: -69.961
bonds (distance) P-C4' energy: -62.763
flat angles C4'-P-C4' energy: -86.888
flat angles P-C4'-P energy: -48.223
tors. eta vs tors. theta energy: -92.131
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1163.987410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.987410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.248683 (E_RNA)
where:
Base-Base interactions energy: -807.849
where: short stacking energy: -327.181
Base-Backbone interact. energy: -1.297
local terms energy: -355.102697
where:
bonds (distance) C4'-P energy: -63.795
bonds (distance) P-C4' energy: -74.075
flat angles C4'-P-C4' energy: -76.480
flat angles P-C4'-P energy: -51.696
tors. eta vs tors. theta energy: -89.057
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1162.202024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.202024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.822635 (E_RNA)
where:
Base-Base interactions energy: -805.093
where: short stacking energy: -314.588
Base-Backbone interact. energy: -1.777
local terms energy: -356.266460
where:
bonds (distance) C4'-P energy: -63.162
bonds (distance) P-C4' energy: -65.835
flat angles C4'-P-C4' energy: -77.560
flat angles P-C4'-P energy: -59.033
tors. eta vs tors. theta energy: -90.676
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1156.270532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.270532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.567346 (E_RNA)
where:
Base-Base interactions energy: -828.190
where: short stacking energy: -332.920
Base-Backbone interact. energy: -1.342
local terms energy: -327.036105
where:
bonds (distance) C4'-P energy: -47.853
bonds (distance) P-C4' energy: -51.347
flat angles C4'-P-C4' energy: -79.551
flat angles P-C4'-P energy: -55.275
tors. eta vs tors. theta energy: -93.010
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -1045.154070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.154070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.176100 (E_RNA)
where:
Base-Base interactions energy: -703.322
where: short stacking energy: -294.936
Base-Backbone interact. energy: -1.245
local terms energy: -341.982375
where:
bonds (distance) C4'-P energy: -61.367
bonds (distance) P-C4' energy: -64.911
flat angles C4'-P-C4' energy: -79.278
flat angles P-C4'-P energy: -46.543
tors. eta vs tors. theta energy: -89.883
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -1019.296796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.296796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.982512 (E_RNA)
where:
Base-Base interactions energy: -696.338
where: short stacking energy: -296.262
Base-Backbone interact. energy: 0.390
local terms energy: -326.445438
where:
bonds (distance) C4'-P energy: -68.490
bonds (distance) P-C4' energy: -71.259
flat angles C4'-P-C4' energy: -67.526
flat angles P-C4'-P energy: -43.046
tors. eta vs tors. theta energy: -76.125
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -923.273816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.273816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.272138 (E_RNA)
where:
Base-Base interactions energy: -632.553
where: short stacking energy: -265.965
Base-Backbone interact. energy: -0.783
local terms energy: -292.094537
where:
bonds (distance) C4'-P energy: -55.540
bonds (distance) P-C4' energy: -63.252
flat angles C4'-P-C4' energy: -66.467
flat angles P-C4'-P energy: -46.061
tors. eta vs tors. theta energy: -60.775
Dist. restrs. and SS energy: 1.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -854.969336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.969336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.234434 (E_RNA)
where:
Base-Base interactions energy: -599.749
where: short stacking energy: -235.242
Base-Backbone interact. energy: 1.233
local terms energy: -258.718416
where:
bonds (distance) C4'-P energy: -57.625
bonds (distance) P-C4' energy: -47.121
flat angles C4'-P-C4' energy: -53.850
flat angles P-C4'-P energy: -42.713
tors. eta vs tors. theta energy: -57.409
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -904.024937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.024937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.007001 (E_RNA)
where:
Base-Base interactions energy: -624.386
where: short stacking energy: -256.389
Base-Backbone interact. energy: 0.044
local terms energy: -280.665056
where:
bonds (distance) C4'-P energy: -50.474
bonds (distance) P-C4' energy: -56.032
flat angles C4'-P-C4' energy: -65.120
flat angles P-C4'-P energy: -37.068
tors. eta vs tors. theta energy: -71.971
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -799.342240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.342240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.186804 (E_RNA)
where:
Base-Base interactions energy: -562.246
where: short stacking energy: -227.575
Base-Backbone interact. energy: -0.395
local terms energy: -240.545380
where:
bonds (distance) C4'-P energy: -47.478
bonds (distance) P-C4' energy: -59.226
flat angles C4'-P-C4' energy: -58.107
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -55.780
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: 1, replica: 9
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1239.998284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.998284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.748023 (E_RNA)
where:
Base-Base interactions energy: -872.549
where: short stacking energy: -351.594
Base-Backbone interact. energy: -3.569
local terms energy: -365.629698
where:
bonds (distance) C4'-P energy: -63.185
bonds (distance) P-C4' energy: -71.211
flat angles C4'-P-C4' energy: -71.948
flat angles P-C4'-P energy: -58.403
tors. eta vs tors. theta energy: -100.883
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: 7
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1144.699872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.699872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.839468 (E_RNA)
where:
Base-Base interactions energy: -798.069
where: short stacking energy: -329.911
Base-Backbone interact. energy: -0.137
local terms energy: -346.632881
where:
bonds (distance) C4'-P energy: -64.931
bonds (distance) P-C4' energy: -73.867
flat angles C4'-P-C4' energy: -73.550
flat angles P-C4'-P energy: -46.365
tors. eta vs tors. theta energy: -87.920
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1189.086715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.086715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.347590 (E_RNA)
where:
Base-Base interactions energy: -831.353
where: short stacking energy: -349.468
Base-Backbone interact. energy: -0.882
local terms energy: -357.112833
where:
bonds (distance) C4'-P energy: -59.503
bonds (distance) P-C4' energy: -67.345
flat angles C4'-P-C4' energy: -75.581
flat angles P-C4'-P energy: -53.049
tors. eta vs tors. theta energy: -101.634
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1160.446683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.446683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.050052 (E_RNA)
where:
Base-Base interactions energy: -812.805
where: short stacking energy: -339.717
Base-Backbone interact. energy: -0.943
local terms energy: -348.493409
where:
bonds (distance) C4'-P energy: -68.098
bonds (distance) P-C4' energy: -64.302
flat angles C4'-P-C4' energy: -75.183
flat angles P-C4'-P energy: -44.538
tors. eta vs tors. theta energy: -96.371
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1076.696436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.696436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.597075 (E_RNA)
where:
Base-Base interactions energy: -744.601
where: short stacking energy: -293.277
Base-Backbone interact. energy: 0.960
local terms energy: -333.956747
where:
bonds (distance) C4'-P energy: -69.970
bonds (distance) P-C4' energy: -68.829
flat angles C4'-P-C4' energy: -64.568
flat angles P-C4'-P energy: -50.592
tors. eta vs tors. theta energy: -79.999
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: 6, replica: 2
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -1031.803576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.803576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.264799 (E_RNA)
where:
Base-Base interactions energy: -713.929
where: short stacking energy: -302.239
Base-Backbone interact. energy: -0.974
local terms energy: -318.197450
where:
bonds (distance) C4'-P energy: -53.479
bonds (distance) P-C4' energy: -60.269
flat angles C4'-P-C4' energy: -70.976
flat angles P-C4'-P energy: -51.372
tors. eta vs tors. theta energy: -82.101
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -888.203284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.203284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.767039 (E_RNA)
where:
Base-Base interactions energy: -610.418
where: short stacking energy: -265.155
Base-Backbone interact. energy: 0.094
local terms energy: -279.442491
where:
bonds (distance) C4'-P energy: -53.541
bonds (distance) P-C4' energy: -62.749
flat angles C4'-P-C4' energy: -65.448
flat angles P-C4'-P energy: -39.322
tors. eta vs tors. theta energy: -58.382
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -919.755249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.755249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.399380 (E_RNA)
where:
Base-Base interactions energy: -647.279
where: short stacking energy: -258.616
Base-Backbone interact. energy: -0.153
local terms energy: -274.967343
where:
bonds (distance) C4'-P energy: -55.447
bonds (distance) P-C4' energy: -50.415
flat angles C4'-P-C4' energy: -59.558
flat angles P-C4'-P energy: -47.542
tors. eta vs tors. theta energy: -62.007
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: 9, replica: 6
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -914.320886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.320886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.708947 (E_RNA)
where:
Base-Base interactions energy: -662.574
where: short stacking energy: -261.620
Base-Backbone interact. energy: -0.310
local terms energy: -251.824910
where:
bonds (distance) C4'-P energy: -49.566
bonds (distance) P-C4' energy: -46.497
flat angles C4'-P-C4' energy: -56.938
flat angles P-C4'-P energy: -34.330
tors. eta vs tors. theta energy: -64.494
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -774.999845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.999845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.565638 (E_RNA)
where:
Base-Base interactions energy: -533.799
where: short stacking energy: -227.866
Base-Backbone interact. energy: 2.353
local terms energy: -253.119654
where:
bonds (distance) C4'-P energy: -52.711
bonds (distance) P-C4' energy: -64.123
flat angles C4'-P-C4' energy: -47.418
flat angles P-C4'-P energy: -32.114
tors. eta vs tors. theta energy: -56.754
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: 9
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1237.643105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.643105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.865189 (E_RNA)
where:
Base-Base interactions energy: -884.446
where: short stacking energy: -363.128
Base-Backbone interact. energy: 5.742
local terms energy: -359.160897
where:
bonds (distance) C4'-P energy: -64.215
bonds (distance) P-C4' energy: -66.774
flat angles C4'-P-C4' energy: -78.359
flat angles P-C4'-P energy: -57.535
tors. eta vs tors. theta energy: -92.277
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1182.757774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.757774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.711534 (E_RNA)
where:
Base-Base interactions energy: -838.676
where: short stacking energy: -346.997
Base-Backbone interact. energy: -1.103
local terms energy: -343.932765
where:
bonds (distance) C4'-P energy: -61.082
bonds (distance) P-C4' energy: -65.986
flat angles C4'-P-C4' energy: -80.962
flat angles P-C4'-P energy: -42.662
tors. eta vs tors. theta energy: -93.241
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1125.415448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.415448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.203481 (E_RNA)
where:
Base-Base interactions energy: -779.460
where: short stacking energy: -321.455
Base-Backbone interact. energy: 0.690
local terms energy: -347.432688
where:
bonds (distance) C4'-P energy: -64.842
bonds (distance) P-C4' energy: -66.427
flat angles C4'-P-C4' energy: -79.741
flat angles P-C4'-P energy: -53.681
tors. eta vs tors. theta energy: -82.742
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -1126.783949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.783949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.233404 (E_RNA)
where:
Base-Base interactions energy: -785.004
where: short stacking energy: -320.604
Base-Backbone interact. energy: 0.400
local terms energy: -342.629411
where:
bonds (distance) C4'-P energy: -63.963
bonds (distance) P-C4' energy: -65.075
flat angles C4'-P-C4' energy: -74.694
flat angles P-C4'-P energy: -56.914
tors. eta vs tors. theta energy: -81.982
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1087.556918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.556918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.102661 (E_RNA)
where:
Base-Base interactions energy: -781.142
where: short stacking energy: -318.079
Base-Backbone interact. energy: -0.792
local terms energy: -306.168883
where:
bonds (distance) C4'-P energy: -56.070
bonds (distance) P-C4' energy: -55.498
flat angles C4'-P-C4' energy: -70.171
flat angles P-C4'-P energy: -46.443
tors. eta vs tors. theta energy: -77.987
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -1062.319083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.319083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.902923 (E_RNA)
where:
Base-Base interactions energy: -742.590
where: short stacking energy: -290.447
Base-Backbone interact. energy: 2.144
local terms energy: -322.456939
where:
bonds (distance) C4'-P energy: -61.027
bonds (distance) P-C4' energy: -57.102
flat angles C4'-P-C4' energy: -76.392
flat angles P-C4'-P energy: -47.442
tors. eta vs tors. theta energy: -80.494
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -902.263457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.263457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.994682 (E_RNA)
where:
Base-Base interactions energy: -614.773
where: short stacking energy: -246.912
Base-Backbone interact. energy: 1.640
local terms energy: -289.861953
where:
bonds (distance) C4'-P energy: -53.088
bonds (distance) P-C4' energy: -58.643
flat angles C4'-P-C4' energy: -68.880
flat angles P-C4'-P energy: -48.805
tors. eta vs tors. theta energy: -60.446
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -910.602835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.602835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.334872 (E_RNA)
where:
Base-Base interactions energy: -625.741
where: short stacking energy: -248.964
Base-Backbone interact. energy: -1.658
local terms energy: -283.936176
where:
bonds (distance) C4'-P energy: -59.714
bonds (distance) P-C4' energy: -56.176
flat angles C4'-P-C4' energy: -64.634
flat angles P-C4'-P energy: -40.843
tors. eta vs tors. theta energy: -62.569
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -871.755139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.755139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.539748 (E_RNA)
where:
Base-Base interactions energy: -597.206
where: short stacking energy: -241.405
Base-Backbone interact. energy: -1.416
local terms energy: -273.917751
where:
bonds (distance) C4'-P energy: -55.562
bonds (distance) P-C4' energy: -53.250
flat angles C4'-P-C4' energy: -67.868
flat angles P-C4'-P energy: -43.864
tors. eta vs tors. theta energy: -53.374
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -774.487325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.487325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.786330 (E_RNA)
where:
Base-Base interactions energy: -538.786
where: short stacking energy: -230.345
Base-Backbone interact. energy: -0.611
local terms energy: -239.388434
where:
bonds (distance) C4'-P energy: -46.577
bonds (distance) P-C4' energy: -53.499
flat angles C4'-P-C4' energy: -56.317
flat angles P-C4'-P energy: -31.019
tors. eta vs tors. theta energy: -51.977
Dist. restrs. and SS energy: 4.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1204.966944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.966944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.458010 (E_RNA)
where:
Base-Base interactions energy: -839.488
where: short stacking energy: -339.663
Base-Backbone interact. energy: 0.312
local terms energy: -366.281722
where:
bonds (distance) C4'-P energy: -67.298
bonds (distance) P-C4' energy: -71.283
flat angles C4'-P-C4' energy: -81.458
flat angles P-C4'-P energy: -54.360
tors. eta vs tors. theta energy: -91.882
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1222.401514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.401514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.702420 (E_RNA)
where:
Base-Base interactions energy: -868.807
where: short stacking energy: -347.277
Base-Backbone interact. energy: -1.372
local terms energy: -352.523834
where:
bonds (distance) C4'-P energy: -65.585
bonds (distance) P-C4' energy: -60.948
flat angles C4'-P-C4' energy: -78.830
flat angles P-C4'-P energy: -44.597
tors. eta vs tors. theta energy: -102.563
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1138.837566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.837566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.113236 (E_RNA)
where:
Base-Base interactions energy: -794.082
where: short stacking energy: -334.377
Base-Backbone interact. energy: -2.720
local terms energy: -342.311195
where:
bonds (distance) C4'-P energy: -63.458
bonds (distance) P-C4' energy: -74.234
flat angles C4'-P-C4' energy: -65.893
flat angles P-C4'-P energy: -54.580
tors. eta vs tors. theta energy: -84.145
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -1132.463865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.463865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.983275 (E_RNA)
where:
Base-Base interactions energy: -797.950
where: short stacking energy: -325.899
Base-Backbone interact. energy: -1.806
local terms energy: -333.227865
where:
bonds (distance) C4'-P energy: -54.430
bonds (distance) P-C4' energy: -50.831
flat angles C4'-P-C4' energy: -78.128
flat angles P-C4'-P energy: -55.385
tors. eta vs tors. theta energy: -94.454
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1124.083889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.083889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.905716 (E_RNA)
where:
Base-Base interactions energy: -802.174
where: short stacking energy: -331.822
Base-Backbone interact. energy: -0.171
local terms energy: -322.560334
where:
bonds (distance) C4'-P energy: -54.143
bonds (distance) P-C4' energy: -62.093
flat angles C4'-P-C4' energy: -70.114
flat angles P-C4'-P energy: -43.565
tors. eta vs tors. theta energy: -92.647
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -1038.769221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.769221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.755916 (E_RNA)
where:
Base-Base interactions energy: -724.997
where: short stacking energy: -281.659
Base-Backbone interact. energy: 3.365
local terms energy: -318.308880
where:
bonds (distance) C4'-P energy: -68.164
bonds (distance) P-C4' energy: -61.894
flat angles C4'-P-C4' energy: -63.810
flat angles P-C4'-P energy: -39.230
tors. eta vs tors. theta energy: -85.211
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -955.807723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.807723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.703322 (E_RNA)
where:
Base-Base interactions energy: -648.666
where: short stacking energy: -251.750
Base-Backbone interact. energy: -0.501
local terms energy: -307.536086
where:
bonds (distance) C4'-P energy: -63.612
bonds (distance) P-C4' energy: -64.868
flat angles C4'-P-C4' energy: -67.647
flat angles P-C4'-P energy: -48.334
tors. eta vs tors. theta energy: -63.075
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -869.135041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.135041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.631682 (E_RNA)
where:
Base-Base interactions energy: -610.534
where: short stacking energy: -239.997
Base-Backbone interact. energy: -0.217
local terms energy: -261.880102
where:
bonds (distance) C4'-P energy: -49.793
bonds (distance) P-C4' energy: -61.186
flat angles C4'-P-C4' energy: -61.638
flat angles P-C4'-P energy: -37.348
tors. eta vs tors. theta energy: -51.915
Dist. restrs. and SS energy: 3.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -893.572244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.572244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.905047 (E_RNA)
where:
Base-Base interactions energy: -613.069
where: short stacking energy: -262.208
Base-Backbone interact. energy: -0.639
local terms energy: -281.196218
where:
bonds (distance) C4'-P energy: -44.126
bonds (distance) P-C4' energy: -65.474
flat angles C4'-P-C4' energy: -65.912
flat angles P-C4'-P energy: -31.896
tors. eta vs tors. theta energy: -73.788
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: 10, replica: 5
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -784.574439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.574439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.295635 (E_RNA)
where:
Base-Base interactions energy: -550.167
where: short stacking energy: -230.026
Base-Backbone interact. energy: 3.109
local terms energy: -241.238223
where:
bonds (distance) C4'-P energy: -41.925
bonds (distance) P-C4' energy: -51.032
flat angles C4'-P-C4' energy: -59.575
flat angles P-C4'-P energy: -36.641
tors. eta vs tors. theta energy: -52.065
Dist. restrs. and SS energy: 3.721 (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: 4
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1240.683559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.683559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.198276 (E_RNA)
where:
Base-Base interactions energy: -862.197
where: short stacking energy: -378.972
Base-Backbone interact. energy: 1.240
local terms energy: -380.241331
where:
bonds (distance) C4'-P energy: -67.318
bonds (distance) P-C4' energy: -67.397
flat angles C4'-P-C4' energy: -83.867
flat angles P-C4'-P energy: -56.287
tors. eta vs tors. theta energy: -105.371
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1233.598357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.598357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.140571 (E_RNA)
where:
Base-Base interactions energy: -880.919
where: short stacking energy: -344.910
Base-Backbone interact. energy: -0.769
local terms energy: -352.453093
where:
bonds (distance) C4'-P energy: -69.589
bonds (distance) P-C4' energy: -76.975
flat angles C4'-P-C4' energy: -71.669
flat angles P-C4'-P energy: -40.712
tors. eta vs tors. theta energy: -93.509
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1148.215900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.215900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.968712 (E_RNA)
where:
Base-Base interactions energy: -795.839
where: short stacking energy: -318.164
Base-Backbone interact. energy: -1.683
local terms energy: -351.446871
where:
bonds (distance) C4'-P energy: -68.551
bonds (distance) P-C4' energy: -68.460
flat angles C4'-P-C4' energy: -77.210
flat angles P-C4'-P energy: -52.920
tors. eta vs tors. theta energy: -84.305
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1154.845869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.845869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.092275 (E_RNA)
where:
Base-Base interactions energy: -815.518
where: short stacking energy: -328.950
Base-Backbone interact. energy: -0.461
local terms energy: -339.112943
where:
bonds (distance) C4'-P energy: -68.230
bonds (distance) P-C4' energy: -57.001
flat angles C4'-P-C4' energy: -72.693
flat angles P-C4'-P energy: -45.741
tors. eta vs tors. theta energy: -95.449
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1113.263365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.263365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.801542 (E_RNA)
where:
Base-Base interactions energy: -771.692
where: short stacking energy: -319.816
Base-Backbone interact. energy: -1.950
local terms energy: -340.160501
where:
bonds (distance) C4'-P energy: -61.164
bonds (distance) P-C4' energy: -64.343
flat angles C4'-P-C4' energy: -73.170
flat angles P-C4'-P energy: -50.988
tors. eta vs tors. theta energy: -90.496
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -1035.332219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.332219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.304975 (E_RNA)
where:
Base-Base interactions energy: -725.988
where: short stacking energy: -304.187
Base-Backbone interact. energy: -1.495
local terms energy: -308.821326
where:
bonds (distance) C4'-P energy: -57.613
bonds (distance) P-C4' energy: -56.252
flat angles C4'-P-C4' energy: -73.364
flat angles P-C4'-P energy: -39.292
tors. eta vs tors. theta energy: -82.301
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -932.962807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.962807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.178707 (E_RNA)
where:
Base-Base interactions energy: -629.919
where: short stacking energy: -264.727
Base-Backbone interact. energy: -1.650
local terms energy: -302.609118
where:
bonds (distance) C4'-P energy: -61.173
bonds (distance) P-C4' energy: -72.424
flat angles C4'-P-C4' energy: -65.530
flat angles P-C4'-P energy: -40.583
tors. eta vs tors. theta energy: -62.899
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: 8, replica: 6
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -911.981046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.981046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.416526 (E_RNA)
where:
Base-Base interactions energy: -633.436
where: short stacking energy: -266.270
Base-Backbone interact. energy: -0.424
local terms energy: -279.557114
where:
bonds (distance) C4'-P energy: -45.230
bonds (distance) P-C4' energy: -62.004
flat angles C4'-P-C4' energy: -64.492
flat angles P-C4'-P energy: -38.845
tors. eta vs tors. theta energy: -68.986
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: 9, replica: 3
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -840.406120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.406120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.605051 (E_RNA)
where:
Base-Base interactions energy: -576.714
where: short stacking energy: -242.056
Base-Backbone interact. energy: 2.687
local terms energy: -272.578374
where:
bonds (distance) C4'-P energy: -59.195
bonds (distance) P-C4' energy: -65.867
flat angles C4'-P-C4' energy: -56.035
flat angles P-C4'-P energy: -46.465
tors. eta vs tors. theta energy: -45.016
Dist. restrs. and SS energy: 6.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -805.198277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.198277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.348256 (E_RNA)
where:
Base-Base interactions energy: -549.660
where: short stacking energy: -225.827
Base-Backbone interact. energy: 4.184
local terms energy: -262.872755
where:
bonds (distance) C4'-P energy: -51.175
bonds (distance) P-C4' energy: -68.754
flat angles C4'-P-C4' energy: -50.620
flat angles P-C4'-P energy: -38.287
tors. eta vs tors. theta energy: -54.036
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: 1, replica: 9
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1237.430825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.430825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.734480 (E_RNA)
where:
Base-Base interactions energy: -872.216
where: short stacking energy: -346.090
Base-Backbone interact. energy: -0.307
local terms energy: -365.211538
where:
bonds (distance) C4'-P energy: -64.869
bonds (distance) P-C4' energy: -81.870
flat angles C4'-P-C4' energy: -74.833
flat angles P-C4'-P energy: -50.708
tors. eta vs tors. theta energy: -92.932
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1194.246359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.246359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.810140 (E_RNA)
where:
Base-Base interactions energy: -831.875
where: short stacking energy: -353.361
Base-Backbone interact. energy: 1.085
local terms energy: -364.020537
where:
bonds (distance) C4'-P energy: -60.801
bonds (distance) P-C4' energy: -70.734
flat angles C4'-P-C4' energy: -79.763
flat angles P-C4'-P energy: -53.626
tors. eta vs tors. theta energy: -99.097
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1177.289958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.289958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.635454 (E_RNA)
where:
Base-Base interactions energy: -833.899
where: short stacking energy: -351.701
Base-Backbone interact. energy: -0.260
local terms energy: -343.515645
where:
bonds (distance) C4'-P energy: -49.157
bonds (distance) P-C4' energy: -74.587
flat angles C4'-P-C4' energy: -71.555
flat angles P-C4'-P energy: -52.438
tors. eta vs tors. theta energy: -95.779
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1116.297779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.297779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.735752 (E_RNA)
where:
Base-Base interactions energy: -794.564
where: short stacking energy: -325.461
Base-Backbone interact. energy: 1.288
local terms energy: -323.459784
where:
bonds (distance) C4'-P energy: -64.039
bonds (distance) P-C4' energy: -68.029
flat angles C4'-P-C4' energy: -59.283
flat angles P-C4'-P energy: -49.120
tors. eta vs tors. theta energy: -82.990
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1077.511892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.511892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.966135 (E_RNA)
where:
Base-Base interactions energy: -747.165
where: short stacking energy: -296.274
Base-Backbone interact. energy: -1.145
local terms energy: -329.655973
where:
bonds (distance) C4'-P energy: -62.414
bonds (distance) P-C4' energy: -52.352
flat angles C4'-P-C4' energy: -77.549
flat angles P-C4'-P energy: -56.060
tors. eta vs tors. theta energy: -81.281
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -1057.733293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.733293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.942785 (E_RNA)
where:
Base-Base interactions energy: -746.670
where: short stacking energy: -292.371
Base-Backbone interact. energy: 0.797
local terms energy: -313.069940
where:
bonds (distance) C4'-P energy: -65.257
bonds (distance) P-C4' energy: -68.056
flat angles C4'-P-C4' energy: -54.033
flat angles P-C4'-P energy: -51.740
tors. eta vs tors. theta energy: -73.984
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -953.680364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.680364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.456019 (E_RNA)
where:
Base-Base interactions energy: -657.597
where: short stacking energy: -278.011
Base-Backbone interact. energy: -0.390
local terms energy: -296.469225
where:
bonds (distance) C4'-P energy: -47.534
bonds (distance) P-C4' energy: -63.491
flat angles C4'-P-C4' energy: -66.710
flat angles P-C4'-P energy: -44.957
tors. eta vs tors. theta energy: -73.777
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -952.798567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.798567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.369211 (E_RNA)
where:
Base-Base interactions energy: -640.818
where: short stacking energy: -284.067
Base-Backbone interact. energy: -0.498
local terms energy: -314.052556
where:
bonds (distance) C4'-P energy: -57.639
bonds (distance) P-C4' energy: -58.107
flat angles C4'-P-C4' energy: -71.430
flat angles P-C4'-P energy: -50.198
tors. eta vs tors. theta energy: -76.678
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: 9, replica: 3
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -834.557763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.557763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.750889 (E_RNA)
where:
Base-Base interactions energy: -580.249
where: short stacking energy: -238.946
Base-Backbone interact. energy: -0.028
local terms energy: -256.473334
where:
bonds (distance) C4'-P energy: -47.452
bonds (distance) P-C4' energy: -61.293
flat angles C4'-P-C4' energy: -59.348
flat angles P-C4'-P energy: -39.889
tors. eta vs tors. theta energy: -48.491
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: 10, replica: 5
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -769.962299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.962299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.329978 (E_RNA)
where:
Base-Base interactions energy: -541.843
where: short stacking energy: -208.211
Base-Backbone interact. energy: -0.650
local terms energy: -230.837257
where:
bonds (distance) C4'-P energy: -34.743
bonds (distance) P-C4' energy: -66.907
flat angles C4'-P-C4' energy: -52.396
flat angles P-C4'-P energy: -38.761
tors. eta vs tors. theta energy: -38.031
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: 1, replica: 9
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1240.937980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.937980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.346192 (E_RNA)
where:
Base-Base interactions energy: -879.442
where: short stacking energy: -353.354
Base-Backbone interact. energy: 0.406
local terms energy: -362.310016
where:
bonds (distance) C4'-P energy: -61.041
bonds (distance) P-C4' energy: -70.255
flat angles C4'-P-C4' energy: -78.091
flat angles P-C4'-P energy: -57.274
tors. eta vs tors. theta energy: -95.649
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1189.121977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.121977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.453145 (E_RNA)
where:
Base-Base interactions energy: -823.999
where: short stacking energy: -334.541
Base-Backbone interact. energy: 0.643
local terms energy: -367.463347
where:
bonds (distance) C4'-P energy: -61.341
bonds (distance) P-C4' energy: -63.270
flat angles C4'-P-C4' energy: -81.153
flat angles P-C4'-P energy: -60.349
tors. eta vs tors. theta energy: -101.350
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1160.205559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.205559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.434191 (E_RNA)
where:
Base-Base interactions energy: -810.814
where: short stacking energy: -327.671
Base-Backbone interact. energy: -1.213
local terms energy: -348.407719
where:
bonds (distance) C4'-P energy: -69.907
bonds (distance) P-C4' energy: -63.729
flat angles C4'-P-C4' energy: -72.578
flat angles P-C4'-P energy: -51.853
tors. eta vs tors. theta energy: -90.341
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1108.650198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.650198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.786235 (E_RNA)
where:
Base-Base interactions energy: -770.165
where: short stacking energy: -318.559
Base-Backbone interact. energy: -1.093
local terms energy: -338.528078
where:
bonds (distance) C4'-P energy: -61.514
bonds (distance) P-C4' energy: -64.421
flat angles C4'-P-C4' energy: -73.840
flat angles P-C4'-P energy: -47.849
tors. eta vs tors. theta energy: -90.903
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -1094.834279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.834279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.629957 (E_RNA)
where:
Base-Base interactions energy: -765.216
where: short stacking energy: -310.656
Base-Backbone interact. energy: 0.950
local terms energy: -331.363504
where:
bonds (distance) C4'-P energy: -64.626
bonds (distance) P-C4' energy: -60.895
flat angles C4'-P-C4' energy: -71.960
flat angles P-C4'-P energy: -47.160
tors. eta vs tors. theta energy: -86.722
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -1012.182233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.182233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.571344 (E_RNA)
where:
Base-Base interactions energy: -711.328
where: short stacking energy: -281.234
Base-Backbone interact. energy: 0.462
local terms energy: -302.704534
where:
bonds (distance) C4'-P energy: -42.492
bonds (distance) P-C4' energy: -66.784
flat angles C4'-P-C4' energy: -71.271
flat angles P-C4'-P energy: -52.494
tors. eta vs tors. theta energy: -69.663
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: 7, replica: 1
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -915.575540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.575540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.851972 (E_RNA)
where:
Base-Base interactions energy: -618.043
where: short stacking energy: -259.064
Base-Backbone interact. energy: 0.602
local terms energy: -299.410803
where:
bonds (distance) C4'-P energy: -57.043
bonds (distance) P-C4' energy: -58.982
flat angles C4'-P-C4' energy: -66.484
flat angles P-C4'-P energy: -48.601
tors. eta vs tors. theta energy: -68.301
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -910.791035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.791035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.057229 (E_RNA)
where:
Base-Base interactions energy: -623.700
where: short stacking energy: -272.068
Base-Backbone interact. energy: 1.183
local terms energy: -289.540059
where:
bonds (distance) C4'-P energy: -48.885
bonds (distance) P-C4' energy: -63.442
flat angles C4'-P-C4' energy: -62.402
flat angles P-C4'-P energy: -38.176
tors. eta vs tors. theta energy: -76.635
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -802.142513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.142513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.159065 (E_RNA)
where:
Base-Base interactions energy: -572.681
where: short stacking energy: -233.439
Base-Backbone interact. energy: -0.052
local terms energy: -236.425410
where:
bonds (distance) C4'-P energy: -56.106
bonds (distance) P-C4' energy: -45.335
flat angles C4'-P-C4' energy: -50.828
flat angles P-C4'-P energy: -34.057
tors. eta vs tors. theta energy: -50.099
Dist. restrs. and SS energy: 7.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -771.542871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.542871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.963299 (E_RNA)
where:
Base-Base interactions energy: -545.553
where: short stacking energy: -198.368
Base-Backbone interact. energy: 0.218
local terms energy: -232.628097
where:
bonds (distance) C4'-P energy: -57.761
bonds (distance) P-C4' energy: -50.283
flat angles C4'-P-C4' energy: -56.426
flat angles P-C4'-P energy: -33.452
tors. eta vs tors. theta energy: -34.707
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: 1, replica: 8
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1218.465712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.465712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.284456 (E_RNA)
where:
Base-Base interactions energy: -844.318
where: short stacking energy: -330.317
Base-Backbone interact. energy: -1.719
local terms energy: -375.246607
where:
bonds (distance) C4'-P energy: -71.349
bonds (distance) P-C4' energy: -77.336
flat angles C4'-P-C4' energy: -77.327
flat angles P-C4'-P energy: -52.931
tors. eta vs tors. theta energy: -96.304
Dist. restrs. and SS energy: 2.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1240.266817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.266817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.717293 (E_RNA)
where:
Base-Base interactions energy: -885.175
where: short stacking energy: -358.062
Base-Backbone interact. energy: -2.175
local terms energy: -353.367790
where:
bonds (distance) C4'-P energy: -44.992
bonds (distance) P-C4' energy: -74.480
flat angles C4'-P-C4' energy: -76.807
flat angles P-C4'-P energy: -59.297
tors. eta vs tors. theta energy: -97.792
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1149.172655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.172655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.860208 (E_RNA)
where:
Base-Base interactions energy: -804.408
where: short stacking energy: -335.336
Base-Backbone interact. energy: -1.544
local terms energy: -343.907908
where:
bonds (distance) C4'-P energy: -62.101
bonds (distance) P-C4' energy: -67.738
flat angles C4'-P-C4' energy: -69.649
flat angles P-C4'-P energy: -50.079
tors. eta vs tors. theta energy: -94.341
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -1152.536767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.536767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.116687 (E_RNA)
where:
Base-Base interactions energy: -807.577
where: short stacking energy: -332.885
Base-Backbone interact. energy: -1.222
local terms energy: -344.317858
where:
bonds (distance) C4'-P energy: -57.296
bonds (distance) P-C4' energy: -64.759
flat angles C4'-P-C4' energy: -74.768
flat angles P-C4'-P energy: -56.874
tors. eta vs tors. theta energy: -90.620
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1052.823045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.823045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.213115 (E_RNA)
where:
Base-Base interactions energy: -729.899
where: short stacking energy: -287.773
Base-Backbone interact. energy: -0.434
local terms energy: -322.890506
where:
bonds (distance) C4'-P energy: -69.885
bonds (distance) P-C4' energy: -61.650
flat angles C4'-P-C4' energy: -70.842
flat angles P-C4'-P energy: -48.910
tors. eta vs tors. theta energy: -71.603
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -1068.146338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.146338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.073446 (E_RNA)
where:
Base-Base interactions energy: -761.393
where: short stacking energy: -308.164
Base-Backbone interact. energy: -1.755
local terms energy: -307.345288
where:
bonds (distance) C4'-P energy: -59.738
bonds (distance) P-C4' energy: -57.280
flat angles C4'-P-C4' energy: -64.032
flat angles P-C4'-P energy: -48.813
tors. eta vs tors. theta energy: -77.482
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -942.655281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.655281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.383105 (E_RNA)
where:
Base-Base interactions energy: -630.812
where: short stacking energy: -253.173
Base-Backbone interact. energy: -1.403
local terms energy: -311.168392
where:
bonds (distance) C4'-P energy: -52.043
bonds (distance) P-C4' energy: -64.766
flat angles C4'-P-C4' energy: -73.808
flat angles P-C4'-P energy: -49.018
tors. eta vs tors. theta energy: -71.535
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -918.907985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.907985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.947217 (E_RNA)
where:
Base-Base interactions energy: -618.514
where: short stacking energy: -262.779
Base-Backbone interact. energy: -1.237
local terms energy: -300.196506
where:
bonds (distance) C4'-P energy: -61.918
bonds (distance) P-C4' energy: -60.402
flat angles C4'-P-C4' energy: -68.502
flat angles P-C4'-P energy: -45.572
tors. eta vs tors. theta energy: -63.802
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -804.748634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.748634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.163064 (E_RNA)
where:
Base-Base interactions energy: -565.830
where: short stacking energy: -213.653
Base-Backbone interact. energy: -0.796
local terms energy: -250.536722
where:
bonds (distance) C4'-P energy: -53.566
bonds (distance) P-C4' energy: -54.581
flat angles C4'-P-C4' energy: -61.839
flat angles P-C4'-P energy: -41.165
tors. eta vs tors. theta energy: -39.386
Dist. restrs. and SS energy: 12.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -811.987263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.987263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.339785 (E_RNA)
where:
Base-Base interactions energy: -563.606
where: short stacking energy: -229.159
Base-Backbone interact. energy: 0.589
local terms energy: -253.322015
where:
bonds (distance) C4'-P energy: -60.141
bonds (distance) P-C4' energy: -55.078
flat angles C4'-P-C4' energy: -64.439
flat angles P-C4'-P energy: -34.911
tors. eta vs tors. theta energy: -38.752
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: 1, replica: 8
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1219.206758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.206758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.343448 (E_RNA)
where:
Base-Base interactions energy: -842.925
where: short stacking energy: -355.238
Base-Backbone interact. energy: 0.597
local terms energy: -380.015616
where:
bonds (distance) C4'-P energy: -59.166
bonds (distance) P-C4' energy: -71.908
flat angles C4'-P-C4' energy: -86.606
flat angles P-C4'-P energy: -57.869
tors. eta vs tors. theta energy: -104.467
Dist. restrs. and SS energy: 3.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1232.999224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.999224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.123043 (E_RNA)
where:
Base-Base interactions energy: -865.376
where: short stacking energy: -352.383
Base-Backbone interact. energy: -3.166
local terms energy: -364.580992
where:
bonds (distance) C4'-P energy: -68.377
bonds (distance) P-C4' energy: -71.432
flat angles C4'-P-C4' energy: -70.858
flat angles P-C4'-P energy: -52.291
tors. eta vs tors. theta energy: -101.624
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1148.330740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.330740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.849566 (E_RNA)
where:
Base-Base interactions energy: -797.323
where: short stacking energy: -333.235
Base-Backbone interact. energy: 0.232
local terms energy: -351.759137
where:
bonds (distance) C4'-P energy: -61.482
bonds (distance) P-C4' energy: -65.164
flat angles C4'-P-C4' energy: -72.196
flat angles P-C4'-P energy: -54.232
tors. eta vs tors. theta energy: -98.685
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1142.167421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.167421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.726221 (E_RNA)
where:
Base-Base interactions energy: -798.401
where: short stacking energy: -342.498
Base-Backbone interact. energy: 0.834
local terms energy: -345.160095
where:
bonds (distance) C4'-P energy: -55.740
bonds (distance) P-C4' energy: -71.333
flat angles C4'-P-C4' energy: -73.060
flat angles P-C4'-P energy: -55.936
tors. eta vs tors. theta energy: -89.091
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -1041.358955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.358955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.886259 (E_RNA)
where:
Base-Base interactions energy: -726.359
where: short stacking energy: -310.220
Base-Backbone interact. energy: -2.557
local terms energy: -315.424900
where:
bonds (distance) C4'-P energy: -61.050
bonds (distance) P-C4' energy: -63.303
flat angles C4'-P-C4' energy: -64.086
flat angles P-C4'-P energy: -45.777
tors. eta vs tors. theta energy: -81.207
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -1095.882517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.882517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.528151 (E_RNA)
where:
Base-Base interactions energy: -769.303
where: short stacking energy: -307.532
Base-Backbone interact. energy: 0.905
local terms energy: -328.130441
where:
bonds (distance) C4'-P energy: -63.141
bonds (distance) P-C4' energy: -61.682
flat angles C4'-P-C4' energy: -71.048
flat angles P-C4'-P energy: -42.869
tors. eta vs tors. theta energy: -89.391
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -909.975762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.975762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.034104 (E_RNA)
where:
Base-Base interactions energy: -616.684
where: short stacking energy: -258.408
Base-Backbone interact. energy: -1.994
local terms energy: -292.355884
where:
bonds (distance) C4'-P energy: -60.235
bonds (distance) P-C4' energy: -54.537
flat angles C4'-P-C4' energy: -63.817
flat angles P-C4'-P energy: -52.381
tors. eta vs tors. theta energy: -61.387
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: 8, replica: 6
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -888.926838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.926838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.673710 (E_RNA)
where:
Base-Base interactions energy: -608.049
where: short stacking energy: -263.790
Base-Backbone interact. energy: -0.117
local terms energy: -284.507791
where:
bonds (distance) C4'-P energy: -54.700
bonds (distance) P-C4' energy: -59.856
flat angles C4'-P-C4' energy: -67.550
flat angles P-C4'-P energy: -35.525
tors. eta vs tors. theta energy: -66.876
Dist. restrs. and SS energy: 3.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -821.880627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.880627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.321497 (E_RNA)
where:
Base-Base interactions energy: -598.509
where: short stacking energy: -242.733
Base-Backbone interact. energy: 6.815
local terms energy: -231.627378
where:
bonds (distance) C4'-P energy: -46.192
bonds (distance) P-C4' energy: -47.141
flat angles C4'-P-C4' energy: -54.012
flat angles P-C4'-P energy: -32.401
tors. eta vs tors. theta energy: -51.881
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -823.197342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.197342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.145790 (E_RNA)
where:
Base-Base interactions energy: -561.444
where: short stacking energy: -237.119
Base-Backbone interact. energy: 0.509
local terms energy: -266.210598
where:
bonds (distance) C4'-P energy: -52.271
bonds (distance) P-C4' energy: -62.533
flat angles C4'-P-C4' energy: -63.912
flat angles P-C4'-P energy: -37.497
tors. eta vs tors. theta energy: -49.998
Dist. restrs. and SS energy: 3.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1241.665134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.665134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.551637 (E_RNA)
where:
Base-Base interactions energy: -865.153
where: short stacking energy: -363.771
Base-Backbone interact. energy: 2.681
local terms energy: -381.079156
where:
bonds (distance) C4'-P energy: -68.168
bonds (distance) P-C4' energy: -74.245
flat angles C4'-P-C4' energy: -81.786
flat angles P-C4'-P energy: -49.718
tors. eta vs tors. theta energy: -107.163
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1226.358728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.358728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.149080 (E_RNA)
where:
Base-Base interactions energy: -866.166
where: short stacking energy: -342.426
Base-Backbone interact. energy: 0.429
local terms energy: -361.412902
where:
bonds (distance) C4'-P energy: -71.073
bonds (distance) P-C4' energy: -67.805
flat angles C4'-P-C4' energy: -79.660
flat angles P-C4'-P energy: -49.606
tors. eta vs tors. theta energy: -93.268
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1156.820838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.820838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.277548 (E_RNA)
where:
Base-Base interactions energy: -831.549
where: short stacking energy: -348.918
Base-Backbone interact. energy: 1.249
local terms energy: -326.976835
where:
bonds (distance) C4'-P energy: -61.023
bonds (distance) P-C4' energy: -61.544
flat angles C4'-P-C4' energy: -70.212
flat angles P-C4'-P energy: -38.314
tors. eta vs tors. theta energy: -95.884
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1107.240001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.240001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.763342 (E_RNA)
where:
Base-Base interactions energy: -778.913
where: short stacking energy: -296.892
Base-Backbone interact. energy: -0.018
local terms energy: -328.832558
where:
bonds (distance) C4'-P energy: -61.208
bonds (distance) P-C4' energy: -65.509
flat angles C4'-P-C4' energy: -70.669
flat angles P-C4'-P energy: -40.049
tors. eta vs tors. theta energy: -91.398
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -1127.924873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.924873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.130862 (E_RNA)
where:
Base-Base interactions energy: -795.377
where: short stacking energy: -321.720
Base-Backbone interact. energy: -1.309
local terms energy: -331.445279
where:
bonds (distance) C4'-P energy: -61.310
bonds (distance) P-C4' energy: -56.710
flat angles C4'-P-C4' energy: -71.098
flat angles P-C4'-P energy: -45.847
tors. eta vs tors. theta energy: -96.480
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -1038.210807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.210807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.500303 (E_RNA)
where:
Base-Base interactions energy: -720.602
where: short stacking energy: -303.436
Base-Backbone interact. energy: 4.215
local terms energy: -323.113404
where:
bonds (distance) C4'-P energy: -61.717
bonds (distance) P-C4' energy: -55.631
flat angles C4'-P-C4' energy: -71.255
flat angles P-C4'-P energy: -52.065
tors. eta vs tors. theta energy: -82.445
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: 7, replica: 6
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -919.541979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.541979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.466671 (E_RNA)
where:
Base-Base interactions energy: -644.743
where: short stacking energy: -247.833
Base-Backbone interact. energy: -1.575
local terms energy: -275.148187
where:
bonds (distance) C4'-P energy: -51.167
bonds (distance) P-C4' energy: -46.869
flat angles C4'-P-C4' energy: -68.697
flat angles P-C4'-P energy: -38.775
tors. eta vs tors. theta energy: -69.640
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -934.098165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.098165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.440883 (E_RNA)
where:
Base-Base interactions energy: -657.750
where: short stacking energy: -273.225
Base-Backbone interact. energy: -0.668
local terms energy: -276.023059
where:
bonds (distance) C4'-P energy: -45.389
bonds (distance) P-C4' energy: -57.749
flat angles C4'-P-C4' energy: -62.887
flat angles P-C4'-P energy: -41.866
tors. eta vs tors. theta energy: -68.132
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -818.281021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.281021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.070726 (E_RNA)
where:
Base-Base interactions energy: -573.285
where: short stacking energy: -219.142
Base-Backbone interact. energy: 0.011
local terms energy: -245.796714
where:
bonds (distance) C4'-P energy: -47.612
bonds (distance) P-C4' energy: -60.757
flat angles C4'-P-C4' energy: -65.047
flat angles P-C4'-P energy: -35.860
tors. eta vs tors. theta energy: -36.520
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -795.088069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.088069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.093893 (E_RNA)
where:
Base-Base interactions energy: -567.179
where: short stacking energy: -223.716
Base-Backbone interact. energy: -0.671
local terms energy: -236.243036
where:
bonds (distance) C4'-P energy: -55.187
bonds (distance) P-C4' energy: -58.624
flat angles C4'-P-C4' energy: -44.947
flat angles P-C4'-P energy: -32.179
tors. eta vs tors. theta energy: -45.305
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: 1, replica: 8
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1220.502474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.502474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.327424 (E_RNA)
where:
Base-Base interactions energy: -859.123
where: short stacking energy: -358.426
Base-Backbone interact. energy: -1.437
local terms energy: -362.767926
where:
bonds (distance) C4'-P energy: -66.488
bonds (distance) P-C4' energy: -66.972
flat angles C4'-P-C4' energy: -73.235
flat angles P-C4'-P energy: -49.060
tors. eta vs tors. theta energy: -107.014
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: 2, replica: 9
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1223.613723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.613723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.989578 (E_RNA)
where:
Base-Base interactions energy: -862.913
where: short stacking energy: -358.103
Base-Backbone interact. energy: -0.498
local terms energy: -360.578294
where:
bonds (distance) C4'-P energy: -59.396
bonds (distance) P-C4' energy: -66.526
flat angles C4'-P-C4' energy: -80.307
flat angles P-C4'-P energy: -49.924
tors. eta vs tors. theta energy: -104.425
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1151.372490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.372490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.759546 (E_RNA)
where:
Base-Base interactions energy: -817.110
where: short stacking energy: -326.766
Base-Backbone interact. energy: -0.714
local terms energy: -334.935327
where:
bonds (distance) C4'-P energy: -58.439
bonds (distance) P-C4' energy: -64.271
flat angles C4'-P-C4' energy: -75.815
flat angles P-C4'-P energy: -49.655
tors. eta vs tors. theta energy: -86.755
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: 4, replica: 7
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -1103.833284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.833284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.577600 (E_RNA)
where:
Base-Base interactions energy: -770.459
where: short stacking energy: -303.968
Base-Backbone interact. energy: 2.266
local terms energy: -336.385223
where:
bonds (distance) C4'-P energy: -68.304
bonds (distance) P-C4' energy: -76.616
flat angles C4'-P-C4' energy: -63.694
flat angles P-C4'-P energy: -41.840
tors. eta vs tors. theta energy: -85.931
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1119.111727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.111727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.917697 (E_RNA)
where:
Base-Base interactions energy: -773.151
where: short stacking energy: -325.850
Base-Backbone interact. energy: -1.502
local terms energy: -347.442507
where:
bonds (distance) C4'-P energy: -67.222
bonds (distance) P-C4' energy: -64.821
flat angles C4'-P-C4' energy: -75.947
flat angles P-C4'-P energy: -50.313
tors. eta vs tors. theta energy: -89.140
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -1029.573805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.573805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.186067 (E_RNA)
where:
Base-Base interactions energy: -736.283
where: short stacking energy: -299.156
Base-Backbone interact. energy: 0.004
local terms energy: -293.907400
where:
bonds (distance) C4'-P energy: -56.829
bonds (distance) P-C4' energy: -52.565
flat angles C4'-P-C4' energy: -59.908
flat angles P-C4'-P energy: -40.740
tors. eta vs tors. theta energy: -83.867
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -926.248206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.248206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.604151 (E_RNA)
where:
Base-Base interactions energy: -628.296
where: short stacking energy: -271.253
Base-Backbone interact. energy: -1.554
local terms energy: -296.754063
where:
bonds (distance) C4'-P energy: -62.692
bonds (distance) P-C4' energy: -60.349
flat angles C4'-P-C4' energy: -56.268
flat angles P-C4'-P energy: -49.937
tors. eta vs tors. theta energy: -67.507
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -915.804182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.804182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.988927 (E_RNA)
where:
Base-Base interactions energy: -640.843
where: short stacking energy: -257.726
Base-Backbone interact. energy: -0.833
local terms energy: -275.312484
where:
bonds (distance) C4'-P energy: -55.255
bonds (distance) P-C4' energy: -54.636
flat angles C4'-P-C4' energy: -60.634
flat angles P-C4'-P energy: -34.920
tors. eta vs tors. theta energy: -69.867
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -828.038062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.038062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.236956 (E_RNA)
where:
Base-Base interactions energy: -572.571
where: short stacking energy: -252.187
Base-Backbone interact. energy: -2.261
local terms energy: -254.404984
where:
bonds (distance) C4'-P energy: -48.998
bonds (distance) P-C4' energy: -61.401
flat angles C4'-P-C4' energy: -57.375
flat angles P-C4'-P energy: -33.831
tors. eta vs tors. theta energy: -52.800
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -806.426690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.426690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.345070 (E_RNA)
where:
Base-Base interactions energy: -583.932
where: short stacking energy: -233.121
Base-Backbone interact. energy: 0.262
local terms energy: -225.674984
where:
bonds (distance) C4'-P energy: -39.028
bonds (distance) P-C4' energy: -47.815
flat angles C4'-P-C4' energy: -55.919
flat angles P-C4'-P energy: -28.792
tors. eta vs tors. theta energy: -54.121
Dist. restrs. and SS energy: 2.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1246.008180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.008180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.460883 (E_RNA)
where:
Base-Base interactions energy: -887.751
where: short stacking energy: -365.126
Base-Backbone interact. energy: 0.735
local terms energy: -359.444579
where:
bonds (distance) C4'-P energy: -64.087
bonds (distance) P-C4' energy: -65.740
flat angles C4'-P-C4' energy: -72.382
flat angles P-C4'-P energy: -49.585
tors. eta vs tors. theta energy: -107.651
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1218.798200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.798200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.475308 (E_RNA)
where:
Base-Base interactions energy: -853.206
where: short stacking energy: -349.523
Base-Backbone interact. energy: -1.016
local terms energy: -365.253714
where:
bonds (distance) C4'-P energy: -69.964
bonds (distance) P-C4' energy: -71.509
flat angles C4'-P-C4' energy: -77.050
flat angles P-C4'-P energy: -49.448
tors. eta vs tors. theta energy: -97.283
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -1157.471412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.471412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.276070 (E_RNA)
where:
Base-Base interactions energy: -818.387
where: short stacking energy: -323.189
Base-Backbone interact. energy: -1.339
local terms energy: -340.550124
where:
bonds (distance) C4'-P energy: -60.035
bonds (distance) P-C4' energy: -67.128
flat angles C4'-P-C4' energy: -70.362
flat angles P-C4'-P energy: -56.391
tors. eta vs tors. theta energy: -86.634
Dist. restrs. and SS energy: 2.805 (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: 7
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1120.390474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.390474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.879355 (E_RNA)
where:
Base-Base interactions energy: -792.620
where: short stacking energy: -331.507
Base-Backbone interact. energy: -0.058
local terms energy: -328.201805
where:
bonds (distance) C4'-P energy: -72.083
bonds (distance) P-C4' energy: -50.121
flat angles C4'-P-C4' energy: -66.173
flat angles P-C4'-P energy: -54.117
tors. eta vs tors. theta energy: -85.707
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -1123.361057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.361057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.528675 (E_RNA)
where:
Base-Base interactions energy: -804.738
where: short stacking energy: -311.850
Base-Backbone interact. energy: -1.708
local terms energy: -317.082419
where:
bonds (distance) C4'-P energy: -50.884
bonds (distance) P-C4' energy: -61.019
flat angles C4'-P-C4' energy: -74.916
flat angles P-C4'-P energy: -41.135
tors. eta vs tors. theta energy: -89.128
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -1009.798351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.798351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.756230 (E_RNA)
where:
Base-Base interactions energy: -710.157
where: short stacking energy: -285.502
Base-Backbone interact. energy: 6.257
local terms energy: -306.856492
where:
bonds (distance) C4'-P energy: -61.055
bonds (distance) P-C4' energy: -60.110
flat angles C4'-P-C4' energy: -70.781
flat angles P-C4'-P energy: -48.788
tors. eta vs tors. theta energy: -66.124
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -910.268130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.268130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.531429 (E_RNA)
where:
Base-Base interactions energy: -618.703
where: short stacking energy: -254.072
Base-Backbone interact. energy: 8.097
local terms energy: -300.924982
where:
bonds (distance) C4'-P energy: -59.992
bonds (distance) P-C4' energy: -60.582
flat angles C4'-P-C4' energy: -63.443
flat angles P-C4'-P energy: -46.149
tors. eta vs tors. theta energy: -70.759
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -912.651235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.651235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.218902 (E_RNA)
where:
Base-Base interactions energy: -616.731
where: short stacking energy: -259.178
Base-Backbone interact. energy: -0.447
local terms energy: -298.933321
where:
bonds (distance) C4'-P energy: -55.935
bonds (distance) P-C4' energy: -57.566
flat angles C4'-P-C4' energy: -70.923
flat angles P-C4'-P energy: -44.573
tors. eta vs tors. theta energy: -69.937
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -831.229755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.229755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.557489 (E_RNA)
where:
Base-Base interactions energy: -591.540
where: short stacking energy: -231.518
Base-Backbone interact. energy: -2.497
local terms energy: -238.520532
where:
bonds (distance) C4'-P energy: -51.652
bonds (distance) P-C4' energy: -52.283
flat angles C4'-P-C4' energy: -55.369
flat angles P-C4'-P energy: -21.519
tors. eta vs tors. theta energy: -57.698
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -802.436732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.436732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.113660 (E_RNA)
where:
Base-Base interactions energy: -551.392
where: short stacking energy: -220.544
Base-Backbone interact. energy: -1.340
local terms energy: -253.418390
where:
bonds (distance) C4'-P energy: -45.597
bonds (distance) P-C4' energy: -50.978
flat angles C4'-P-C4' energy: -65.768
flat angles P-C4'-P energy: -42.847
tors. eta vs tors. theta energy: -48.228
Dist. restrs. and SS energy: 3.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1235.535042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.535042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.921647 (E_RNA)
where:
Base-Base interactions energy: -873.660
where: short stacking energy: -350.797
Base-Backbone interact. energy: -0.254
local terms energy: -362.007889
where:
bonds (distance) C4'-P energy: -54.974
bonds (distance) P-C4' energy: -63.642
flat angles C4'-P-C4' energy: -78.752
flat angles P-C4'-P energy: -61.323
tors. eta vs tors. theta energy: -103.316
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1183.891658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.891658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.914153 (E_RNA)
where:
Base-Base interactions energy: -817.910
where: short stacking energy: -339.861
Base-Backbone interact. energy: 3.693
local terms energy: -370.697062
where:
bonds (distance) C4'-P energy: -76.192
bonds (distance) P-C4' energy: -71.446
flat angles C4'-P-C4' energy: -71.743
flat angles P-C4'-P energy: -59.303
tors. eta vs tors. theta energy: -92.013
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1192.108770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.108770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.302232 (E_RNA)
where:
Base-Base interactions energy: -842.765
where: short stacking energy: -344.716
Base-Backbone interact. energy: -0.346
local terms energy: -349.191823
where:
bonds (distance) C4'-P energy: -67.581
bonds (distance) P-C4' energy: -65.016
flat angles C4'-P-C4' energy: -68.998
flat angles P-C4'-P energy: -52.868
tors. eta vs tors. theta energy: -94.728
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -1120.612988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.612988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.823773 (E_RNA)
where:
Base-Base interactions energy: -792.164
where: short stacking energy: -316.559
Base-Backbone interact. energy: -1.910
local terms energy: -326.749202
where:
bonds (distance) C4'-P energy: -55.521
bonds (distance) P-C4' energy: -66.487
flat angles C4'-P-C4' energy: -68.474
flat angles P-C4'-P energy: -48.091
tors. eta vs tors. theta energy: -88.176
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -1074.582990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.582990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.672487 (E_RNA)
where:
Base-Base interactions energy: -744.075
where: short stacking energy: -303.119
Base-Backbone interact. energy: -1.541
local terms energy: -330.056465
where:
bonds (distance) C4'-P energy: -55.370
bonds (distance) P-C4' energy: -62.380
flat angles C4'-P-C4' energy: -72.071
flat angles P-C4'-P energy: -57.855
tors. eta vs tors. theta energy: -82.380
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -1029.530059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.530059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.184726 (E_RNA)
where:
Base-Base interactions energy: -721.911
where: short stacking energy: -286.739
Base-Backbone interact. energy: -1.217
local terms energy: -307.057204
where:
bonds (distance) C4'-P energy: -59.996
bonds (distance) P-C4' energy: -51.250
flat angles C4'-P-C4' energy: -60.410
flat angles P-C4'-P energy: -50.403
tors. eta vs tors. theta energy: -84.999
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -914.942278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.942278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.118231 (E_RNA)
where:
Base-Base interactions energy: -631.674
where: short stacking energy: -267.605
Base-Backbone interact. energy: -0.483
local terms energy: -282.960587
where:
bonds (distance) C4'-P energy: -43.350
bonds (distance) P-C4' energy: -71.308
flat angles C4'-P-C4' energy: -65.964
flat angles P-C4'-P energy: -38.565
tors. eta vs tors. theta energy: -63.773
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -912.328110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.328110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.653047 (E_RNA)
where:
Base-Base interactions energy: -625.717
where: short stacking energy: -254.548
Base-Backbone interact. energy: -0.455
local terms energy: -289.480825
where:
bonds (distance) C4'-P energy: -62.018
bonds (distance) P-C4' energy: -47.245
flat angles C4'-P-C4' energy: -67.296
flat angles P-C4'-P energy: -45.909
tors. eta vs tors. theta energy: -67.014
Dist. restrs. and SS energy: 3.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -835.659297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.659297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.002949 (E_RNA)
where:
Base-Base interactions energy: -578.845
where: short stacking energy: -234.698
Base-Backbone interact. energy: 0.987
local terms energy: -263.292542
where:
bonds (distance) C4'-P energy: -53.208
bonds (distance) P-C4' energy: -61.531
flat angles C4'-P-C4' energy: -55.821
flat angles P-C4'-P energy: -36.262
tors. eta vs tors. theta energy: -56.470
Dist. restrs. and SS energy: 5.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -801.491029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.491029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.374461 (E_RNA)
where:
Base-Base interactions energy: -564.270
where: short stacking energy: -256.595
Base-Backbone interact. energy: 2.217
local terms energy: -245.322258
where:
bonds (distance) C4'-P energy: -51.534
bonds (distance) P-C4' energy: -47.816
flat angles C4'-P-C4' energy: -52.345
flat angles P-C4'-P energy: -23.725
tors. eta vs tors. theta energy: -69.902
Dist. restrs. and SS energy: 5.883 (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: 9
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1244.285776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.285776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.481131 (E_RNA)
where:
Base-Base interactions energy: -857.033
where: short stacking energy: -362.099
Base-Backbone interact. energy: -1.477
local terms energy: -385.971318
where:
bonds (distance) C4'-P energy: -66.510
bonds (distance) P-C4' energy: -68.037
flat angles C4'-P-C4' energy: -85.532
flat angles P-C4'-P energy: -59.823
tors. eta vs tors. theta energy: -106.068
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1210.522556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.522556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.962689 (E_RNA)
where:
Base-Base interactions energy: -844.171
where: short stacking energy: -348.201
Base-Backbone interact. energy: -2.162
local terms energy: -364.629515
where:
bonds (distance) C4'-P energy: -69.881
bonds (distance) P-C4' energy: -69.507
flat angles C4'-P-C4' energy: -75.701
flat angles P-C4'-P energy: -51.803
tors. eta vs tors. theta energy: -97.736
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1169.243291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.243291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.690564 (E_RNA)
where:
Base-Base interactions energy: -824.956
where: short stacking energy: -338.384
Base-Backbone interact. energy: 0.849
local terms energy: -345.583883
where:
bonds (distance) C4'-P energy: -67.218
bonds (distance) P-C4' energy: -55.824
flat angles C4'-P-C4' energy: -70.840
flat angles P-C4'-P energy: -57.246
tors. eta vs tors. theta energy: -94.457
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1131.568942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.568942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.343877 (E_RNA)
where:
Base-Base interactions energy: -798.675
where: short stacking energy: -322.208
Base-Backbone interact. energy: -0.977
local terms energy: -332.692277
where:
bonds (distance) C4'-P energy: -60.198
bonds (distance) P-C4' energy: -61.732
flat angles C4'-P-C4' energy: -77.041
flat angles P-C4'-P energy: -49.437
tors. eta vs tors. theta energy: -84.285
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -1082.985587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.985587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.563375 (E_RNA)
where:
Base-Base interactions energy: -771.986
where: short stacking energy: -316.940
Base-Backbone interact. energy: -1.410
local terms energy: -310.397519
where:
bonds (distance) C4'-P energy: -48.787
bonds (distance) P-C4' energy: -65.857
flat angles C4'-P-C4' energy: -67.175
flat angles P-C4'-P energy: -39.558
tors. eta vs tors. theta energy: -89.020
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -1047.041985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.041985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.148726 (E_RNA)
where:
Base-Base interactions energy: -724.028
where: short stacking energy: -299.672
Base-Backbone interact. energy: -2.639
local terms energy: -320.481270
where:
bonds (distance) C4'-P energy: -67.760
bonds (distance) P-C4' energy: -70.245
flat angles C4'-P-C4' energy: -62.060
flat angles P-C4'-P energy: -46.010
tors. eta vs tors. theta energy: -74.406
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -963.225402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.225402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.062768 (E_RNA)
where:
Base-Base interactions energy: -652.991
where: short stacking energy: -285.498
Base-Backbone interact. energy: 1.949
local terms energy: -314.021552
where:
bonds (distance) C4'-P energy: -52.527
bonds (distance) P-C4' energy: -65.506
flat angles C4'-P-C4' energy: -64.419
flat angles P-C4'-P energy: -47.430
tors. eta vs tors. theta energy: -84.140
Dist. restrs. and SS energy: 1.837 (S_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: 270
Temperature: 1.250000
Total energy: -894.122357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.122357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.105717 (E_RNA)
where:
Base-Base interactions energy: -608.878
where: short stacking energy: -243.435
Base-Backbone interact. energy: -2.177
local terms energy: -284.050912
where:
bonds (distance) C4'-P energy: -40.215
bonds (distance) P-C4' energy: -57.090
flat angles C4'-P-C4' energy: -67.923
flat angles P-C4'-P energy: -43.120
tors. eta vs tors. theta energy: -75.702
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -799.961405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.961405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.762421 (E_RNA)
where:
Base-Base interactions energy: -549.832
where: short stacking energy: -210.080
Base-Backbone interact. energy: -1.113
local terms energy: -251.817860
where:
bonds (distance) C4'-P energy: -52.220
bonds (distance) P-C4' energy: -55.577
flat angles C4'-P-C4' energy: -61.864
flat angles P-C4'-P energy: -36.079
tors. eta vs tors. theta energy: -46.077
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -828.379791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.379791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.700683 (E_RNA)
where:
Base-Base interactions energy: -571.337
where: short stacking energy: -220.537
Base-Backbone interact. energy: -1.052
local terms energy: -259.311209
where:
bonds (distance) C4'-P energy: -57.629
bonds (distance) P-C4' energy: -54.261
flat angles C4'-P-C4' energy: -60.522
flat angles P-C4'-P energy: -44.530
tors. eta vs tors. theta energy: -42.368
Dist. restrs. and SS energy: 3.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1242.159606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.159606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.225315 (E_RNA)
where:
Base-Base interactions energy: -869.240
where: short stacking energy: -342.639
Base-Backbone interact. energy: -0.298
local terms energy: -372.686640
where:
bonds (distance) C4'-P energy: -73.440
bonds (distance) P-C4' energy: -74.833
flat angles C4'-P-C4' energy: -75.407
flat angles P-C4'-P energy: -53.174
tors. eta vs tors. theta energy: -95.833
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1201.685464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.685464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.575692 (E_RNA)
where:
Base-Base interactions energy: -837.148
where: short stacking energy: -345.091
Base-Backbone interact. energy: -1.127
local terms energy: -364.299989
where:
bonds (distance) C4'-P energy: -67.828
bonds (distance) P-C4' energy: -68.866
flat angles C4'-P-C4' energy: -79.524
flat angles P-C4'-P energy: -51.791
tors. eta vs tors. theta energy: -96.290
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -1203.994266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.994266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.267612 (E_RNA)
where:
Base-Base interactions energy: -858.468
where: short stacking energy: -340.067
Base-Backbone interact. energy: -0.160
local terms energy: -345.639306
where:
bonds (distance) C4'-P energy: -50.114
bonds (distance) P-C4' energy: -63.311
flat angles C4'-P-C4' energy: -79.549
flat angles P-C4'-P energy: -57.630
tors. eta vs tors. theta energy: -95.035
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1149.351254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.351254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.461013 (E_RNA)
where:
Base-Base interactions energy: -808.395
where: short stacking energy: -324.856
Base-Backbone interact. energy: -0.613
local terms energy: -341.453633
where:
bonds (distance) C4'-P energy: -64.692
bonds (distance) P-C4' energy: -55.731
flat angles C4'-P-C4' energy: -73.588
flat angles P-C4'-P energy: -53.702
tors. eta vs tors. theta energy: -93.740
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1065.878706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.878706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.253363 (E_RNA)
where:
Base-Base interactions energy: -757.298
where: short stacking energy: -311.217
Base-Backbone interact. energy: 2.070
local terms energy: -311.025600
where:
bonds (distance) C4'-P energy: -51.211
bonds (distance) P-C4' energy: -51.822
flat angles C4'-P-C4' energy: -75.851
flat angles P-C4'-P energy: -44.568
tors. eta vs tors. theta energy: -87.574
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -1032.620122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.620122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.219869 (E_RNA)
where:
Base-Base interactions energy: -710.636
where: short stacking energy: -300.585
Base-Backbone interact. energy: -1.431
local terms energy: -321.153002
where:
bonds (distance) C4'-P energy: -72.902
bonds (distance) P-C4' energy: -54.806
flat angles C4'-P-C4' energy: -66.115
flat angles P-C4'-P energy: -49.192
tors. eta vs tors. theta energy: -78.138
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -967.859409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.859409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.300104 (E_RNA)
where:
Base-Base interactions energy: -661.267
where: short stacking energy: -272.808
Base-Backbone interact. energy: 1.645
local terms energy: -313.275405
where:
bonds (distance) C4'-P energy: -52.122
bonds (distance) P-C4' energy: -61.349
flat angles C4'-P-C4' energy: -64.901
flat angles P-C4'-P energy: -51.640
tors. eta vs tors. theta energy: -83.263
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.597 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -883.858588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.858588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.817587 (E_RNA)
where:
Base-Base interactions energy: -607.161
where: short stacking energy: -262.695
Base-Backbone interact. energy: -0.590
local terms energy: -278.066555
where:
bonds (distance) C4'-P energy: -51.100
bonds (distance) P-C4' energy: -62.858
flat angles C4'-P-C4' energy: -65.908
flat angles P-C4'-P energy: -32.684
tors. eta vs tors. theta energy: -65.516
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: 9, replica: 5
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -815.255826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.255826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.989991 (E_RNA)
where:
Base-Base interactions energy: -546.130
where: short stacking energy: -226.677
Base-Backbone interact. energy: -2.158
local terms energy: -269.701880
where:
bonds (distance) C4'-P energy: -44.235
bonds (distance) P-C4' energy: -65.266
flat angles C4'-P-C4' energy: -67.095
flat angles P-C4'-P energy: -38.399
tors. eta vs tors. theta energy: -54.707
Dist. restrs. and SS energy: 2.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -781.891552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.891552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.686843 (E_RNA)
where:
Base-Base interactions energy: -521.778
where: short stacking energy: -219.446
Base-Backbone interact. energy: 0.309
local terms energy: -266.218690
where:
bonds (distance) C4'-P energy: -58.518
bonds (distance) P-C4' energy: -66.238
flat angles C4'-P-C4' energy: -52.605
flat angles P-C4'-P energy: -41.421
tors. eta vs tors. theta energy: -47.436
Dist. restrs. and SS energy: 5.795 (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: 9
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1258.678716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.678716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.206536 (E_RNA)
where:
Base-Base interactions energy: -877.531
where: short stacking energy: -364.160
Base-Backbone interact. energy: -1.476
local terms energy: -380.199480
where:
bonds (distance) C4'-P energy: -61.140
bonds (distance) P-C4' energy: -71.435
flat angles C4'-P-C4' energy: -80.161
flat angles P-C4'-P energy: -59.683
tors. eta vs tors. theta energy: -107.781
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1197.497225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.497225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.837293 (E_RNA)
where:
Base-Base interactions energy: -831.130
where: short stacking energy: -341.558
Base-Backbone interact. energy: -1.062
local terms energy: -366.009850
where:
bonds (distance) C4'-P energy: -62.593
bonds (distance) P-C4' energy: -74.896
flat angles C4'-P-C4' energy: -83.645
flat angles P-C4'-P energy: -47.765
tors. eta vs tors. theta energy: -97.111
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1149.255632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.255632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.773945 (E_RNA)
where:
Base-Base interactions energy: -815.278
where: short stacking energy: -332.423
Base-Backbone interact. energy: 1.511
local terms energy: -336.007279
where:
bonds (distance) C4'-P energy: -65.023
bonds (distance) P-C4' energy: -57.003
flat angles C4'-P-C4' energy: -68.994
flat angles P-C4'-P energy: -55.710
tors. eta vs tors. theta energy: -89.277
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1129.457516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.457516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.854315 (E_RNA)
where:
Base-Base interactions energy: -786.561
where: short stacking energy: -310.855
Base-Backbone interact. energy: -0.704
local terms energy: -342.589126
where:
bonds (distance) C4'-P energy: -68.635
bonds (distance) P-C4' energy: -65.918
flat angles C4'-P-C4' energy: -77.949
flat angles P-C4'-P energy: -52.625
tors. eta vs tors. theta energy: -77.461
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -1045.190217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.190217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.367003 (E_RNA)
where:
Base-Base interactions energy: -728.975
where: short stacking energy: -304.494
Base-Backbone interact. energy: -1.534
local terms energy: -314.858335
where:
bonds (distance) C4'-P energy: -58.339
bonds (distance) P-C4' energy: -64.543
flat angles C4'-P-C4' energy: -72.457
flat angles P-C4'-P energy: -40.817
tors. eta vs tors. theta energy: -78.702
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -1047.663153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.663153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.239845 (E_RNA)
where:
Base-Base interactions energy: -743.127
where: short stacking energy: -300.192
Base-Backbone interact. energy: -1.242
local terms energy: -303.870936
where:
bonds (distance) C4'-P energy: -52.797
bonds (distance) P-C4' energy: -63.031
flat angles C4'-P-C4' energy: -63.535
flat angles P-C4'-P energy: -50.794
tors. eta vs tors. theta energy: -73.713
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -939.336549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.336549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.796095 (E_RNA)
where:
Base-Base interactions energy: -648.170
where: short stacking energy: -280.998
Base-Backbone interact. energy: -1.180
local terms energy: -290.446539
where:
bonds (distance) C4'-P energy: -50.001
bonds (distance) P-C4' energy: -66.988
flat angles C4'-P-C4' energy: -69.031
flat angles P-C4'-P energy: -38.648
tors. eta vs tors. theta energy: -65.778
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -909.521410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.612624 (E_RNA)
where:
Base-Base interactions energy: -637.079
where: short stacking energy: -253.470
Base-Backbone interact. energy: -0.251
local terms energy: -273.282793
where:
bonds (distance) C4'-P energy: -55.898
bonds (distance) P-C4' energy: -62.618
flat angles C4'-P-C4' energy: -65.601
flat angles P-C4'-P energy: -27.359
tors. eta vs tors. theta energy: -61.807
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: 9, replica: 3
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -803.079105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.079105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.590034 (E_RNA)
where:
Base-Base interactions energy: -546.810
where: short stacking energy: -229.276
Base-Backbone interact. energy: -1.762
local terms energy: -259.018085
where:
bonds (distance) C4'-P energy: -54.413
bonds (distance) P-C4' energy: -55.439
flat angles C4'-P-C4' energy: -54.040
flat angles P-C4'-P energy: -33.605
tors. eta vs tors. theta energy: -61.521
Dist. restrs. and SS energy: 4.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -778.760668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.760668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.763130 (E_RNA)
where:
Base-Base interactions energy: -543.896
where: short stacking energy: -229.852
Base-Backbone interact. energy: 4.012
local terms energy: -243.879343
where:
bonds (distance) C4'-P energy: -51.013
bonds (distance) P-C4' energy: -64.905
flat angles C4'-P-C4' energy: -43.378
flat angles P-C4'-P energy: -32.410
tors. eta vs tors. theta energy: -52.173
Dist. restrs. and SS energy: 5.002 (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: 9
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1262.377235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.377235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.938592 (E_RNA)
where:
Base-Base interactions energy: -881.945
where: short stacking energy: -360.944
Base-Backbone interact. energy: -0.870
local terms energy: -380.123669
where:
bonds (distance) C4'-P energy: -66.748
bonds (distance) P-C4' energy: -66.509
flat angles C4'-P-C4' energy: -79.875
flat angles P-C4'-P energy: -63.643
tors. eta vs tors. theta energy: -103.348
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1190.756425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.756425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.167742 (E_RNA)
where:
Base-Base interactions energy: -829.809
where: short stacking energy: -323.170
Base-Backbone interact. energy: -1.041
local terms energy: -360.318202
where:
bonds (distance) C4'-P energy: -62.244
bonds (distance) P-C4' energy: -75.951
flat angles C4'-P-C4' energy: -77.329
flat angles P-C4'-P energy: -51.149
tors. eta vs tors. theta energy: -93.645
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1192.927303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.927303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.144732 (E_RNA)
where:
Base-Base interactions energy: -831.046
where: short stacking energy: -349.345
Base-Backbone interact. energy: -2.419
local terms energy: -364.601073
where:
bonds (distance) C4'-P energy: -75.794
bonds (distance) P-C4' energy: -72.531
flat angles C4'-P-C4' energy: -74.883
flat angles P-C4'-P energy: -46.379
tors. eta vs tors. theta energy: -95.013
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.922 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -1137.598272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.598272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.363691 (E_RNA)
where:
Base-Base interactions energy: -817.137
where: short stacking energy: -305.889
Base-Backbone interact. energy: -1.956
local terms energy: -319.270968
where:
bonds (distance) C4'-P energy: -57.203
bonds (distance) P-C4' energy: -66.483
flat angles C4'-P-C4' energy: -69.237
flat angles P-C4'-P energy: -49.316
tors. eta vs tors. theta energy: -77.033
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1066.939324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.939324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.656011 (E_RNA)
where:
Base-Base interactions energy: -741.625
where: short stacking energy: -314.396
Base-Backbone interact. energy: -1.284
local terms energy: -325.552351
where:
bonds (distance) C4'-P energy: -59.207
bonds (distance) P-C4' energy: -61.186
flat angles C4'-P-C4' energy: -73.750
flat angles P-C4'-P energy: -46.520
tors. eta vs tors. theta energy: -84.888
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -1047.627116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.627116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.587492 (E_RNA)
where:
Base-Base interactions energy: -747.682
where: short stacking energy: -296.087
Base-Backbone interact. energy: 1.235
local terms energy: -302.139660
where:
bonds (distance) C4'-P energy: -64.574
bonds (distance) P-C4' energy: -52.945
flat angles C4'-P-C4' energy: -68.854
flat angles P-C4'-P energy: -35.196
tors. eta vs tors. theta energy: -80.571
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: 7, replica: 1
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -945.921886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.921886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.635101 (E_RNA)
where:
Base-Base interactions energy: -637.038
where: short stacking energy: -268.471
Base-Backbone interact. energy: -1.576
local terms energy: -308.020703
where:
bonds (distance) C4'-P energy: -63.310
bonds (distance) P-C4' energy: -68.528
flat angles C4'-P-C4' energy: -69.345
flat angles P-C4'-P energy: -41.392
tors. eta vs tors. theta energy: -65.446
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -907.257271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.257271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.086491 (E_RNA)
where:
Base-Base interactions energy: -627.130
where: short stacking energy: -250.203
Base-Backbone interact. energy: -1.080
local terms energy: -280.876237
where:
bonds (distance) C4'-P energy: -52.344
bonds (distance) P-C4' energy: -61.429
flat angles C4'-P-C4' energy: -62.367
flat angles P-C4'-P energy: -46.846
tors. eta vs tors. theta energy: -57.889
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: 9, replica: 3
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -829.239038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.239038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.249568 (E_RNA)
where:
Base-Base interactions energy: -570.016
where: short stacking energy: -233.241
Base-Backbone interact. energy: -1.404
local terms energy: -259.829284
where:
bonds (distance) C4'-P energy: -57.087
bonds (distance) P-C4' energy: -55.643
flat angles C4'-P-C4' energy: -54.571
flat angles P-C4'-P energy: -38.568
tors. eta vs tors. theta energy: -53.960
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -792.888144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.888144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.977188 (E_RNA)
where:
Base-Base interactions energy: -542.373
where: short stacking energy: -222.880
Base-Backbone interact. energy: -1.902
local terms energy: -251.702598
where:
bonds (distance) C4'-P energy: -51.577
bonds (distance) P-C4' energy: -59.284
flat angles C4'-P-C4' energy: -61.091
flat angles P-C4'-P energy: -30.935
tors. eta vs tors. theta energy: -48.816
Dist. restrs. and SS energy: 3.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1247.985699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.985699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.388260 (E_RNA)
where:
Base-Base interactions energy: -879.143
where: short stacking energy: -362.947
Base-Backbone interact. energy: -0.833
local terms energy: -368.411964
where:
bonds (distance) C4'-P energy: -63.516
bonds (distance) P-C4' energy: -64.463
flat angles C4'-P-C4' energy: -80.893
flat angles P-C4'-P energy: -59.037
tors. eta vs tors. theta energy: -100.503
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1170.404131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.404131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.748675 (E_RNA)
where:
Base-Base interactions energy: -823.727
where: short stacking energy: -322.955
Base-Backbone interact. energy: -2.072
local terms energy: -347.226330
where:
bonds (distance) C4'-P energy: -51.534
bonds (distance) P-C4' energy: -69.840
flat angles C4'-P-C4' energy: -81.724
flat angles P-C4'-P energy: -55.295
tors. eta vs tors. theta energy: -88.833
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1143.623163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.623163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.250802 (E_RNA)
where:
Base-Base interactions energy: -812.071
where: short stacking energy: -312.602
Base-Backbone interact. energy: -0.833
local terms energy: -331.346946
where:
bonds (distance) C4'-P energy: -62.813
bonds (distance) P-C4' energy: -71.178
flat angles C4'-P-C4' energy: -61.182
flat angles P-C4'-P energy: -48.750
tors. eta vs tors. theta energy: -87.423
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1122.983463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.983463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.202161 (E_RNA)
where:
Base-Base interactions energy: -795.210
where: short stacking energy: -329.078
Base-Backbone interact. energy: 0.721
local terms energy: -330.541347
where:
bonds (distance) C4'-P energy: -58.776
bonds (distance) P-C4' energy: -61.408
flat angles C4'-P-C4' energy: -78.514
flat angles P-C4'-P energy: -47.178
tors. eta vs tors. theta energy: -84.665
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1033.261475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.261475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.961278 (E_RNA)
where:
Base-Base interactions energy: -723.093
where: short stacking energy: -298.022
Base-Backbone interact. energy: -1.499
local terms energy: -311.859141
where:
bonds (distance) C4'-P energy: -51.491
bonds (distance) P-C4' energy: -63.854
flat angles C4'-P-C4' energy: -69.023
flat angles P-C4'-P energy: -50.209
tors. eta vs tors. theta energy: -77.282
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.489 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -1029.456003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.456003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.996885 (E_RNA)
where:
Base-Base interactions energy: -729.828
where: short stacking energy: -290.313
Base-Backbone interact. energy: 1.427
local terms energy: -301.595743
where:
bonds (distance) C4'-P energy: -52.565
bonds (distance) P-C4' energy: -60.962
flat angles C4'-P-C4' energy: -66.922
flat angles P-C4'-P energy: -47.926
tors. eta vs tors. theta energy: -73.221
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -941.843684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.843684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.251384 (E_RNA)
where:
Base-Base interactions energy: -666.503
where: short stacking energy: -273.512
Base-Backbone interact. energy: -0.703
local terms energy: -275.045409
where:
bonds (distance) C4'-P energy: -49.718
bonds (distance) P-C4' energy: -59.558
flat angles C4'-P-C4' energy: -64.094
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -76.107
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -909.905462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.905462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.743956 (E_RNA)
where:
Base-Base interactions energy: -626.043
where: short stacking energy: -266.326
Base-Backbone interact. energy: -1.151
local terms energy: -284.549860
where:
bonds (distance) C4'-P energy: -57.555
bonds (distance) P-C4' energy: -51.465
flat angles C4'-P-C4' energy: -74.857
flat angles P-C4'-P energy: -34.496
tors. eta vs tors. theta energy: -66.177
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -830.866155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.866155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.940060 (E_RNA)
where:
Base-Base interactions energy: -573.637
where: short stacking energy: -225.508
Base-Backbone interact. energy: 2.209
local terms energy: -265.511476
where:
bonds (distance) C4'-P energy: -52.159
bonds (distance) P-C4' energy: -55.478
flat angles C4'-P-C4' energy: -71.688
flat angles P-C4'-P energy: -35.792
tors. eta vs tors. theta energy: -50.396
Dist. restrs. and SS energy: 6.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -811.231465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.231465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.962235 (E_RNA)
where:
Base-Base interactions energy: -555.429
where: short stacking energy: -215.962
Base-Backbone interact. energy: -1.622
local terms energy: -255.911276
where:
bonds (distance) C4'-P energy: -57.603
bonds (distance) P-C4' energy: -54.019
flat angles C4'-P-C4' energy: -59.586
flat angles P-C4'-P energy: -38.945
tors. eta vs tors. theta energy: -45.759
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: 1, replica: 9
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1248.972344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.972344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.112629 (E_RNA)
where:
Base-Base interactions energy: -884.242
where: short stacking energy: -348.030
Base-Backbone interact. energy: -0.549
local terms energy: -366.321809
where:
bonds (distance) C4'-P energy: -67.185
bonds (distance) P-C4' energy: -75.958
flat angles C4'-P-C4' energy: -66.017
flat angles P-C4'-P energy: -57.417
tors. eta vs tors. theta energy: -99.744
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: 8
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1157.957291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.957291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.842559 (E_RNA)
where:
Base-Base interactions energy: -812.378
where: short stacking energy: -321.379
Base-Backbone interact. energy: -1.782
local terms energy: -344.682717
where:
bonds (distance) C4'-P energy: -64.258
bonds (distance) P-C4' energy: -64.996
flat angles C4'-P-C4' energy: -70.215
flat angles P-C4'-P energy: -57.536
tors. eta vs tors. theta energy: -87.678
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1151.743477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.743477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.351829 (E_RNA)
where:
Base-Base interactions energy: -829.962
where: short stacking energy: -322.106
Base-Backbone interact. energy: -1.052
local terms energy: -321.338046
where:
bonds (distance) C4'-P energy: -52.747
bonds (distance) P-C4' energy: -60.310
flat angles C4'-P-C4' energy: -75.671
flat angles P-C4'-P energy: -45.153
tors. eta vs tors. theta energy: -87.457
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -1137.057433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.057433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.638261 (E_RNA)
where:
Base-Base interactions energy: -799.799
where: short stacking energy: -326.051
Base-Backbone interact. energy: -2.892
local terms energy: -334.946432
where:
bonds (distance) C4'-P energy: -62.282
bonds (distance) P-C4' energy: -59.212
flat angles C4'-P-C4' energy: -72.790
flat angles P-C4'-P energy: -45.725
tors. eta vs tors. theta energy: -94.937
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1041.784497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.784497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.454167 (E_RNA)
where:
Base-Base interactions energy: -719.504
where: short stacking energy: -297.170
Base-Backbone interact. energy: -1.754
local terms energy: -321.489316
where:
bonds (distance) C4'-P energy: -55.358
bonds (distance) P-C4' energy: -71.683
flat angles C4'-P-C4' energy: -74.834
flat angles P-C4'-P energy: -42.642
tors. eta vs tors. theta energy: -76.971
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -1040.337555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.337555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.770260 (E_RNA)
where:
Base-Base interactions energy: -727.557
where: short stacking energy: -294.952
Base-Backbone interact. energy: -1.124
local terms energy: -312.089829
where:
bonds (distance) C4'-P energy: -71.170
bonds (distance) P-C4' energy: -62.513
flat angles C4'-P-C4' energy: -55.545
flat angles P-C4'-P energy: -45.863
tors. eta vs tors. theta energy: -77.000
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -947.512262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.512262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.939882 (E_RNA)
where:
Base-Base interactions energy: -657.110
where: short stacking energy: -287.105
Base-Backbone interact. energy: -0.869
local terms energy: -290.960668
where:
bonds (distance) C4'-P energy: -53.165
bonds (distance) P-C4' energy: -63.289
flat angles C4'-P-C4' energy: -63.199
flat angles P-C4'-P energy: -37.905
tors. eta vs tors. theta energy: -73.403
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -918.543197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.543197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.149567 (E_RNA)
where:
Base-Base interactions energy: -638.705
where: short stacking energy: -254.445
Base-Backbone interact. energy: -0.581
local terms energy: -279.863995
where:
bonds (distance) C4'-P energy: -45.868
bonds (distance) P-C4' energy: -70.226
flat angles C4'-P-C4' energy: -61.863
flat angles P-C4'-P energy: -44.888
tors. eta vs tors. theta energy: -57.019
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -828.445970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.445970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.963164 (E_RNA)
where:
Base-Base interactions energy: -581.360
where: short stacking energy: -238.986
Base-Backbone interact. energy: 0.290
local terms energy: -251.893381
where:
bonds (distance) C4'-P energy: -38.203
bonds (distance) P-C4' energy: -58.242
flat angles C4'-P-C4' energy: -55.826
flat angles P-C4'-P energy: -35.001
tors. eta vs tors. theta energy: -64.622
Dist. restrs. and SS energy: 4.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -810.704698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.704698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.166451 (E_RNA)
where:
Base-Base interactions energy: -563.908
where: short stacking energy: -234.313
Base-Backbone interact. energy: -0.720
local terms energy: -248.537687
where:
bonds (distance) C4'-P energy: -42.435
bonds (distance) P-C4' energy: -57.099
flat angles C4'-P-C4' energy: -56.475
flat angles P-C4'-P energy: -38.095
tors. eta vs tors. theta energy: -54.433
Dist. restrs. and SS energy: 2.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1246.867568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.867568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.616938 (E_RNA)
where:
Base-Base interactions energy: -874.867
where: short stacking energy: -370.950
Base-Backbone interact. energy: -0.679
local terms energy: -372.070467
where:
bonds (distance) C4'-P energy: -56.586
bonds (distance) P-C4' energy: -68.256
flat angles C4'-P-C4' energy: -83.529
flat angles P-C4'-P energy: -62.903
tors. eta vs tors. theta energy: -100.798
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1175.538738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.538738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.261464 (E_RNA)
where:
Base-Base interactions energy: -823.178
where: short stacking energy: -355.984
Base-Backbone interact. energy: -0.450
local terms energy: -352.633364
where:
bonds (distance) C4'-P energy: -66.157
bonds (distance) P-C4' energy: -64.428
flat angles C4'-P-C4' energy: -79.214
flat angles P-C4'-P energy: -48.559
tors. eta vs tors. theta energy: -94.275
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -1147.855286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.855286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.224201 (E_RNA)
where:
Base-Base interactions energy: -817.488
where: short stacking energy: -332.800
Base-Backbone interact. energy: -1.163
local terms energy: -331.573546
where:
bonds (distance) C4'-P energy: -55.891
bonds (distance) P-C4' energy: -61.401
flat angles C4'-P-C4' energy: -73.209
flat angles P-C4'-P energy: -52.525
tors. eta vs tors. theta energy: -88.548
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1133.536918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.536918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.761073 (E_RNA)
where:
Base-Base interactions energy: -791.467
where: short stacking energy: -316.159
Base-Backbone interact. energy: -1.091
local terms energy: -341.203158
where:
bonds (distance) C4'-P energy: -70.576
bonds (distance) P-C4' energy: -61.111
flat angles C4'-P-C4' energy: -66.120
flat angles P-C4'-P energy: -58.103
tors. eta vs tors. theta energy: -85.293
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1066.926314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.926314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.759508 (E_RNA)
where:
Base-Base interactions energy: -744.637
where: short stacking energy: -296.060
Base-Backbone interact. energy: -0.569
local terms energy: -322.552947
where:
bonds (distance) C4'-P energy: -48.009
bonds (distance) P-C4' energy: -61.787
flat angles C4'-P-C4' energy: -71.819
flat angles P-C4'-P energy: -54.132
tors. eta vs tors. theta energy: -86.806
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -1017.488956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.488956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.899482 (E_RNA)
where:
Base-Base interactions energy: -721.474
where: short stacking energy: -294.785
Base-Backbone interact. energy: -1.917
local terms energy: -296.509426
where:
bonds (distance) C4'-P energy: -58.424
bonds (distance) P-C4' energy: -47.120
flat angles C4'-P-C4' energy: -68.147
flat angles P-C4'-P energy: -40.810
tors. eta vs tors. theta energy: -82.008
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -957.982325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.982325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.819448 (E_RNA)
where:
Base-Base interactions energy: -670.876
where: short stacking energy: -280.622
Base-Backbone interact. energy: -1.485
local terms energy: -286.458838
where:
bonds (distance) C4'-P energy: -48.870
bonds (distance) P-C4' energy: -67.695
flat angles C4'-P-C4' energy: -65.362
flat angles P-C4'-P energy: -37.131
tors. eta vs tors. theta energy: -67.402
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -941.127656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.127656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.656991 (E_RNA)
where:
Base-Base interactions energy: -659.931
where: short stacking energy: -279.944
Base-Backbone interact. energy: 0.006
local terms energy: -281.731941
where:
bonds (distance) C4'-P energy: -58.580
bonds (distance) P-C4' energy: -62.682
flat angles C4'-P-C4' energy: -59.495
flat angles P-C4'-P energy: -28.349
tors. eta vs tors. theta energy: -72.626
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -805.466695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.466695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.917252 (E_RNA)
where:
Base-Base interactions energy: -545.441
where: short stacking energy: -210.414
Base-Backbone interact. energy: 1.107
local terms energy: -264.583040
where:
bonds (distance) C4'-P energy: -55.067
bonds (distance) P-C4' energy: -58.956
flat angles C4'-P-C4' energy: -66.404
flat angles P-C4'-P energy: -39.040
tors. eta vs tors. theta energy: -45.116
Dist. restrs. and SS energy: 3.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -787.983707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.983707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.306265 (E_RNA)
where:
Base-Base interactions energy: -568.073
where: short stacking energy: -234.113
Base-Backbone interact. energy: -0.840
local terms energy: -225.392608
where:
bonds (distance) C4'-P energy: -37.493
bonds (distance) P-C4' energy: -53.565
flat angles C4'-P-C4' energy: -55.098
flat angles P-C4'-P energy: -41.495
tors. eta vs tors. theta energy: -37.741
Dist. restrs. and SS energy: 6.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1250.792419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.792419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.102570 (E_RNA)
where:
Base-Base interactions energy: -880.783
where: short stacking energy: -376.545
Base-Backbone interact. energy: -1.955
local terms energy: -368.364448
where:
bonds (distance) C4'-P energy: -68.850
bonds (distance) P-C4' energy: -73.200
flat angles C4'-P-C4' energy: -72.689
flat angles P-C4'-P energy: -51.306
tors. eta vs tors. theta energy: -102.319
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1157.265733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.265733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.153923 (E_RNA)
where:
Base-Base interactions energy: -810.925
where: short stacking energy: -326.569
Base-Backbone interact. energy: -1.033
local terms energy: -349.230421
where:
bonds (distance) C4'-P energy: -67.956
bonds (distance) P-C4' energy: -71.889
flat angles C4'-P-C4' energy: -75.106
flat angles P-C4'-P energy: -51.901
tors. eta vs tors. theta energy: -82.379
Dist. restrs. and SS energy: 2.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1145.989393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.989393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.564619 (E_RNA)
where:
Base-Base interactions energy: -799.428
where: short stacking energy: -320.273
Base-Backbone interact. energy: -0.791
local terms energy: -346.345633
where:
bonds (distance) C4'-P energy: -64.204
bonds (distance) P-C4' energy: -67.758
flat angles C4'-P-C4' energy: -69.759
flat angles P-C4'-P energy: -59.173
tors. eta vs tors. theta energy: -85.451
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1158.829398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.829398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.748935 (E_RNA)
where:
Base-Base interactions energy: -826.311
where: short stacking energy: -324.713
Base-Backbone interact. energy: 1.165
local terms energy: -334.740070
where:
bonds (distance) C4'-P energy: -68.794
bonds (distance) P-C4' energy: -56.661
flat angles C4'-P-C4' energy: -76.568
flat angles P-C4'-P energy: -47.335
tors. eta vs tors. theta energy: -85.383
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -1031.626495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.626495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.652409 (E_RNA)
where:
Base-Base interactions energy: -710.456
where: short stacking energy: -284.868
Base-Backbone interact. energy: -1.211
local terms energy: -320.985176
where:
bonds (distance) C4'-P energy: -66.070
bonds (distance) P-C4' energy: -63.333
flat angles C4'-P-C4' energy: -74.884
flat angles P-C4'-P energy: -49.732
tors. eta vs tors. theta energy: -66.966
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -1023.487798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.487798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.770760 (E_RNA)
where:
Base-Base interactions energy: -706.567
where: short stacking energy: -290.136
Base-Backbone interact. energy: -1.206
local terms energy: -316.997410
where:
bonds (distance) C4'-P energy: -60.957
bonds (distance) P-C4' energy: -71.870
flat angles C4'-P-C4' energy: -63.117
flat angles P-C4'-P energy: -51.614
tors. eta vs tors. theta energy: -69.439
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -965.109222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.109222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.917831 (E_RNA)
where:
Base-Base interactions energy: -645.620
where: short stacking energy: -280.663
Base-Backbone interact. energy: -0.428
local terms energy: -319.869583
where:
bonds (distance) C4'-P energy: -58.132
bonds (distance) P-C4' energy: -65.973
flat angles C4'-P-C4' energy: -68.294
flat angles P-C4'-P energy: -43.661
tors. eta vs tors. theta energy: -83.810
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -907.270947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.270947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.527354 (E_RNA)
where:
Base-Base interactions energy: -623.905
where: short stacking energy: -262.766
Base-Backbone interact. energy: 1.849
local terms energy: -286.471495
where:
bonds (distance) C4'-P energy: -44.747
bonds (distance) P-C4' energy: -58.265
flat angles C4'-P-C4' energy: -70.448
flat angles P-C4'-P energy: -45.817
tors. eta vs tors. theta energy: -67.194
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -834.387296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.387296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.566429 (E_RNA)
where:
Base-Base interactions energy: -576.662
where: short stacking energy: -243.812
Base-Backbone interact. energy: 0.894
local terms energy: -265.797580
where:
bonds (distance) C4'-P energy: -55.522
bonds (distance) P-C4' energy: -53.615
flat angles C4'-P-C4' energy: -62.051
flat angles P-C4'-P energy: -32.266
tors. eta vs tors. theta energy: -62.345
Dist. restrs. and SS energy: 7.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -791.784416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.784416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.966547 (E_RNA)
where:
Base-Base interactions energy: -571.531
where: short stacking energy: -241.172
Base-Backbone interact. energy: 3.052
local terms energy: -226.487791
where:
bonds (distance) C4'-P energy: -49.326
bonds (distance) P-C4' energy: -57.806
flat angles C4'-P-C4' energy: -46.543
flat angles P-C4'-P energy: -22.958
tors. eta vs tors. theta energy: -49.855
Dist. restrs. and SS energy: 3.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1246.445886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.445886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.006214 (E_RNA)
where:
Base-Base interactions energy: -879.928
where: short stacking energy: -357.535
Base-Backbone interact. energy: -1.319
local terms energy: -365.759105
where:
bonds (distance) C4'-P energy: -62.946
bonds (distance) P-C4' energy: -71.846
flat angles C4'-P-C4' energy: -77.732
flat angles P-C4'-P energy: -51.590
tors. eta vs tors. theta energy: -101.646
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1166.748293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.748293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.316228 (E_RNA)
where:
Base-Base interactions energy: -819.447
where: short stacking energy: -343.798
Base-Backbone interact. energy: -1.652
local terms energy: -348.216966
where:
bonds (distance) C4'-P energy: -63.182
bonds (distance) P-C4' energy: -71.227
flat angles C4'-P-C4' energy: -79.986
flat angles P-C4'-P energy: -48.237
tors. eta vs tors. theta energy: -85.585
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: 3, replica: 10
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1165.626690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.626690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.993378 (E_RNA)
where:
Base-Base interactions energy: -817.537
where: short stacking energy: -328.769
Base-Backbone interact. energy: -1.034
local terms energy: -347.421509
where:
bonds (distance) C4'-P energy: -65.689
bonds (distance) P-C4' energy: -72.224
flat angles C4'-P-C4' energy: -75.640
flat angles P-C4'-P energy: -46.183
tors. eta vs tors. theta energy: -87.686
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1089.750207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.750207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.648175 (E_RNA)
where:
Base-Base interactions energy: -767.143
where: short stacking energy: -325.197
Base-Backbone interact. energy: -4.409
local terms energy: -321.095595
where:
bonds (distance) C4'-P energy: -65.068
bonds (distance) P-C4' energy: -48.481
flat angles C4'-P-C4' energy: -72.135
flat angles P-C4'-P energy: -45.455
tors. eta vs tors. theta energy: -89.957
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: 5, replica: 2
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -1062.369852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.369852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.100240 (E_RNA)
where:
Base-Base interactions energy: -752.626
where: short stacking energy: -299.517
Base-Backbone interact. energy: -0.090
local terms energy: -310.384675
where:
bonds (distance) C4'-P energy: -57.649
bonds (distance) P-C4' energy: -58.925
flat angles C4'-P-C4' energy: -65.320
flat angles P-C4'-P energy: -47.766
tors. eta vs tors. theta energy: -80.725
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -1016.552750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.552750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.484595 (E_RNA)
where:
Base-Base interactions energy: -712.360
where: short stacking energy: -289.602
Base-Backbone interact. energy: -1.610
local terms energy: -303.514269
where:
bonds (distance) C4'-P energy: -55.198
bonds (distance) P-C4' energy: -70.844
flat angles C4'-P-C4' energy: -52.951
flat angles P-C4'-P energy: -49.022
tors. eta vs tors. theta energy: -75.499
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -932.937655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.937655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.509166 (E_RNA)
where:
Base-Base interactions energy: -647.360
where: short stacking energy: -267.806
Base-Backbone interact. energy: -1.466
local terms energy: -284.683722
where:
bonds (distance) C4'-P energy: -48.535
bonds (distance) P-C4' energy: -61.648
flat angles C4'-P-C4' energy: -60.012
flat angles P-C4'-P energy: -44.054
tors. eta vs tors. theta energy: -70.434
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -909.334892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.334892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.524467 (E_RNA)
where:
Base-Base interactions energy: -617.824
where: short stacking energy: -261.775
Base-Backbone interact. energy: -0.173
local terms energy: -292.526898
where:
bonds (distance) C4'-P energy: -59.247
bonds (distance) P-C4' energy: -63.650
flat angles C4'-P-C4' energy: -66.242
flat angles P-C4'-P energy: -42.254
tors. eta vs tors. theta energy: -61.134
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -847.745020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.745020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.995783 (E_RNA)
where:
Base-Base interactions energy: -581.902
where: short stacking energy: -229.655
Base-Backbone interact. energy: -3.752
local terms energy: -264.341840
where:
bonds (distance) C4'-P energy: -49.874
bonds (distance) P-C4' energy: -55.259
flat angles C4'-P-C4' energy: -54.595
flat angles P-C4'-P energy: -51.638
tors. eta vs tors. theta energy: -52.976
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: 10, replica: 5
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -793.084097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.084097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.167188 (E_RNA)
where:
Base-Base interactions energy: -556.269
where: short stacking energy: -223.530
Base-Backbone interact. energy: -0.695
local terms energy: -238.203411
where:
bonds (distance) C4'-P energy: -49.788
bonds (distance) P-C4' energy: -50.252
flat angles C4'-P-C4' energy: -46.942
flat angles P-C4'-P energy: -54.028
tors. eta vs tors. theta energy: -37.194
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1240.301716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.301716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.730092 (E_RNA)
where:
Base-Base interactions energy: -872.887
where: short stacking energy: -354.594
Base-Backbone interact. energy: -0.383
local terms energy: -367.459800
where:
bonds (distance) C4'-P energy: -62.256
bonds (distance) P-C4' energy: -67.371
flat angles C4'-P-C4' energy: -79.227
flat angles P-C4'-P energy: -59.092
tors. eta vs tors. theta energy: -99.515
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1181.394266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.394266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.246022 (E_RNA)
where:
Base-Base interactions energy: -846.410
where: short stacking energy: -332.029
Base-Backbone interact. energy: -2.378
local terms energy: -334.457995
where:
bonds (distance) C4'-P energy: -59.952
bonds (distance) P-C4' energy: -68.227
flat angles C4'-P-C4' energy: -72.008
flat angles P-C4'-P energy: -43.517
tors. eta vs tors. theta energy: -90.753
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: 3, replica: 10
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1176.952323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.952323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.530769 (E_RNA)
where:
Base-Base interactions energy: -816.357
where: short stacking energy: -333.898
Base-Backbone interact. energy: -2.041
local terms energy: -361.326439
where:
bonds (distance) C4'-P energy: -72.795
bonds (distance) P-C4' energy: -66.290
flat angles C4'-P-C4' energy: -77.877
flat angles P-C4'-P energy: -50.361
tors. eta vs tors. theta energy: -94.003
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1098.130976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.130976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.271424 (E_RNA)
where:
Base-Base interactions energy: -769.714
where: short stacking energy: -307.834
Base-Backbone interact. energy: -0.687
local terms energy: -328.870188
where:
bonds (distance) C4'-P energy: -60.053
bonds (distance) P-C4' energy: -60.015
flat angles C4'-P-C4' energy: -76.373
flat angles P-C4'-P energy: -52.160
tors. eta vs tors. theta energy: -80.270
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1055.916691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.916691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.069098 (E_RNA)
where:
Base-Base interactions energy: -744.771
where: short stacking energy: -307.711
Base-Backbone interact. energy: -1.394
local terms energy: -311.904797
where:
bonds (distance) C4'-P energy: -63.682
bonds (distance) P-C4' energy: -57.619
flat angles C4'-P-C4' energy: -65.038
flat angles P-C4'-P energy: -41.963
tors. eta vs tors. theta energy: -83.603
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: 7
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -1033.670903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.670903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.097563 (E_RNA)
where:
Base-Base interactions energy: -715.740
where: short stacking energy: -300.336
Base-Backbone interact. energy: -0.871
local terms energy: -317.487232
where:
bonds (distance) C4'-P energy: -59.861
bonds (distance) P-C4' energy: -58.288
flat angles C4'-P-C4' energy: -71.561
flat angles P-C4'-P energy: -43.241
tors. eta vs tors. theta energy: -84.537
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -936.619991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.619991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.045409 (E_RNA)
where:
Base-Base interactions energy: -647.914
where: short stacking energy: -273.594
Base-Backbone interact. energy: -0.492
local terms energy: -288.639539
where:
bonds (distance) C4'-P energy: -52.786
bonds (distance) P-C4' energy: -59.807
flat angles C4'-P-C4' energy: -64.545
flat angles P-C4'-P energy: -45.043
tors. eta vs tors. theta energy: -66.459
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -857.207388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.207388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.898975 (E_RNA)
where:
Base-Base interactions energy: -614.213
where: short stacking energy: -250.793
Base-Backbone interact. energy: 1.993
local terms energy: -248.679249
where:
bonds (distance) C4'-P energy: -43.856
bonds (distance) P-C4' energy: -59.976
flat angles C4'-P-C4' energy: -49.646
flat angles P-C4'-P energy: -36.617
tors. eta vs tors. theta energy: -58.585
Dist. restrs. and SS energy: 3.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -887.492574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.492574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.574942 (E_RNA)
where:
Base-Base interactions energy: -590.805
where: short stacking energy: -254.467
Base-Backbone interact. energy: 0.159
local terms energy: -297.928966
where:
bonds (distance) C4'-P energy: -64.709
bonds (distance) P-C4' energy: -65.689
flat angles C4'-P-C4' energy: -56.803
flat angles P-C4'-P energy: -37.315
tors. eta vs tors. theta energy: -73.413
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -804.511740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.511740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.885886 (E_RNA)
where:
Base-Base interactions energy: -571.366
where: short stacking energy: -227.519
Base-Backbone interact. energy: 3.533
local terms energy: -241.052888
where:
bonds (distance) C4'-P energy: -65.381
bonds (distance) P-C4' energy: -45.208
flat angles C4'-P-C4' energy: -55.313
flat angles P-C4'-P energy: -30.461
tors. eta vs tors. theta energy: -44.690
Dist. restrs. and SS energy: 4.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1250.287873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.287873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.070759 (E_RNA)
where:
Base-Base interactions energy: -858.254
where: short stacking energy: -351.076
Base-Backbone interact. energy: -0.642
local terms energy: -392.174244
where:
bonds (distance) C4'-P energy: -79.055
bonds (distance) P-C4' energy: -72.106
flat angles C4'-P-C4' energy: -76.416
flat angles P-C4'-P energy: -56.976
tors. eta vs tors. theta energy: -107.620
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1209.571314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.571314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.197775 (E_RNA)
where:
Base-Base interactions energy: -861.665
where: short stacking energy: -360.350
Base-Backbone interact. energy: 0.291
local terms energy: -349.823731
where:
bonds (distance) C4'-P energy: -59.965
bonds (distance) P-C4' energy: -67.241
flat angles C4'-P-C4' energy: -74.830
flat angles P-C4'-P energy: -50.562
tors. eta vs tors. theta energy: -97.225
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: 3, replica: 10
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1184.429111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.429111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.827730 (E_RNA)
where:
Base-Base interactions energy: -821.812
where: short stacking energy: -339.747
Base-Backbone interact. energy: -1.772
local terms energy: -361.244271
where:
bonds (distance) C4'-P energy: -62.953
bonds (distance) P-C4' energy: -68.175
flat angles C4'-P-C4' energy: -72.339
flat angles P-C4'-P energy: -54.576
tors. eta vs tors. theta energy: -103.201
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1073.435467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.435467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.937495 (E_RNA)
where:
Base-Base interactions energy: -761.805
where: short stacking energy: -311.589
Base-Backbone interact. energy: -0.764
local terms energy: -312.136315
where:
bonds (distance) C4'-P energy: -57.252
bonds (distance) P-C4' energy: -62.796
flat angles C4'-P-C4' energy: -64.519
flat angles P-C4'-P energy: -48.598
tors. eta vs tors. theta energy: -78.972
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1061.974655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.974655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.460477 (E_RNA)
where:
Base-Base interactions energy: -744.470
where: short stacking energy: -310.503
Base-Backbone interact. energy: -0.522
local terms energy: -317.468071
where:
bonds (distance) C4'-P energy: -63.115
bonds (distance) P-C4' energy: -65.870
flat angles C4'-P-C4' energy: -55.927
flat angles P-C4'-P energy: -43.306
tors. eta vs tors. theta energy: -89.250
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -1045.926979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.926979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.855268 (E_RNA)
where:
Base-Base interactions energy: -723.561
where: short stacking energy: -284.512
Base-Backbone interact. energy: 0.831
local terms energy: -324.125105
where:
bonds (distance) C4'-P energy: -67.227
bonds (distance) P-C4' energy: -67.614
flat angles C4'-P-C4' energy: -71.036
flat angles P-C4'-P energy: -39.449
tors. eta vs tors. theta energy: -78.800
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -958.452915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.452915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.506086 (E_RNA)
where:
Base-Base interactions energy: -659.648
where: short stacking energy: -281.199
Base-Backbone interact. energy: 0.598
local terms energy: -300.456180
where:
bonds (distance) C4'-P energy: -56.235
bonds (distance) P-C4' energy: -58.142
flat angles C4'-P-C4' energy: -67.094
flat angles P-C4'-P energy: -40.485
tors. eta vs tors. theta energy: -78.500
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -848.547052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.547052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.639182 (E_RNA)
where:
Base-Base interactions energy: -596.454
where: short stacking energy: -246.105
Base-Backbone interact. energy: 7.115
local terms energy: -260.300330
where:
bonds (distance) C4'-P energy: -36.252
bonds (distance) P-C4' energy: -63.939
flat angles C4'-P-C4' energy: -68.961
flat angles P-C4'-P energy: -33.054
tors. eta vs tors. theta energy: -58.096
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -920.578426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.578426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.119979 (E_RNA)
where:
Base-Base interactions energy: -644.457
where: short stacking energy: -256.573
Base-Backbone interact. energy: 2.374
local terms energy: -279.036785
where:
bonds (distance) C4'-P energy: -51.911
bonds (distance) P-C4' energy: -56.291
flat angles C4'-P-C4' energy: -68.693
flat angles P-C4'-P energy: -35.766
tors. eta vs tors. theta energy: -66.376
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -817.411811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.411811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.084717 (E_RNA)
where:
Base-Base interactions energy: -590.642
where: short stacking energy: -229.471
Base-Backbone interact. energy: 3.081
local terms energy: -236.524628
where:
bonds (distance) C4'-P energy: -44.974
bonds (distance) P-C4' energy: -52.762
flat angles C4'-P-C4' energy: -50.652
flat angles P-C4'-P energy: -41.386
tors. eta vs tors. theta energy: -46.750
Dist. restrs. and SS energy: 6.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1242.519886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.519886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.065098 (E_RNA)
where:
Base-Base interactions energy: -880.520
where: short stacking energy: -370.120
Base-Backbone interact. energy: -1.185
local terms energy: -361.360005
where:
bonds (distance) C4'-P energy: -61.593
bonds (distance) P-C4' energy: -68.194
flat angles C4'-P-C4' energy: -77.178
flat angles P-C4'-P energy: -49.657
tors. eta vs tors. theta energy: -104.738
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1191.280536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.280536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.877558 (E_RNA)
where:
Base-Base interactions energy: -845.638
where: short stacking energy: -353.290
Base-Backbone interact. energy: -0.691
local terms energy: -345.548212
where:
bonds (distance) C4'-P energy: -66.218
bonds (distance) P-C4' energy: -63.681
flat angles C4'-P-C4' energy: -70.261
flat angles P-C4'-P energy: -48.931
tors. eta vs tors. theta energy: -96.458
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1176.849898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.849898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.339265 (E_RNA)
where:
Base-Base interactions energy: -821.987
where: short stacking energy: -324.611
Base-Backbone interact. energy: -0.594
local terms energy: -356.758394
where:
bonds (distance) C4'-P energy: -55.637
bonds (distance) P-C4' energy: -69.924
flat angles C4'-P-C4' energy: -78.783
flat angles P-C4'-P energy: -58.268
tors. eta vs tors. theta energy: -94.147
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: 4, replica: 2
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1109.161945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.161945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.014145 (E_RNA)
where:
Base-Base interactions energy: -766.334
where: short stacking energy: -325.552
Base-Backbone interact. energy: 0.525
local terms energy: -347.045830
where:
bonds (distance) C4'-P energy: -53.707
bonds (distance) P-C4' energy: -75.558
flat angles C4'-P-C4' energy: -77.145
flat angles P-C4'-P energy: -52.469
tors. eta vs tors. theta energy: -88.166
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.840 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1040.409967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.409967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.375820 (E_RNA)
where:
Base-Base interactions energy: -740.270
where: short stacking energy: -302.116
Base-Backbone interact. energy: -0.150
local terms energy: -301.955107
where:
bonds (distance) C4'-P energy: -61.675
bonds (distance) P-C4' energy: -57.099
flat angles C4'-P-C4' energy: -64.144
flat angles P-C4'-P energy: -47.152
tors. eta vs tors. theta energy: -71.886
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: 6, replica: 7
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -1057.909328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.909328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.391793 (E_RNA)
where:
Base-Base interactions energy: -739.905
where: short stacking energy: -300.689
Base-Backbone interact. energy: -1.423
local terms energy: -317.063856
where:
bonds (distance) C4'-P energy: -59.445
bonds (distance) P-C4' energy: -62.017
flat angles C4'-P-C4' energy: -72.639
flat angles P-C4'-P energy: -42.601
tors. eta vs tors. theta energy: -80.361
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -970.880752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.880752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.550133 (E_RNA)
where:
Base-Base interactions energy: -652.580
where: short stacking energy: -282.896
Base-Backbone interact. energy: -1.320
local terms energy: -320.578263
where:
bonds (distance) C4'-P energy: -62.389
bonds (distance) P-C4' energy: -64.007
flat angles C4'-P-C4' energy: -74.070
flat angles P-C4'-P energy: -45.718
tors. eta vs tors. theta energy: -74.395
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -916.022449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.022449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.583604 (E_RNA)
where:
Base-Base interactions energy: -637.445
where: short stacking energy: -279.950
Base-Backbone interact. energy: 1.458
local terms energy: -280.596053
where:
bonds (distance) C4'-P energy: -41.904
bonds (distance) P-C4' energy: -46.802
flat angles C4'-P-C4' energy: -72.724
flat angles P-C4'-P energy: -45.337
tors. eta vs tors. theta energy: -73.829
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -846.989065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.757469 (E_RNA)
where:
Base-Base interactions energy: -580.182
where: short stacking energy: -233.503
Base-Backbone interact. energy: -1.550
local terms energy: -266.024897
where:
bonds (distance) C4'-P energy: -47.579
bonds (distance) P-C4' energy: -52.807
flat angles C4'-P-C4' energy: -64.289
flat angles P-C4'-P energy: -49.562
tors. eta vs tors. theta energy: -51.788
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -780.976794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.976794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.006838 (E_RNA)
where:
Base-Base interactions energy: -545.311
where: short stacking energy: -244.262
Base-Backbone interact. energy: -1.185
local terms energy: -241.510224
where:
bonds (distance) C4'-P energy: -41.713
bonds (distance) P-C4' energy: -49.533
flat angles C4'-P-C4' energy: -57.267
flat angles P-C4'-P energy: -31.035
tors. eta vs tors. theta energy: -61.961
Dist. restrs. and SS energy: 7.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1235.466037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.466037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.660442 (E_RNA)
where:
Base-Base interactions energy: -859.052
where: short stacking energy: -346.813
Base-Backbone interact. energy: 0.651
local terms energy: -377.259602
where:
bonds (distance) C4'-P energy: -67.372
bonds (distance) P-C4' energy: -71.445
flat angles C4'-P-C4' energy: -82.091
flat angles P-C4'-P energy: -52.657
tors. eta vs tors. theta energy: -103.696
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1196.030153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.030153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.661327 (E_RNA)
where:
Base-Base interactions energy: -833.529
where: short stacking energy: -344.166
Base-Backbone interact. energy: -1.445
local terms energy: -361.687383
where:
bonds (distance) C4'-P energy: -71.074
bonds (distance) P-C4' energy: -67.245
flat angles C4'-P-C4' energy: -73.477
flat angles P-C4'-P energy: -47.319
tors. eta vs tors. theta energy: -102.573
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1156.955684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.955684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.661660 (E_RNA)
where:
Base-Base interactions energy: -812.366
where: short stacking energy: -327.374
Base-Backbone interact. energy: 0.631
local terms energy: -347.927202
where:
bonds (distance) C4'-P energy: -68.761
bonds (distance) P-C4' energy: -62.179
flat angles C4'-P-C4' energy: -72.559
flat angles P-C4'-P energy: -56.934
tors. eta vs tors. theta energy: -87.494
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: 4, replica: 2
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1096.070993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.070993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.668599 (E_RNA)
where:
Base-Base interactions energy: -770.738
where: short stacking energy: -334.727
Base-Backbone interact. energy: -1.190
local terms energy: -324.741007
where:
bonds (distance) C4'-P energy: -65.410
bonds (distance) P-C4' energy: -60.187
flat angles C4'-P-C4' energy: -75.577
flat angles P-C4'-P energy: -38.467
tors. eta vs tors. theta energy: -85.099
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1074.773144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.773144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.543801 (E_RNA)
where:
Base-Base interactions energy: -753.985
where: short stacking energy: -321.107
Base-Backbone interact. energy: -1.969
local terms energy: -319.589807
where:
bonds (distance) C4'-P energy: -53.618
bonds (distance) P-C4' energy: -67.338
flat angles C4'-P-C4' energy: -65.484
flat angles P-C4'-P energy: -48.998
tors. eta vs tors. theta energy: -84.152
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -1025.013396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.013396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.636186 (E_RNA)
where:
Base-Base interactions energy: -700.126
where: short stacking energy: -294.364
Base-Backbone interact. energy: 0.309
local terms energy: -326.819766
where:
bonds (distance) C4'-P energy: -62.247
bonds (distance) P-C4' energy: -70.052
flat angles C4'-P-C4' energy: -73.212
flat angles P-C4'-P energy: -39.396
tors. eta vs tors. theta energy: -81.913
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: 7, replica: 1
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -935.613941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.613941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.278312 (E_RNA)
where:
Base-Base interactions energy: -642.256
where: short stacking energy: -282.399
Base-Backbone interact. energy: 0.850
local terms energy: -295.249041
where:
bonds (distance) C4'-P energy: -49.717
bonds (distance) P-C4' energy: -54.411
flat angles C4'-P-C4' energy: -71.671
flat angles P-C4'-P energy: -37.550
tors. eta vs tors. theta energy: -81.900
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -909.746829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.746829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.914577 (E_RNA)
where:
Base-Base interactions energy: -605.736
where: short stacking energy: -251.848
Base-Backbone interact. energy: -0.627
local terms energy: -303.551561
where:
bonds (distance) C4'-P energy: -62.489
bonds (distance) P-C4' energy: -64.941
flat angles C4'-P-C4' energy: -60.194
flat angles P-C4'-P energy: -49.309
tors. eta vs tors. theta energy: -66.619
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -846.749261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.749261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.247922 (E_RNA)
where:
Base-Base interactions energy: -608.670
where: short stacking energy: -227.042
Base-Backbone interact. energy: 0.544
local terms energy: -240.122684
where:
bonds (distance) C4'-P energy: -48.377
bonds (distance) P-C4' energy: -59.954
flat angles C4'-P-C4' energy: -60.396
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -48.563
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -747.783414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.783414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.159644 (E_RNA)
where:
Base-Base interactions energy: -525.771
where: short stacking energy: -195.287
Base-Backbone interact. energy: 1.657
local terms energy: -230.045795
where:
bonds (distance) C4'-P energy: -55.650
bonds (distance) P-C4' energy: -45.367
flat angles C4'-P-C4' energy: -52.924
flat angles P-C4'-P energy: -36.678
tors. eta vs tors. theta energy: -39.428
Dist. restrs. and SS energy: 6.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1246.263479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.263479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.591722 (E_RNA)
where:
Base-Base interactions energy: -877.285
where: short stacking energy: -368.210
Base-Backbone interact. energy: 1.413
local terms energy: -370.719153
where:
bonds (distance) C4'-P energy: -64.140
bonds (distance) P-C4' energy: -76.318
flat angles C4'-P-C4' energy: -76.789
flat angles P-C4'-P energy: -52.122
tors. eta vs tors. theta energy: -101.349
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1189.722419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.722419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.866007 (E_RNA)
where:
Base-Base interactions energy: -850.463
where: short stacking energy: -345.497
Base-Backbone interact. energy: 1.365
local terms energy: -340.767608
where:
bonds (distance) C4'-P energy: -51.060
bonds (distance) P-C4' energy: -71.875
flat angles C4'-P-C4' energy: -76.871
flat angles P-C4'-P energy: -47.734
tors. eta vs tors. theta energy: -93.228
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1165.886185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.886185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.378355 (E_RNA)
where:
Base-Base interactions energy: -823.221
where: short stacking energy: -350.508
Base-Backbone interact. energy: -2.516
local terms energy: -340.641325
where:
bonds (distance) C4'-P energy: -61.248
bonds (distance) P-C4' energy: -59.554
flat angles C4'-P-C4' energy: -77.447
flat angles P-C4'-P energy: -50.067
tors. eta vs tors. theta energy: -92.325
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1088.570780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.570780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.943739 (E_RNA)
where:
Base-Base interactions energy: -768.538
where: short stacking energy: -312.219
Base-Backbone interact. energy: 0.078
local terms energy: -321.483531
where:
bonds (distance) C4'-P energy: -65.229
bonds (distance) P-C4' energy: -62.449
flat angles C4'-P-C4' energy: -68.199
flat angles P-C4'-P energy: -43.497
tors. eta vs tors. theta energy: -82.109
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -1071.204513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.204513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.118772 (E_RNA)
where:
Base-Base interactions energy: -741.504
where: short stacking energy: -298.014
Base-Backbone interact. energy: -0.686
local terms energy: -329.928838
where:
bonds (distance) C4'-P energy: -62.930
bonds (distance) P-C4' energy: -63.932
flat angles C4'-P-C4' energy: -67.078
flat angles P-C4'-P energy: -49.784
tors. eta vs tors. theta energy: -86.204
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -1042.783751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.783751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.250332 (E_RNA)
where:
Base-Base interactions energy: -737.627
where: short stacking energy: -304.011
Base-Backbone interact. energy: -0.428
local terms energy: -307.196147
where:
bonds (distance) C4'-P energy: -58.474
bonds (distance) P-C4' energy: -56.391
flat angles C4'-P-C4' energy: -65.331
flat angles P-C4'-P energy: -41.644
tors. eta vs tors. theta energy: -85.356
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -916.420842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.420842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.042728 (E_RNA)
where:
Base-Base interactions energy: -648.246
where: short stacking energy: -253.403
Base-Backbone interact. energy: -1.052
local terms energy: -267.744269
where:
bonds (distance) C4'-P energy: -59.353
bonds (distance) P-C4' energy: -51.842
flat angles C4'-P-C4' energy: -58.492
flat angles P-C4'-P energy: -38.806
tors. eta vs tors. theta energy: -59.252
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -868.157461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.157461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.600933 (E_RNA)
where:
Base-Base interactions energy: -602.149
where: short stacking energy: -233.100
Base-Backbone interact. energy: 0.921
local terms energy: -268.372168
where:
bonds (distance) C4'-P energy: -61.376
bonds (distance) P-C4' energy: -59.660
flat angles C4'-P-C4' energy: -68.064
flat angles P-C4'-P energy: -30.092
tors. eta vs tors. theta energy: -49.180
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -884.830507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.830507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.352461 (E_RNA)
where:
Base-Base interactions energy: -625.351
where: short stacking energy: -252.751
Base-Backbone interact. energy: -1.485
local terms energy: -258.516469
where:
bonds (distance) C4'-P energy: -63.871
bonds (distance) P-C4' energy: -55.777
flat angles C4'-P-C4' energy: -55.686
flat angles P-C4'-P energy: -30.107
tors. eta vs tors. theta energy: -53.076
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -778.416836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.416836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.365366 (E_RNA)
where:
Base-Base interactions energy: -552.821
where: short stacking energy: -217.247
Base-Backbone interact. energy: 0.218
local terms energy: -226.762716
where:
bonds (distance) C4'-P energy: -42.015
bonds (distance) P-C4' energy: -57.129
flat angles C4'-P-C4' energy: -50.008
flat angles P-C4'-P energy: -34.366
tors. eta vs tors. theta energy: -43.245
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1223.682494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.682494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.201106 (E_RNA)
where:
Base-Base interactions energy: -858.018
where: short stacking energy: -351.418
Base-Backbone interact. energy: -0.652
local terms energy: -365.530797
where:
bonds (distance) C4'-P energy: -69.097
bonds (distance) P-C4' energy: -65.647
flat angles C4'-P-C4' energy: -77.265
flat angles P-C4'-P energy: -59.113
tors. eta vs tors. theta energy: -94.408
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1220.936796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.936796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.697949 (E_RNA)
where:
Base-Base interactions energy: -867.707
where: short stacking energy: -360.206
Base-Backbone interact. energy: 1.279
local terms energy: -355.270528
where:
bonds (distance) C4'-P energy: -62.888
bonds (distance) P-C4' energy: -64.109
flat angles C4'-P-C4' energy: -76.079
flat angles P-C4'-P energy: -52.074
tors. eta vs tors. theta energy: -100.121
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1152.445196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.445196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.811379 (E_RNA)
where:
Base-Base interactions energy: -810.642
where: short stacking energy: -332.352
Base-Backbone interact. energy: -0.709
local terms energy: -341.460627
where:
bonds (distance) C4'-P energy: -66.443
bonds (distance) P-C4' energy: -62.559
flat angles C4'-P-C4' energy: -67.730
flat angles P-C4'-P energy: -53.949
tors. eta vs tors. theta energy: -90.780
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1112.540004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.540004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.582140 (E_RNA)
where:
Base-Base interactions energy: -778.974
where: short stacking energy: -308.504
Base-Backbone interact. energy: -2.490
local terms energy: -332.119060
where:
bonds (distance) C4'-P energy: -62.166
bonds (distance) P-C4' energy: -59.999
flat angles C4'-P-C4' energy: -65.338
flat angles P-C4'-P energy: -58.834
tors. eta vs tors. theta energy: -85.782
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1075.489680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.489680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.957966 (E_RNA)
where:
Base-Base interactions energy: -752.830
where: short stacking energy: -311.733
Base-Backbone interact. energy: -1.651
local terms energy: -321.476283
where:
bonds (distance) C4'-P energy: -64.596
bonds (distance) P-C4' energy: -56.755
flat angles C4'-P-C4' energy: -69.836
flat angles P-C4'-P energy: -47.651
tors. eta vs tors. theta energy: -82.640
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -1034.916414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.916414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.292831 (E_RNA)
where:
Base-Base interactions energy: -732.404
where: short stacking energy: -303.105
Base-Backbone interact. energy: -0.491
local terms energy: -302.397928
where:
bonds (distance) C4'-P energy: -60.594
bonds (distance) P-C4' energy: -55.204
flat angles C4'-P-C4' energy: -65.707
flat angles P-C4'-P energy: -37.351
tors. eta vs tors. theta energy: -83.542
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -900.191925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.191925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.098897 (E_RNA)
where:
Base-Base interactions energy: -640.959
where: short stacking energy: -270.286
Base-Backbone interact. energy: 1.300
local terms energy: -261.439600
where:
bonds (distance) C4'-P energy: -55.795
bonds (distance) P-C4' energy: -45.458
flat angles C4'-P-C4' energy: -60.452
flat angles P-C4'-P energy: -47.706
tors. eta vs tors. theta energy: -52.029
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -900.345209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.345209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.728938 (E_RNA)
where:
Base-Base interactions energy: -615.525
where: short stacking energy: -255.814
Base-Backbone interact. energy: -1.055
local terms energy: -284.149281
where:
bonds (distance) C4'-P energy: -60.613
bonds (distance) P-C4' energy: -63.522
flat angles C4'-P-C4' energy: -62.846
flat angles P-C4'-P energy: -40.610
tors. eta vs tors. theta energy: -56.558
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -881.985070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.985070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.634162 (E_RNA)
where:
Base-Base interactions energy: -627.634
where: short stacking energy: -258.078
Base-Backbone interact. energy: -1.673
local terms energy: -253.327197
where:
bonds (distance) C4'-P energy: -51.108
bonds (distance) P-C4' energy: -43.933
flat angles C4'-P-C4' energy: -58.613
flat angles P-C4'-P energy: -35.898
tors. eta vs tors. theta energy: -63.776
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -791.250740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.250740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.132159 (E_RNA)
where:
Base-Base interactions energy: -545.779
where: short stacking energy: -207.216
Base-Backbone interact. energy: -1.140
local terms energy: -248.213633
where:
bonds (distance) C4'-P energy: -48.336
bonds (distance) P-C4' energy: -54.117
flat angles C4'-P-C4' energy: -57.658
flat angles P-C4'-P energy: -38.357
tors. eta vs tors. theta energy: -49.746
Dist. restrs. and SS energy: 3.881 (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: 10
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1216.346800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.346800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.551137 (E_RNA)
where:
Base-Base interactions energy: -857.577
where: short stacking energy: -335.441
Base-Backbone interact. energy: -1.856
local terms energy: -358.118001
where:
bonds (distance) C4'-P energy: -71.120
bonds (distance) P-C4' energy: -66.155
flat angles C4'-P-C4' energy: -78.960
flat angles P-C4'-P energy: -50.021
tors. eta vs tors. theta energy: -91.861
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1218.663470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.663470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.508750 (E_RNA)
where:
Base-Base interactions energy: -860.688
where: short stacking energy: -343.674
Base-Backbone interact. energy: 0.048
local terms energy: -358.869520
where:
bonds (distance) C4'-P energy: -70.367
bonds (distance) P-C4' energy: -62.835
flat angles C4'-P-C4' energy: -70.130
flat angles P-C4'-P energy: -58.128
tors. eta vs tors. theta energy: -97.409
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1166.840379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.840379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.767193 (E_RNA)
where:
Base-Base interactions energy: -817.789
where: short stacking energy: -330.875
Base-Backbone interact. energy: -0.288
local terms energy: -349.690246
where:
bonds (distance) C4'-P energy: -59.224
bonds (distance) P-C4' energy: -68.670
flat angles C4'-P-C4' energy: -72.902
flat angles P-C4'-P energy: -52.098
tors. eta vs tors. theta energy: -96.796
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1112.758628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.758628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.377895 (E_RNA)
where:
Base-Base interactions energy: -777.970
where: short stacking energy: -327.919
Base-Backbone interact. energy: 1.156
local terms energy: -336.563961
where:
bonds (distance) C4'-P energy: -50.532
bonds (distance) P-C4' energy: -70.120
flat angles C4'-P-C4' energy: -82.386
flat angles P-C4'-P energy: -47.768
tors. eta vs tors. theta energy: -85.758
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1075.730391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.730391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.415125 (E_RNA)
where:
Base-Base interactions energy: -741.786
where: short stacking energy: -291.542
Base-Backbone interact. energy: -0.856
local terms energy: -333.772679
where:
bonds (distance) C4'-P energy: -62.589
bonds (distance) P-C4' energy: -66.167
flat angles C4'-P-C4' energy: -74.282
flat angles P-C4'-P energy: -44.905
tors. eta vs tors. theta energy: -85.829
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -1036.670605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.670605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.210929 (E_RNA)
where:
Base-Base interactions energy: -722.918
where: short stacking energy: -295.216
Base-Backbone interact. energy: -0.231
local terms energy: -314.061302
where:
bonds (distance) C4'-P energy: -61.702
bonds (distance) P-C4' energy: -59.972
flat angles C4'-P-C4' energy: -77.764
flat angles P-C4'-P energy: -41.299
tors. eta vs tors. theta energy: -73.324
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -909.793541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.793541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.420650 (E_RNA)
where:
Base-Base interactions energy: -650.280
where: short stacking energy: -264.464
Base-Backbone interact. energy: 2.195
local terms energy: -262.335047
where:
bonds (distance) C4'-P energy: -54.478
bonds (distance) P-C4' energy: -59.487
flat angles C4'-P-C4' energy: -49.894
flat angles P-C4'-P energy: -44.827
tors. eta vs tors. theta energy: -53.649
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -907.264678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.264678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.041423 (E_RNA)
where:
Base-Base interactions energy: -622.275
where: short stacking energy: -250.904
Base-Backbone interact. energy: -1.505
local terms energy: -284.261118
where:
bonds (distance) C4'-P energy: -61.003
bonds (distance) P-C4' energy: -63.041
flat angles C4'-P-C4' energy: -59.244
flat angles P-C4'-P energy: -45.859
tors. eta vs tors. theta energy: -55.115
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -866.040399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.040399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.834172 (E_RNA)
where:
Base-Base interactions energy: -583.637
where: short stacking energy: -241.993
Base-Backbone interact. energy: 2.947
local terms energy: -286.143889
where:
bonds (distance) C4'-P energy: -51.220
bonds (distance) P-C4' energy: -60.862
flat angles C4'-P-C4' energy: -55.368
flat angles P-C4'-P energy: -51.422
tors. eta vs tors. theta energy: -67.272
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -831.204356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.204356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.280890 (E_RNA)
where:
Base-Base interactions energy: -576.938
where: short stacking energy: -223.080
Base-Backbone interact. energy: 2.657
local terms energy: -260.000039
where:
bonds (distance) C4'-P energy: -46.812
bonds (distance) P-C4' energy: -65.552
flat angles C4'-P-C4' energy: -61.021
flat angles P-C4'-P energy: -39.701
tors. eta vs tors. theta energy: -46.915
Dist. restrs. and SS energy: 3.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1252.063945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.063945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.372273 (E_RNA)
where:
Base-Base interactions energy: -882.595
where: short stacking energy: -352.900
Base-Backbone interact. energy: -0.585
local terms energy: -369.191761
where:
bonds (distance) C4'-P energy: -65.168
bonds (distance) P-C4' energy: -71.358
flat angles C4'-P-C4' energy: -72.986
flat angles P-C4'-P energy: -57.534
tors. eta vs tors. theta energy: -102.146
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1186.509094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.509094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.735743 (E_RNA)
where:
Base-Base interactions energy: -837.614
where: short stacking energy: -334.623
Base-Backbone interact. energy: 2.875
local terms energy: -351.997037
where:
bonds (distance) C4'-P energy: -67.592
bonds (distance) P-C4' energy: -60.807
flat angles C4'-P-C4' energy: -75.612
flat angles P-C4'-P energy: -50.215
tors. eta vs tors. theta energy: -97.771
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1185.117409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.117409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.604134 (E_RNA)
where:
Base-Base interactions energy: -852.758
where: short stacking energy: -353.799
Base-Backbone interact. energy: -1.646
local terms energy: -331.200062
where:
bonds (distance) C4'-P energy: -57.943
bonds (distance) P-C4' energy: -69.321
flat angles C4'-P-C4' energy: -70.314
flat angles P-C4'-P energy: -45.552
tors. eta vs tors. theta energy: -88.069
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -1087.959346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.959346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.568621 (E_RNA)
where:
Base-Base interactions energy: -765.863
where: short stacking energy: -319.370
Base-Backbone interact. energy: 3.156
local terms energy: -325.861732
where:
bonds (distance) C4'-P energy: -64.807
bonds (distance) P-C4' energy: -66.941
flat angles C4'-P-C4' energy: -70.535
flat angles P-C4'-P energy: -41.868
tors. eta vs tors. theta energy: -81.711
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -1089.878714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.878714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.520374 (E_RNA)
where:
Base-Base interactions energy: -774.696
where: short stacking energy: -319.731
Base-Backbone interact. energy: -1.204
local terms energy: -317.310736
where:
bonds (distance) C4'-P energy: -59.047
bonds (distance) P-C4' energy: -57.868
flat angles C4'-P-C4' energy: -70.762
flat angles P-C4'-P energy: -42.644
tors. eta vs tors. theta energy: -86.990
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.690 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -1010.943945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.943945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.182470 (E_RNA)
where:
Base-Base interactions energy: -715.502
where: short stacking energy: -286.944
Base-Backbone interact. energy: 0.424
local terms energy: -296.104426
where:
bonds (distance) C4'-P energy: -45.652
bonds (distance) P-C4' energy: -65.104
flat angles C4'-P-C4' energy: -65.197
flat angles P-C4'-P energy: -48.218
tors. eta vs tors. theta energy: -71.934
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -900.226117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.226117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.212140 (E_RNA)
where:
Base-Base interactions energy: -637.682
where: short stacking energy: -260.084
Base-Backbone interact. energy: -0.291
local terms energy: -263.238430
where:
bonds (distance) C4'-P energy: -53.074
bonds (distance) P-C4' energy: -47.636
flat angles C4'-P-C4' energy: -64.265
flat angles P-C4'-P energy: -33.865
tors. eta vs tors. theta energy: -64.398
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -890.985830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.985830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.795709 (E_RNA)
where:
Base-Base interactions energy: -619.336
where: short stacking energy: -271.657
Base-Backbone interact. energy: -0.933
local terms energy: -272.526427
where:
bonds (distance) C4'-P energy: -51.702
bonds (distance) P-C4' energy: -59.814
flat angles C4'-P-C4' energy: -58.681
flat angles P-C4'-P energy: -36.958
tors. eta vs tors. theta energy: -65.372
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: 9, replica: 1
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -912.161292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.161292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.062469 (E_RNA)
where:
Base-Base interactions energy: -625.809
where: short stacking energy: -256.552
Base-Backbone interact. energy: -1.421
local terms energy: -285.832860
where:
bonds (distance) C4'-P energy: -65.662
bonds (distance) P-C4' energy: -64.624
flat angles C4'-P-C4' energy: -59.528
flat angles P-C4'-P energy: -39.722
tors. eta vs tors. theta energy: -56.297
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: 10, replica: 5
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -826.874779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.874779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.803265 (E_RNA)
where:
Base-Base interactions energy: -568.144
where: short stacking energy: -233.921
Base-Backbone interact. energy: 1.437
local terms energy: -263.096262
where:
bonds (distance) C4'-P energy: -56.058
bonds (distance) P-C4' energy: -63.719
flat angles C4'-P-C4' energy: -53.153
flat angles P-C4'-P energy: -42.719
tors. eta vs tors. theta energy: -47.447
Dist. restrs. and SS energy: 2.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1237.124372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.124372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.378063 (E_RNA)
where:
Base-Base interactions energy: -866.464
where: short stacking energy: -346.174
Base-Backbone interact. energy: 0.239
local terms energy: -371.152862
where:
bonds (distance) C4'-P energy: -64.172
bonds (distance) P-C4' energy: -66.054
flat angles C4'-P-C4' energy: -84.827
flat angles P-C4'-P energy: -61.237
tors. eta vs tors. theta energy: -94.862
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1200.728742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.728742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.594483 (E_RNA)
where:
Base-Base interactions energy: -827.365
where: short stacking energy: -360.481
Base-Backbone interact. energy: -1.862
local terms energy: -372.368065
where:
bonds (distance) C4'-P energy: -69.244
bonds (distance) P-C4' energy: -68.884
flat angles C4'-P-C4' energy: -77.289
flat angles P-C4'-P energy: -56.616
tors. eta vs tors. theta energy: -100.335
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1177.307217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.307217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.846666 (E_RNA)
where:
Base-Base interactions energy: -835.385
where: short stacking energy: -345.216
Base-Backbone interact. energy: 1.469
local terms energy: -344.153034
where:
bonds (distance) C4'-P energy: -64.233
bonds (distance) P-C4' energy: -63.772
flat angles C4'-P-C4' energy: -77.470
flat angles P-C4'-P energy: -48.154
tors. eta vs tors. theta energy: -90.524
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1092.385224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.385224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.695614 (E_RNA)
where:
Base-Base interactions energy: -765.798
where: short stacking energy: -315.621
Base-Backbone interact. energy: -1.563
local terms energy: -325.782101
where:
bonds (distance) C4'-P energy: -63.844
bonds (distance) P-C4' energy: -67.067
flat angles C4'-P-C4' energy: -71.296
flat angles P-C4'-P energy: -32.735
tors. eta vs tors. theta energy: -90.840
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1066.294825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.294825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.528609 (E_RNA)
where:
Base-Base interactions energy: -757.899
where: short stacking energy: -308.576
Base-Backbone interact. energy: 0.915
local terms energy: -310.544384
where:
bonds (distance) C4'-P energy: -55.909
bonds (distance) P-C4' energy: -62.795
flat angles C4'-P-C4' energy: -67.282
flat angles P-C4'-P energy: -47.634
tors. eta vs tors. theta energy: -76.925
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -1020.434921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.434921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.358704 (E_RNA)
where:
Base-Base interactions energy: -705.251
where: short stacking energy: -283.612
Base-Backbone interact. energy: -0.900
local terms energy: -315.207749
where:
bonds (distance) C4'-P energy: -68.418
bonds (distance) P-C4' energy: -64.490
flat angles C4'-P-C4' energy: -74.191
flat angles P-C4'-P energy: -31.792
tors. eta vs tors. theta energy: -76.316
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: 7, replica: 6
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -921.517008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.517008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.262177 (E_RNA)
where:
Base-Base interactions energy: -630.988
where: short stacking energy: -263.602
Base-Backbone interact. energy: -0.312
local terms energy: -290.962354
where:
bonds (distance) C4'-P energy: -61.267
bonds (distance) P-C4' energy: -65.680
flat angles C4'-P-C4' energy: -68.354
flat angles P-C4'-P energy: -34.946
tors. eta vs tors. theta energy: -60.716
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -920.658674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.658674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.370724 (E_RNA)
where:
Base-Base interactions energy: -639.141
where: short stacking energy: -265.085
Base-Backbone interact. energy: -0.812
local terms energy: -282.454778
where:
bonds (distance) C4'-P energy: -60.545
bonds (distance) P-C4' energy: -60.937
flat angles C4'-P-C4' energy: -54.732
flat angles P-C4'-P energy: -42.260
tors. eta vs tors. theta energy: -63.981
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -857.876204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.876204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.929342 (E_RNA)
where:
Base-Base interactions energy: -599.530
where: short stacking energy: -238.088
Base-Backbone interact. energy: 5.848
local terms energy: -266.247974
where:
bonds (distance) C4'-P energy: -36.172
bonds (distance) P-C4' energy: -60.200
flat angles C4'-P-C4' energy: -64.086
flat angles P-C4'-P energy: -44.203
tors. eta vs tors. theta energy: -61.587
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -811.078949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.615984 (E_RNA)
where:
Base-Base interactions energy: -575.251
where: short stacking energy: -231.960
Base-Backbone interact. energy: 0.790
local terms energy: -237.155213
where:
bonds (distance) C4'-P energy: -55.305
bonds (distance) P-C4' energy: -45.406
flat angles C4'-P-C4' energy: -51.979
flat angles P-C4'-P energy: -33.315
tors. eta vs tors. theta energy: -51.150
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1240.048240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.048240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.848209 (E_RNA)
where:
Base-Base interactions energy: -869.685
where: short stacking energy: -357.853
Base-Backbone interact. energy: -2.457
local terms energy: -368.706174
where:
bonds (distance) C4'-P energy: -66.947
bonds (distance) P-C4' energy: -72.477
flat angles C4'-P-C4' energy: -73.548
flat angles P-C4'-P energy: -57.361
tors. eta vs tors. theta energy: -98.373
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1191.995394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.995394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.312903 (E_RNA)
where:
Base-Base interactions energy: -835.773
where: short stacking energy: -346.489
Base-Backbone interact. energy: 0.025
local terms energy: -356.564979
where:
bonds (distance) C4'-P energy: -58.338
bonds (distance) P-C4' energy: -71.020
flat angles C4'-P-C4' energy: -75.608
flat angles P-C4'-P energy: -54.776
tors. eta vs tors. theta energy: -96.824
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1192.407293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.407293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.636855 (E_RNA)
where:
Base-Base interactions energy: -848.087
where: short stacking energy: -348.103
Base-Backbone interact. energy: 1.012
local terms energy: -347.776912
where:
bonds (distance) C4'-P energy: -49.896
bonds (distance) P-C4' energy: -69.002
flat angles C4'-P-C4' energy: -75.362
flat angles P-C4'-P energy: -56.288
tors. eta vs tors. theta energy: -97.228
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1108.853785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.853785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.028739 (E_RNA)
where:
Base-Base interactions energy: -777.382
where: short stacking energy: -322.850
Base-Backbone interact. energy: -2.010
local terms energy: -330.848087
where:
bonds (distance) C4'-P energy: -62.878
bonds (distance) P-C4' energy: -69.830
flat angles C4'-P-C4' energy: -74.774
flat angles P-C4'-P energy: -36.766
tors. eta vs tors. theta energy: -86.600
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1091.790246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.790246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.730591 (E_RNA)
where:
Base-Base interactions energy: -778.503
where: short stacking energy: -312.988
Base-Backbone interact. energy: -0.773
local terms energy: -313.455034
where:
bonds (distance) C4'-P energy: -58.993
bonds (distance) P-C4' energy: -54.118
flat angles C4'-P-C4' energy: -68.939
flat angles P-C4'-P energy: -50.211
tors. eta vs tors. theta energy: -81.195
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -1015.079768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.079768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.962336 (E_RNA)
where:
Base-Base interactions energy: -717.123
where: short stacking energy: -279.064
Base-Backbone interact. energy: 1.122
local terms energy: -299.960750
where:
bonds (distance) C4'-P energy: -58.130
bonds (distance) P-C4' energy: -52.701
flat angles C4'-P-C4' energy: -67.470
flat angles P-C4'-P energy: -52.557
tors. eta vs tors. theta energy: -69.103
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -935.928241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.928241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.453556 (E_RNA)
where:
Base-Base interactions energy: -647.859
where: short stacking energy: -263.854
Base-Backbone interact. energy: -0.520
local terms energy: -288.074232
where:
bonds (distance) C4'-P energy: -56.435
bonds (distance) P-C4' energy: -49.480
flat angles C4'-P-C4' energy: -67.273
flat angles P-C4'-P energy: -52.528
tors. eta vs tors. theta energy: -62.358
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -917.634285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.634285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.704761 (E_RNA)
where:
Base-Base interactions energy: -640.532
where: short stacking energy: -271.080
Base-Backbone interact. energy: -0.649
local terms energy: -277.523447
where:
bonds (distance) C4'-P energy: -57.729
bonds (distance) P-C4' energy: -43.677
flat angles C4'-P-C4' energy: -69.376
flat angles P-C4'-P energy: -40.387
tors. eta vs tors. theta energy: -66.355
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -833.146217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.146217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.281701 (E_RNA)
where:
Base-Base interactions energy: -588.750
where: short stacking energy: -223.666
Base-Backbone interact. energy: 0.369
local terms energy: -247.901001
where:
bonds (distance) C4'-P energy: -37.776
bonds (distance) P-C4' energy: -50.168
flat angles C4'-P-C4' energy: -70.211
flat angles P-C4'-P energy: -34.150
tors. eta vs tors. theta energy: -55.596
Dist. restrs. and SS energy: 3.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -826.502540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.502540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.308090 (E_RNA)
where:
Base-Base interactions energy: -575.076
where: short stacking energy: -218.639
Base-Backbone interact. energy: -0.351
local terms energy: -251.881270
where:
bonds (distance) C4'-P energy: -50.687
bonds (distance) P-C4' energy: -47.933
flat angles C4'-P-C4' energy: -65.151
flat angles P-C4'-P energy: -39.808
tors. eta vs tors. theta energy: -48.302
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: 1, replica: 9
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1245.649097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.649097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.521156 (E_RNA)
where:
Base-Base interactions energy: -874.341
where: short stacking energy: -364.411
Base-Backbone interact. energy: -1.247
local terms energy: -371.431424
where:
bonds (distance) C4'-P energy: -63.528
bonds (distance) P-C4' energy: -72.705
flat angles C4'-P-C4' energy: -72.009
flat angles P-C4'-P energy: -60.656
tors. eta vs tors. theta energy: -102.532
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1204.798217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.798217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.011589 (E_RNA)
where:
Base-Base interactions energy: -849.627
where: short stacking energy: -349.698
Base-Backbone interact. energy: -2.350
local terms energy: -354.211556
where:
bonds (distance) C4'-P energy: -68.475
bonds (distance) P-C4' energy: -75.759
flat angles C4'-P-C4' energy: -76.916
flat angles P-C4'-P energy: -44.718
tors. eta vs tors. theta energy: -88.343
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1166.567675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.567675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.466848 (E_RNA)
where:
Base-Base interactions energy: -814.291
where: short stacking energy: -341.956
Base-Backbone interact. energy: -2.644
local terms energy: -350.532320
where:
bonds (distance) C4'-P energy: -65.896
bonds (distance) P-C4' energy: -64.667
flat angles C4'-P-C4' energy: -71.318
flat angles P-C4'-P energy: -56.229
tors. eta vs tors. theta energy: -92.423
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1127.675269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.675269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.012504 (E_RNA)
where:
Base-Base interactions energy: -824.598
where: short stacking energy: -344.559
Base-Backbone interact. energy: 3.908
local terms energy: -308.322297
where:
bonds (distance) C4'-P energy: -49.567
bonds (distance) P-C4' energy: -46.723
flat angles C4'-P-C4' energy: -71.044
flat angles P-C4'-P energy: -50.358
tors. eta vs tors. theta energy: -90.630
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1082.797299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.797299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.486663 (E_RNA)
where:
Base-Base interactions energy: -755.232
where: short stacking energy: -301.036
Base-Backbone interact. energy: -0.825
local terms energy: -327.429406
where:
bonds (distance) C4'-P energy: -70.607
bonds (distance) P-C4' energy: -60.575
flat angles C4'-P-C4' energy: -73.950
flat angles P-C4'-P energy: -37.569
tors. eta vs tors. theta energy: -84.727
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -1001.632006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.632006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.455698 (E_RNA)
where:
Base-Base interactions energy: -701.585
where: short stacking energy: -274.116
Base-Backbone interact. energy: 1.104
local terms energy: -301.974601
where:
bonds (distance) C4'-P energy: -55.936
bonds (distance) P-C4' energy: -66.621
flat angles C4'-P-C4' energy: -75.046
flat angles P-C4'-P energy: -42.086
tors. eta vs tors. theta energy: -62.286
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -927.760134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.760134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.372212 (E_RNA)
where:
Base-Base interactions energy: -650.931
where: short stacking energy: -283.182
Base-Backbone interact. energy: -2.402
local terms energy: -275.039739
where:
bonds (distance) C4'-P energy: -45.502
bonds (distance) P-C4' energy: -61.745
flat angles C4'-P-C4' energy: -63.086
flat angles P-C4'-P energy: -32.563
tors. eta vs tors. theta energy: -72.144
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -942.173607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.173607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.976283 (E_RNA)
where:
Base-Base interactions energy: -654.302
where: short stacking energy: -273.927
Base-Backbone interact. energy: 0.346
local terms energy: -289.020596
where:
bonds (distance) C4'-P energy: -46.373
bonds (distance) P-C4' energy: -61.651
flat angles C4'-P-C4' energy: -62.603
flat angles P-C4'-P energy: -46.946
tors. eta vs tors. theta energy: -71.448
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -854.615670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.615670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.810715 (E_RNA)
where:
Base-Base interactions energy: -582.476
where: short stacking energy: -233.504
Base-Backbone interact. energy: 2.050
local terms energy: -277.596906
where:
bonds (distance) C4'-P energy: -48.141
bonds (distance) P-C4' energy: -64.422
flat angles C4'-P-C4' energy: -64.996
flat angles P-C4'-P energy: -46.147
tors. eta vs tors. theta energy: -53.891
Dist. restrs. and SS energy: 3.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -802.495355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.495355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.248534 (E_RNA)
where:
Base-Base interactions energy: -554.888
where: short stacking energy: -226.465
Base-Backbone interact. energy: -0.051
local terms energy: -249.309227
where:
bonds (distance) C4'-P energy: -43.454
bonds (distance) P-C4' energy: -53.594
flat angles C4'-P-C4' energy: -59.007
flat angles P-C4'-P energy: -39.566
tors. eta vs tors. theta energy: -53.688
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: 1, replica: 9
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1245.153024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.153024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.705605 (E_RNA)
where:
Base-Base interactions energy: -867.268
where: short stacking energy: -350.356
Base-Backbone interact. energy: -0.668
local terms energy: -377.769478
where:
bonds (distance) C4'-P energy: -64.021
bonds (distance) P-C4' energy: -77.095
flat angles C4'-P-C4' energy: -80.150
flat angles P-C4'-P energy: -60.795
tors. eta vs tors. theta energy: -95.708
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1210.218782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.218782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.704048 (E_RNA)
where:
Base-Base interactions energy: -862.927
where: short stacking energy: -352.093
Base-Backbone interact. energy: 0.962
local terms energy: -348.738840
where:
bonds (distance) C4'-P energy: -56.282
bonds (distance) P-C4' energy: -53.551
flat angles C4'-P-C4' energy: -78.180
flat angles P-C4'-P energy: -57.154
tors. eta vs tors. theta energy: -103.571
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1184.203166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.203166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.691677 (E_RNA)
where:
Base-Base interactions energy: -829.205
where: short stacking energy: -345.765
Base-Backbone interact. energy: -2.299
local terms energy: -353.188222
where:
bonds (distance) C4'-P energy: -70.549
bonds (distance) P-C4' energy: -64.907
flat angles C4'-P-C4' energy: -69.112
flat angles P-C4'-P energy: -54.189
tors. eta vs tors. theta energy: -94.431
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1125.051954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.051954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.942667 (E_RNA)
where:
Base-Base interactions energy: -798.449
where: short stacking energy: -331.619
Base-Backbone interact. energy: 3.313
local terms energy: -330.806406
where:
bonds (distance) C4'-P energy: -69.674
bonds (distance) P-C4' energy: -61.682
flat angles C4'-P-C4' energy: -67.552
flat angles P-C4'-P energy: -45.728
tors. eta vs tors. theta energy: -86.170
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1048.150122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.150122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.863832 (E_RNA)
where:
Base-Base interactions energy: -726.567
where: short stacking energy: -303.685
Base-Backbone interact. energy: -0.572
local terms energy: -321.724892
where:
bonds (distance) C4'-P energy: -63.783
bonds (distance) P-C4' energy: -60.301
flat angles C4'-P-C4' energy: -70.957
flat angles P-C4'-P energy: -41.803
tors. eta vs tors. theta energy: -84.881
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -1020.887374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.887374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.692545 (E_RNA)
where:
Base-Base interactions energy: -711.953
where: short stacking energy: -303.720
Base-Backbone interact. energy: 1.129
local terms energy: -310.868592
where:
bonds (distance) C4'-P energy: -59.841
bonds (distance) P-C4' energy: -61.558
flat angles C4'-P-C4' energy: -56.570
flat angles P-C4'-P energy: -50.521
tors. eta vs tors. theta energy: -82.378
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -958.695689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.695689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.121399 (E_RNA)
where:
Base-Base interactions energy: -665.510
where: short stacking energy: -275.948
Base-Backbone interact. energy: -2.002
local terms energy: -291.609881
where:
bonds (distance) C4'-P energy: -53.239
bonds (distance) P-C4' energy: -57.531
flat angles C4'-P-C4' energy: -62.855
flat angles P-C4'-P energy: -43.093
tors. eta vs tors. theta energy: -74.891
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -922.684405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.684405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.354107 (E_RNA)
where:
Base-Base interactions energy: -660.436
where: short stacking energy: -271.640
Base-Backbone interact. energy: -1.245
local terms energy: -261.672853
where:
bonds (distance) C4'-P energy: -31.303
bonds (distance) P-C4' energy: -55.110
flat angles C4'-P-C4' energy: -55.142
flat angles P-C4'-P energy: -48.273
tors. eta vs tors. theta energy: -71.845
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -816.141566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.141566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.394793 (E_RNA)
where:
Base-Base interactions energy: -568.322
where: short stacking energy: -225.348
Base-Backbone interact. energy: -0.967
local terms energy: -248.106289
where:
bonds (distance) C4'-P energy: -44.694
bonds (distance) P-C4' energy: -58.490
flat angles C4'-P-C4' energy: -55.185
flat angles P-C4'-P energy: -34.118
tors. eta vs tors. theta energy: -55.620
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -784.772894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.772894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.229618 (E_RNA)
where:
Base-Base interactions energy: -550.785
where: short stacking energy: -220.023
Base-Backbone interact. energy: 0.267
local terms energy: -243.711727
where:
bonds (distance) C4'-P energy: -42.927
bonds (distance) P-C4' energy: -63.903
flat angles C4'-P-C4' energy: -65.823
flat angles P-C4'-P energy: -27.489
tors. eta vs tors. theta energy: -43.570
Dist. restrs. and SS energy: 9.457 (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: 9
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1247.047322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.047322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.855036 (E_RNA)
where:
Base-Base interactions energy: -872.705
where: short stacking energy: -360.757
Base-Backbone interact. energy: 2.309
local terms energy: -377.458982
where:
bonds (distance) C4'-P energy: -72.802
bonds (distance) P-C4' energy: -68.929
flat angles C4'-P-C4' energy: -74.138
flat angles P-C4'-P energy: -60.525
tors. eta vs tors. theta energy: -101.065
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1200.873909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.873909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.235986 (E_RNA)
where:
Base-Base interactions energy: -847.890
where: short stacking energy: -340.186
Base-Backbone interact. energy: -1.306
local terms energy: -352.040376
where:
bonds (distance) C4'-P energy: -55.505
bonds (distance) P-C4' energy: -69.999
flat angles C4'-P-C4' energy: -70.971
flat angles P-C4'-P energy: -54.960
tors. eta vs tors. theta energy: -100.604
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1208.440574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.440574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.153208 (E_RNA)
where:
Base-Base interactions energy: -870.812
where: short stacking energy: -354.246
Base-Backbone interact. energy: -1.422
local terms energy: -336.919112
where:
bonds (distance) C4'-P energy: -56.550
bonds (distance) P-C4' energy: -60.846
flat angles C4'-P-C4' energy: -74.128
flat angles P-C4'-P energy: -51.388
tors. eta vs tors. theta energy: -94.007
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -1110.374867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.374867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.590438 (E_RNA)
where:
Base-Base interactions energy: -786.426
where: short stacking energy: -327.801
Base-Backbone interact. energy: -0.847
local terms energy: -323.317986
where:
bonds (distance) C4'-P energy: -53.677
bonds (distance) P-C4' energy: -63.318
flat angles C4'-P-C4' energy: -67.334
flat angles P-C4'-P energy: -56.444
tors. eta vs tors. theta energy: -82.545
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1055.927355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.927355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.564592 (E_RNA)
where:
Base-Base interactions energy: -731.167
where: short stacking energy: -298.089
Base-Backbone interact. energy: -0.720
local terms energy: -324.677343
where:
bonds (distance) C4'-P energy: -63.877
bonds (distance) P-C4' energy: -70.083
flat angles C4'-P-C4' energy: -59.537
flat angles P-C4'-P energy: -42.615
tors. eta vs tors. theta energy: -88.567
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -1009.385187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.385187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.084278 (E_RNA)
where:
Base-Base interactions energy: -710.017
where: short stacking energy: -298.559
Base-Backbone interact. energy: 0.175
local terms energy: -300.241711
where:
bonds (distance) C4'-P energy: -58.766
bonds (distance) P-C4' energy: -57.855
flat angles C4'-P-C4' energy: -56.251
flat angles P-C4'-P energy: -42.633
tors. eta vs tors. theta energy: -84.736
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -982.102445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.102445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.749196 (E_RNA)
where:
Base-Base interactions energy: -696.155
where: short stacking energy: -279.317
Base-Backbone interact. energy: 2.475
local terms energy: -289.069186
where:
bonds (distance) C4'-P energy: -52.696
bonds (distance) P-C4' energy: -66.270
flat angles C4'-P-C4' energy: -60.016
flat angles P-C4'-P energy: -40.363
tors. eta vs tors. theta energy: -69.724
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -866.790668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.790668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.781230 (E_RNA)
where:
Base-Base interactions energy: -606.203
where: short stacking energy: -256.577
Base-Backbone interact. energy: 6.752
local terms energy: -270.329923
where:
bonds (distance) C4'-P energy: -51.218
bonds (distance) P-C4' energy: -47.278
flat angles C4'-P-C4' energy: -57.841
flat angles P-C4'-P energy: -42.880
tors. eta vs tors. theta energy: -71.113
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: 9, replica: 6
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -903.623813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.623813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.878914 (E_RNA)
where:
Base-Base interactions energy: -618.089
where: short stacking energy: -257.013
Base-Backbone interact. energy: -0.843
local terms energy: -285.946565
where:
bonds (distance) C4'-P energy: -57.526
bonds (distance) P-C4' energy: -51.304
flat angles C4'-P-C4' energy: -65.427
flat angles P-C4'-P energy: -41.057
tors. eta vs tors. theta energy: -70.633
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -772.082162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.082162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.326931 (E_RNA)
where:
Base-Base interactions energy: -519.502
where: short stacking energy: -204.490
Base-Backbone interact. energy: -0.153
local terms energy: -256.671748
where:
bonds (distance) C4'-P energy: -50.544
bonds (distance) P-C4' energy: -53.861
flat angles C4'-P-C4' energy: -59.637
flat angles P-C4'-P energy: -41.699
tors. eta vs tors. theta energy: -50.931
Dist. restrs. and SS energy: 4.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1225.007336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.007336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.272739 (E_RNA)
where:
Base-Base interactions energy: -868.246
where: short stacking energy: -359.650
Base-Backbone interact. energy: -0.698
local terms energy: -356.328614
where:
bonds (distance) C4'-P energy: -57.333
bonds (distance) P-C4' energy: -64.237
flat angles C4'-P-C4' energy: -81.714
flat angles P-C4'-P energy: -49.078
tors. eta vs tors. theta energy: -103.966
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1232.483542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.483542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.884997 (E_RNA)
where:
Base-Base interactions energy: -867.684
where: short stacking energy: -343.750
Base-Backbone interact. energy: -1.319
local terms energy: -364.881573
where:
bonds (distance) C4'-P energy: -67.127
bonds (distance) P-C4' energy: -68.834
flat angles C4'-P-C4' energy: -74.976
flat angles P-C4'-P energy: -57.377
tors. eta vs tors. theta energy: -96.567
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1149.126437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.126437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.420986 (E_RNA)
where:
Base-Base interactions energy: -799.100
where: short stacking energy: -331.925
Base-Backbone interact. energy: -1.259
local terms energy: -349.061763
where:
bonds (distance) C4'-P energy: -57.039
bonds (distance) P-C4' energy: -69.155
flat angles C4'-P-C4' energy: -75.309
flat angles P-C4'-P energy: -54.463
tors. eta vs tors. theta energy: -93.096
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1100.565492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.565492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.137499 (E_RNA)
where:
Base-Base interactions energy: -778.563
where: short stacking energy: -309.535
Base-Backbone interact. energy: -1.793
local terms energy: -321.520515
where:
bonds (distance) C4'-P energy: -56.255
bonds (distance) P-C4' energy: -71.877
flat angles C4'-P-C4' energy: -69.701
flat angles P-C4'-P energy: -47.473
tors. eta vs tors. theta energy: -76.215
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -1048.402789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.402789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.728365 (E_RNA)
where:
Base-Base interactions energy: -735.901
where: short stacking energy: -306.264
Base-Backbone interact. energy: -0.753
local terms energy: -317.073627
where:
bonds (distance) C4'-P energy: -60.193
bonds (distance) P-C4' energy: -67.565
flat angles C4'-P-C4' energy: -54.929
flat angles P-C4'-P energy: -39.641
tors. eta vs tors. theta energy: -94.747
Dist. restrs. and SS energy: 5.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -1033.101610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.101610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.535000 (E_RNA)
where:
Base-Base interactions energy: -733.111
where: short stacking energy: -285.845
Base-Backbone interact. energy: 0.847
local terms energy: -302.270847
where:
bonds (distance) C4'-P energy: -55.599
bonds (distance) P-C4' energy: -50.490
flat angles C4'-P-C4' energy: -69.210
flat angles P-C4'-P energy: -46.388
tors. eta vs tors. theta energy: -80.584
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: 7, replica: 1
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -937.086289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.086289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.797059 (E_RNA)
where:
Base-Base interactions energy: -631.720
where: short stacking energy: -256.866
Base-Backbone interact. energy: -1.397
local terms energy: -304.680420
where:
bonds (distance) C4'-P energy: -64.172
bonds (distance) P-C4' energy: -64.501
flat angles C4'-P-C4' energy: -67.732
flat angles P-C4'-P energy: -45.654
tors. eta vs tors. theta energy: -62.622
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -910.969841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.969841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.533558 (E_RNA)
where:
Base-Base interactions energy: -616.332
where: short stacking energy: -254.520
Base-Backbone interact. energy: -0.124
local terms energy: -299.077661
where:
bonds (distance) C4'-P energy: -60.379
bonds (distance) P-C4' energy: -66.007
flat angles C4'-P-C4' energy: -60.507
flat angles P-C4'-P energy: -39.160
tors. eta vs tors. theta energy: -73.024
Dist. restrs. and SS energy: 4.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -833.192748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.192748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.574549 (E_RNA)
where:
Base-Base interactions energy: -576.061
where: short stacking energy: -218.845
Base-Backbone interact. energy: -3.042
local terms energy: -259.470937
where:
bonds (distance) C4'-P energy: -58.060
bonds (distance) P-C4' energy: -56.999
flat angles C4'-P-C4' energy: -63.145
flat angles P-C4'-P energy: -34.700
tors. eta vs tors. theta energy: -46.567
Dist. restrs. and SS energy: 5.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -843.316404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.316404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.150466 (E_RNA)
where:
Base-Base interactions energy: -585.503
where: short stacking energy: -234.284
Base-Backbone interact. energy: 2.006
local terms energy: -260.652984
where:
bonds (distance) C4'-P energy: -58.837
bonds (distance) P-C4' energy: -58.731
flat angles C4'-P-C4' energy: -53.913
flat angles P-C4'-P energy: -31.710
tors. eta vs tors. theta energy: -57.462
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1245.085003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.085003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.662866 (E_RNA)
where:
Base-Base interactions energy: -868.379
where: short stacking energy: -361.690
Base-Backbone interact. energy: -1.196
local terms energy: -376.087815
where:
bonds (distance) C4'-P energy: -65.260
bonds (distance) P-C4' energy: -69.289
flat angles C4'-P-C4' energy: -81.469
flat angles P-C4'-P energy: -57.011
tors. eta vs tors. theta energy: -103.058
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1198.560662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.560662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.898329 (E_RNA)
where:
Base-Base interactions energy: -867.669
where: short stacking energy: -343.358
Base-Backbone interact. energy: -0.871
local terms energy: -331.358166
where:
bonds (distance) C4'-P energy: -54.023
bonds (distance) P-C4' energy: -59.366
flat angles C4'-P-C4' energy: -72.849
flat angles P-C4'-P energy: -52.569
tors. eta vs tors. theta energy: -92.551
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1147.759991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.759991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.318882 (E_RNA)
where:
Base-Base interactions energy: -819.485
where: short stacking energy: -325.712
Base-Backbone interact. energy: 2.089
local terms energy: -330.923192
where:
bonds (distance) C4'-P energy: -56.596
bonds (distance) P-C4' energy: -60.823
flat angles C4'-P-C4' energy: -69.167
flat angles P-C4'-P energy: -55.776
tors. eta vs tors. theta energy: -88.561
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1075.554942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.554942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.249795 (E_RNA)
where:
Base-Base interactions energy: -759.452
where: short stacking energy: -297.499
Base-Backbone interact. energy: 2.325
local terms energy: -319.123368
where:
bonds (distance) C4'-P energy: -57.540
bonds (distance) P-C4' energy: -65.413
flat angles C4'-P-C4' energy: -72.342
flat angles P-C4'-P energy: -49.030
tors. eta vs tors. theta energy: -74.798
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -1066.425968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.425968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.295467 (E_RNA)
where:
Base-Base interactions energy: -757.410
where: short stacking energy: -301.130
Base-Backbone interact. energy: -1.157
local terms energy: -308.728312
where:
bonds (distance) C4'-P energy: -63.369
bonds (distance) P-C4' energy: -69.277
flat angles C4'-P-C4' energy: -57.492
flat angles P-C4'-P energy: -41.553
tors. eta vs tors. theta energy: -77.037
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -1026.447698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.447698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.150031 (E_RNA)
where:
Base-Base interactions energy: -719.054
where: short stacking energy: -271.758
Base-Backbone interact. energy: -0.194
local terms energy: -307.901828
where:
bonds (distance) C4'-P energy: -54.219
bonds (distance) P-C4' energy: -58.261
flat angles C4'-P-C4' energy: -74.479
flat angles P-C4'-P energy: -45.235
tors. eta vs tors. theta energy: -75.708
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -932.570558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.570558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.938869 (E_RNA)
where:
Base-Base interactions energy: -646.806
where: short stacking energy: -276.360
Base-Backbone interact. energy: -0.655
local terms energy: -287.477513
where:
bonds (distance) C4'-P energy: -55.970
bonds (distance) P-C4' energy: -58.581
flat angles C4'-P-C4' energy: -59.820
flat angles P-C4'-P energy: -38.559
tors. eta vs tors. theta energy: -74.548
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: 8, replica: 5
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -868.040852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.040852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.486941 (E_RNA)
where:
Base-Base interactions energy: -625.856
where: short stacking energy: -246.266
Base-Backbone interact. energy: 0.788
local terms energy: -246.418107
where:
bonds (distance) C4'-P energy: -55.584
bonds (distance) P-C4' energy: -45.178
flat angles C4'-P-C4' energy: -49.785
flat angles P-C4'-P energy: -41.081
tors. eta vs tors. theta energy: -54.790
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -884.429342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.429342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.396615 (E_RNA)
where:
Base-Base interactions energy: -591.099
where: short stacking energy: -252.294
Base-Backbone interact. energy: -2.226
local terms energy: -295.643591
where:
bonds (distance) C4'-P energy: -59.307
bonds (distance) P-C4' energy: -66.058
flat angles C4'-P-C4' energy: -66.729
flat angles P-C4'-P energy: -44.522
tors. eta vs tors. theta energy: -59.027
Dist. restrs. and SS energy: 3.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -860.987485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.987485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.884075 (E_RNA)
where:
Base-Base interactions energy: -594.835
where: short stacking energy: -253.029
Base-Backbone interact. energy: 0.577
local terms energy: -267.626301
where:
bonds (distance) C4'-P energy: -51.437
bonds (distance) P-C4' energy: -60.585
flat angles C4'-P-C4' energy: -61.212
flat angles P-C4'-P energy: -34.377
tors. eta vs tors. theta energy: -60.014
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1239.835902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.835902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.343961 (E_RNA)
where:
Base-Base interactions energy: -872.363
where: short stacking energy: -365.434
Base-Backbone interact. energy: -1.487
local terms energy: -366.493749
where:
bonds (distance) C4'-P energy: -64.845
bonds (distance) P-C4' energy: -67.929
flat angles C4'-P-C4' energy: -74.771
flat angles P-C4'-P energy: -52.764
tors. eta vs tors. theta energy: -106.185
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1187.983092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.983092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.352209 (E_RNA)
where:
Base-Base interactions energy: -838.836
where: short stacking energy: -343.836
Base-Backbone interact. energy: -0.756
local terms energy: -348.759829
where:
bonds (distance) C4'-P energy: -64.836
bonds (distance) P-C4' energy: -60.459
flat angles C4'-P-C4' energy: -79.832
flat angles P-C4'-P energy: -51.217
tors. eta vs tors. theta energy: -92.416
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1145.878549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.878549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.200265 (E_RNA)
where:
Base-Base interactions energy: -801.109
where: short stacking energy: -310.577
Base-Backbone interact. energy: -2.372
local terms energy: -342.719185
where:
bonds (distance) C4'-P energy: -63.204
bonds (distance) P-C4' energy: -60.676
flat angles C4'-P-C4' energy: -77.517
flat angles P-C4'-P energy: -49.524
tors. eta vs tors. theta energy: -91.797
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1122.333789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.333789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.256478 (E_RNA)
where:
Base-Base interactions energy: -802.070
where: short stacking energy: -315.426
Base-Backbone interact. energy: -3.468
local terms energy: -317.719197
where:
bonds (distance) C4'-P energy: -50.615
bonds (distance) P-C4' energy: -66.978
flat angles C4'-P-C4' energy: -66.150
flat angles P-C4'-P energy: -53.465
tors. eta vs tors. theta energy: -80.511
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -1090.058138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.058138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.707343 (E_RNA)
where:
Base-Base interactions energy: -767.319
where: short stacking energy: -322.453
Base-Backbone interact. energy: -1.600
local terms energy: -321.788170
where:
bonds (distance) C4'-P energy: -50.293
bonds (distance) P-C4' energy: -62.319
flat angles C4'-P-C4' energy: -68.524
flat angles P-C4'-P energy: -46.239
tors. eta vs tors. theta energy: -94.413
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -996.912203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.912203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.520697 (E_RNA)
where:
Base-Base interactions energy: -707.334
where: short stacking energy: -282.420
Base-Backbone interact. energy: 2.925
local terms energy: -293.111613
where:
bonds (distance) C4'-P energy: -59.073
bonds (distance) P-C4' energy: -65.930
flat angles C4'-P-C4' energy: -59.009
flat angles P-C4'-P energy: -43.808
tors. eta vs tors. theta energy: -65.292
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -931.167783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.167783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.556144 (E_RNA)
where:
Base-Base interactions energy: -648.623
where: short stacking energy: -272.710
Base-Backbone interact. energy: 1.043
local terms energy: -283.975701
where:
bonds (distance) C4'-P energy: -56.920
bonds (distance) P-C4' energy: -52.812
flat angles C4'-P-C4' energy: -63.913
flat angles P-C4'-P energy: -41.972
tors. eta vs tors. theta energy: -68.359
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -862.980648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.980648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.152942 (E_RNA)
where:
Base-Base interactions energy: -613.953
where: short stacking energy: -236.406
Base-Backbone interact. energy: -1.112
local terms energy: -249.088773
where:
bonds (distance) C4'-P energy: -53.229
bonds (distance) P-C4' energy: -47.235
flat angles C4'-P-C4' energy: -65.245
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -59.999
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -862.861434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.861434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.511051 (E_RNA)
where:
Base-Base interactions energy: -594.166
where: short stacking energy: -250.151
Base-Backbone interact. energy: 2.037
local terms energy: -272.381848
where:
bonds (distance) C4'-P energy: -52.808
bonds (distance) P-C4' energy: -50.937
flat angles C4'-P-C4' energy: -59.043
flat angles P-C4'-P energy: -39.531
tors. eta vs tors. theta energy: -70.062
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: 10, replica: 6
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -860.922588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.922588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.547321 (E_RNA)
where:
Base-Base interactions energy: -590.369
where: short stacking energy: -246.166
Base-Backbone interact. energy: -0.327
local terms energy: -271.851465
where:
bonds (distance) C4'-P energy: -53.547
bonds (distance) P-C4' energy: -65.794
flat angles C4'-P-C4' energy: -46.571
flat angles P-C4'-P energy: -36.457
tors. eta vs tors. theta energy: -69.482
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1252.922949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.922949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.370892 (E_RNA)
where:
Base-Base interactions energy: -870.745
where: short stacking energy: -369.203
Base-Backbone interact. energy: -1.065
local terms energy: -381.560629
where:
bonds (distance) C4'-P energy: -68.070
bonds (distance) P-C4' energy: -64.397
flat angles C4'-P-C4' energy: -85.265
flat angles P-C4'-P energy: -57.562
tors. eta vs tors. theta energy: -106.267
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1183.817988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.817988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.363998 (E_RNA)
where:
Base-Base interactions energy: -845.943
where: short stacking energy: -339.506
Base-Backbone interact. energy: -1.823
local terms energy: -336.618277
where:
bonds (distance) C4'-P energy: -57.612
bonds (distance) P-C4' energy: -64.440
flat angles C4'-P-C4' energy: -68.608
flat angles P-C4'-P energy: -51.792
tors. eta vs tors. theta energy: -94.167
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1156.766057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.766057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.950537 (E_RNA)
where:
Base-Base interactions energy: -813.884
where: short stacking energy: -325.586
Base-Backbone interact. energy: -1.341
local terms energy: -342.725238
where:
bonds (distance) C4'-P energy: -59.410
bonds (distance) P-C4' energy: -60.989
flat angles C4'-P-C4' energy: -80.842
flat angles P-C4'-P energy: -48.109
tors. eta vs tors. theta energy: -93.376
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1136.075621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.075621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.599372 (E_RNA)
where:
Base-Base interactions energy: -804.336
where: short stacking energy: -327.508
Base-Backbone interact. energy: -3.071
local terms energy: -329.191795
where:
bonds (distance) C4'-P energy: -66.844
bonds (distance) P-C4' energy: -67.985
flat angles C4'-P-C4' energy: -68.343
flat angles P-C4'-P energy: -40.582
tors. eta vs tors. theta energy: -85.439
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -1088.192503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.192503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.705733 (E_RNA)
where:
Base-Base interactions energy: -764.495
where: short stacking energy: -320.064
Base-Backbone interact. energy: -0.311
local terms energy: -323.899800
where:
bonds (distance) C4'-P energy: -52.610
bonds (distance) P-C4' energy: -58.537
flat angles C4'-P-C4' energy: -72.018
flat angles P-C4'-P energy: -48.119
tors. eta vs tors. theta energy: -92.615
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -1035.373014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.373014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.013867 (E_RNA)
where:
Base-Base interactions energy: -722.414
where: short stacking energy: -299.590
Base-Backbone interact. energy: -1.764
local terms energy: -311.835827
where:
bonds (distance) C4'-P energy: -64.656
bonds (distance) P-C4' energy: -56.332
flat angles C4'-P-C4' energy: -64.183
flat angles P-C4'-P energy: -46.951
tors. eta vs tors. theta energy: -79.714
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -932.943130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.943130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.233598 (E_RNA)
where:
Base-Base interactions energy: -629.091
where: short stacking energy: -267.145
Base-Backbone interact. energy: -2.571
local terms energy: -301.571958
where:
bonds (distance) C4'-P energy: -62.145
bonds (distance) P-C4' energy: -59.611
flat angles C4'-P-C4' energy: -58.511
flat angles P-C4'-P energy: -51.287
tors. eta vs tors. theta energy: -70.017
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -880.721978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.721978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.203538 (E_RNA)
where:
Base-Base interactions energy: -586.997
where: short stacking energy: -252.558
Base-Backbone interact. energy: -1.823
local terms energy: -293.383237
where:
bonds (distance) C4'-P energy: -61.002
bonds (distance) P-C4' energy: -61.391
flat angles C4'-P-C4' energy: -70.391
flat angles P-C4'-P energy: -40.462
tors. eta vs tors. theta energy: -60.138
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: 9, replica: 3
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -859.392742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.392742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.765871 (E_RNA)
where:
Base-Base interactions energy: -596.419
where: short stacking energy: -241.096
Base-Backbone interact. energy: -0.958
local terms energy: -263.389618
where:
bonds (distance) C4'-P energy: -36.688
bonds (distance) P-C4' energy: -51.545
flat angles C4'-P-C4' energy: -68.341
flat angles P-C4'-P energy: -43.377
tors. eta vs tors. theta energy: -63.439
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -837.243404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.243404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.124807 (E_RNA)
where:
Base-Base interactions energy: -603.092
where: short stacking energy: -253.693
Base-Backbone interact. energy: 5.139
local terms energy: -240.171460
where:
bonds (distance) C4'-P energy: -41.913
bonds (distance) P-C4' energy: -63.048
flat angles C4'-P-C4' energy: -62.802
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -52.161
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1230.446556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.446556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.822304 (E_RNA)
where:
Base-Base interactions energy: -858.779
where: short stacking energy: -357.981
Base-Backbone interact. energy: -1.003
local terms energy: -371.039915
where:
bonds (distance) C4'-P energy: -62.735
bonds (distance) P-C4' energy: -75.056
flat angles C4'-P-C4' energy: -72.625
flat angles P-C4'-P energy: -61.719
tors. eta vs tors. theta energy: -98.905
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1161.947540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.947540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.641875 (E_RNA)
where:
Base-Base interactions energy: -823.846
where: short stacking energy: -331.073
Base-Backbone interact. energy: 4.053
local terms energy: -342.849055
where:
bonds (distance) C4'-P energy: -65.100
bonds (distance) P-C4' energy: -59.955
flat angles C4'-P-C4' energy: -79.368
flat angles P-C4'-P energy: -50.435
tors. eta vs tors. theta energy: -87.990
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1165.638673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.638673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.485804 (E_RNA)
where:
Base-Base interactions energy: -821.259
where: short stacking energy: -321.665
Base-Backbone interact. energy: 0.312
local terms energy: -347.538866
where:
bonds (distance) C4'-P energy: -60.322
bonds (distance) P-C4' energy: -67.577
flat angles C4'-P-C4' energy: -76.127
flat angles P-C4'-P energy: -49.762
tors. eta vs tors. theta energy: -93.752
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1135.311690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.311690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.920743 (E_RNA)
where:
Base-Base interactions energy: -810.804
where: short stacking energy: -321.542
Base-Backbone interact. energy: -4.202
local terms energy: -320.914928
where:
bonds (distance) C4'-P energy: -53.910
bonds (distance) P-C4' energy: -60.757
flat angles C4'-P-C4' energy: -70.973
flat angles P-C4'-P energy: -46.930
tors. eta vs tors. theta energy: -88.345
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -1045.965357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.965357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.829402 (E_RNA)
where:
Base-Base interactions energy: -724.250
where: short stacking energy: -292.074
Base-Backbone interact. energy: -0.448
local terms energy: -322.131420
where:
bonds (distance) C4'-P energy: -61.508
bonds (distance) P-C4' energy: -61.999
flat angles C4'-P-C4' energy: -74.373
flat angles P-C4'-P energy: -53.406
tors. eta vs tors. theta energy: -70.845
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -1050.877568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.877568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.543507 (E_RNA)
where:
Base-Base interactions energy: -737.873
where: short stacking energy: -299.973
Base-Backbone interact. energy: -0.744
local terms energy: -312.926522
where:
bonds (distance) C4'-P energy: -62.371
bonds (distance) P-C4' energy: -71.657
flat angles C4'-P-C4' energy: -62.660
flat angles P-C4'-P energy: -38.186
tors. eta vs tors. theta energy: -78.052
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -923.246185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.246185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.945883 (E_RNA)
where:
Base-Base interactions energy: -643.351
where: short stacking energy: -259.548
Base-Backbone interact. energy: -0.429
local terms energy: -280.166113
where:
bonds (distance) C4'-P energy: -48.518
bonds (distance) P-C4' energy: -64.244
flat angles C4'-P-C4' energy: -61.830
flat angles P-C4'-P energy: -38.627
tors. eta vs tors. theta energy: -66.946
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -869.307148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.307148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.069393 (E_RNA)
where:
Base-Base interactions energy: -582.537
where: short stacking energy: -243.037
Base-Backbone interact. energy: 1.556
local terms energy: -293.088314
where:
bonds (distance) C4'-P energy: -59.380
bonds (distance) P-C4' energy: -52.450
flat angles C4'-P-C4' energy: -64.719
flat angles P-C4'-P energy: -50.730
tors. eta vs tors. theta energy: -65.809
Dist. restrs. and SS energy: 4.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -876.049577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.049577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.714870 (E_RNA)
where:
Base-Base interactions energy: -591.682
where: short stacking energy: -241.863
Base-Backbone interact. energy: -1.778
local terms energy: -283.254617
where:
bonds (distance) C4'-P energy: -52.065
bonds (distance) P-C4' energy: -70.474
flat angles C4'-P-C4' energy: -61.625
flat angles P-C4'-P energy: -38.866
tors. eta vs tors. theta energy: -60.225
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -802.503872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.503872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.150334 (E_RNA)
where:
Base-Base interactions energy: -523.745
where: short stacking energy: -199.771
Base-Backbone interact. energy: -2.471
local terms energy: -280.934756
where:
bonds (distance) C4'-P energy: -55.011
bonds (distance) P-C4' energy: -70.945
flat angles C4'-P-C4' energy: -60.974
flat angles P-C4'-P energy: -47.089
tors. eta vs tors. theta energy: -46.915
Dist. restrs. and SS energy: 4.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1227.084373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.084373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.417524 (E_RNA)
where:
Base-Base interactions energy: -867.379
where: short stacking energy: -353.502
Base-Backbone interact. energy: -1.312
local terms energy: -358.726573
where:
bonds (distance) C4'-P energy: -65.801
bonds (distance) P-C4' energy: -59.988
flat angles C4'-P-C4' energy: -80.376
flat angles P-C4'-P energy: -56.053
tors. eta vs tors. theta energy: -96.509
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1216.114963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.114963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.635405 (E_RNA)
where:
Base-Base interactions energy: -853.828
where: short stacking energy: -354.407
Base-Backbone interact. energy: -0.828
local terms energy: -361.979723
where:
bonds (distance) C4'-P energy: -71.461
bonds (distance) P-C4' energy: -59.513
flat angles C4'-P-C4' energy: -77.865
flat angles P-C4'-P energy: -52.256
tors. eta vs tors. theta energy: -100.884
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1124.981682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.981682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.530040 (E_RNA)
where:
Base-Base interactions energy: -786.439
where: short stacking energy: -313.031
Base-Backbone interact. energy: 0.433
local terms energy: -339.524644
where:
bonds (distance) C4'-P energy: -58.494
bonds (distance) P-C4' energy: -62.837
flat angles C4'-P-C4' energy: -77.165
flat angles P-C4'-P energy: -51.386
tors. eta vs tors. theta energy: -89.642
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1153.257996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.257996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.536639 (E_RNA)
where:
Base-Base interactions energy: -838.992
where: short stacking energy: -344.126
Base-Backbone interact. energy: -1.225
local terms energy: -313.319728
where:
bonds (distance) C4'-P energy: -43.253
bonds (distance) P-C4' energy: -54.424
flat angles C4'-P-C4' energy: -72.720
flat angles P-C4'-P energy: -53.956
tors. eta vs tors. theta energy: -88.968
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -1060.594254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.594254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.365194 (E_RNA)
where:
Base-Base interactions energy: -742.542
where: short stacking energy: -315.945
Base-Backbone interact. energy: -1.393
local terms energy: -317.430334
where:
bonds (distance) C4'-P energy: -59.268
bonds (distance) P-C4' energy: -66.835
flat angles C4'-P-C4' energy: -66.166
flat angles P-C4'-P energy: -41.869
tors. eta vs tors. theta energy: -83.292
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -1023.342063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.342063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.089825 (E_RNA)
where:
Base-Base interactions energy: -709.953
where: short stacking energy: -294.328
Base-Backbone interact. energy: -0.496
local terms energy: -313.817033
where:
bonds (distance) C4'-P energy: -63.138
bonds (distance) P-C4' energy: -57.225
flat angles C4'-P-C4' energy: -73.408
flat angles P-C4'-P energy: -42.518
tors. eta vs tors. theta energy: -77.528
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -931.700309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.700309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.692795 (E_RNA)
where:
Base-Base interactions energy: -636.132
where: short stacking energy: -264.869
Base-Backbone interact. energy: -0.992
local terms energy: -295.568826
where:
bonds (distance) C4'-P energy: -56.693
bonds (distance) P-C4' energy: -65.509
flat angles C4'-P-C4' energy: -62.492
flat angles P-C4'-P energy: -40.449
tors. eta vs tors. theta energy: -70.426
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -898.055279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.055279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.500244 (E_RNA)
where:
Base-Base interactions energy: -624.616
where: short stacking energy: -269.147
Base-Backbone interact. energy: -1.286
local terms energy: -274.597513
where:
bonds (distance) C4'-P energy: -46.802
bonds (distance) P-C4' energy: -56.427
flat angles C4'-P-C4' energy: -63.015
flat angles P-C4'-P energy: -44.032
tors. eta vs tors. theta energy: -64.322
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: 9, replica: 5
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -837.072330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.072330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.128225 (E_RNA)
where:
Base-Base interactions energy: -578.774
where: short stacking energy: -233.064
Base-Backbone interact. energy: 1.993
local terms energy: -261.347562
where:
bonds (distance) C4'-P energy: -56.203
bonds (distance) P-C4' energy: -50.041
flat angles C4'-P-C4' energy: -61.516
flat angles P-C4'-P energy: -43.782
tors. eta vs tors. theta energy: -49.807
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -785.783548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.783548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.455461 (E_RNA)
where:
Base-Base interactions energy: -538.896
where: short stacking energy: -198.164
Base-Backbone interact. energy: -0.688
local terms energy: -251.871747
where:
bonds (distance) C4'-P energy: -56.898
bonds (distance) P-C4' energy: -72.686
flat angles C4'-P-C4' energy: -49.210
flat angles P-C4'-P energy: -31.402
tors. eta vs tors. theta energy: -41.675
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: 1, replica: 7
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1229.051002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.051002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.219397 (E_RNA)
where:
Base-Base interactions energy: -870.352
where: short stacking energy: -351.863
Base-Backbone interact. energy: -2.467
local terms energy: -356.400475
where:
bonds (distance) C4'-P energy: -66.290
bonds (distance) P-C4' energy: -60.298
flat angles C4'-P-C4' energy: -81.381
flat angles P-C4'-P energy: -50.732
tors. eta vs tors. theta energy: -97.699
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1213.804785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.804785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.054051 (E_RNA)
where:
Base-Base interactions energy: -851.513
where: short stacking energy: -341.986
Base-Backbone interact. energy: -1.372
local terms energy: -361.567973
where:
bonds (distance) C4'-P energy: -60.171
bonds (distance) P-C4' energy: -72.579
flat angles C4'-P-C4' energy: -74.335
flat angles P-C4'-P energy: -57.806
tors. eta vs tors. theta energy: -96.677
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1142.116892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.116892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.416561 (E_RNA)
where:
Base-Base interactions energy: -802.005
where: short stacking energy: -347.183
Base-Backbone interact. energy: -0.928
local terms energy: -339.483831
where:
bonds (distance) C4'-P energy: -61.073
bonds (distance) P-C4' energy: -48.357
flat angles C4'-P-C4' energy: -73.580
flat angles P-C4'-P energy: -53.777
tors. eta vs tors. theta energy: -102.697
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1124.733314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.733314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.563216 (E_RNA)
where:
Base-Base interactions energy: -813.408
where: short stacking energy: -332.439
Base-Backbone interact. energy: 5.890
local terms energy: -318.045751
where:
bonds (distance) C4'-P energy: -57.080
bonds (distance) P-C4' energy: -59.691
flat angles C4'-P-C4' energy: -69.721
flat angles P-C4'-P energy: -43.817
tors. eta vs tors. theta energy: -87.738
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -1021.845741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.845741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.408592 (E_RNA)
where:
Base-Base interactions energy: -724.052
where: short stacking energy: -281.651
Base-Backbone interact. energy: -0.589
local terms energy: -297.768094
where:
bonds (distance) C4'-P energy: -51.308
bonds (distance) P-C4' energy: -64.655
flat angles C4'-P-C4' energy: -64.377
flat angles P-C4'-P energy: -42.706
tors. eta vs tors. theta energy: -74.722
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -1046.624175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.624175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.025724 (E_RNA)
where:
Base-Base interactions energy: -741.650
where: short stacking energy: -288.789
Base-Backbone interact. energy: -1.073
local terms energy: -304.302414
where:
bonds (distance) C4'-P energy: -47.123
bonds (distance) P-C4' energy: -58.774
flat angles C4'-P-C4' energy: -67.349
flat angles P-C4'-P energy: -52.246
tors. eta vs tors. theta energy: -78.811
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -935.286554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.286554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.310334 (E_RNA)
where:
Base-Base interactions energy: -644.240
where: short stacking energy: -273.025
Base-Backbone interact. energy: -0.581
local terms energy: -291.490081
where:
bonds (distance) C4'-P energy: -58.195
bonds (distance) P-C4' energy: -64.953
flat angles C4'-P-C4' energy: -65.369
flat angles P-C4'-P energy: -40.017
tors. eta vs tors. theta energy: -62.955
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -900.409964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.409964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.749797 (E_RNA)
where:
Base-Base interactions energy: -616.796
where: short stacking energy: -265.264
Base-Backbone interact. energy: 4.518
local terms energy: -289.471311
where:
bonds (distance) C4'-P energy: -57.576
bonds (distance) P-C4' energy: -57.434
flat angles C4'-P-C4' energy: -70.526
flat angles P-C4'-P energy: -37.582
tors. eta vs tors. theta energy: -66.353
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -830.424810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.424810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.026438 (E_RNA)
where:
Base-Base interactions energy: -564.218
where: short stacking energy: -239.062
Base-Backbone interact. energy: -2.037
local terms energy: -265.771734
where:
bonds (distance) C4'-P energy: -59.024
bonds (distance) P-C4' energy: -60.230
flat angles C4'-P-C4' energy: -42.755
flat angles P-C4'-P energy: -42.255
tors. eta vs tors. theta energy: -61.508
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: 10, replica: 5
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -807.149913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.149913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.667454 (E_RNA)
where:
Base-Base interactions energy: -564.870
where: short stacking energy: -228.336
Base-Backbone interact. energy: -1.311
local terms energy: -242.486242
where:
bonds (distance) C4'-P energy: -58.333
bonds (distance) P-C4' energy: -44.717
flat angles C4'-P-C4' energy: -57.715
flat angles P-C4'-P energy: -31.104
tors. eta vs tors. theta energy: -50.617
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: 1, replica: 7
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1227.047925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.047925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.465684 (E_RNA)
where:
Base-Base interactions energy: -875.697
where: short stacking energy: -360.277
Base-Backbone interact. energy: -0.317
local terms energy: -351.451278
where:
bonds (distance) C4'-P energy: -69.975
bonds (distance) P-C4' energy: -62.600
flat angles C4'-P-C4' energy: -72.369
flat angles P-C4'-P energy: -51.961
tors. eta vs tors. theta energy: -94.546
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1208.171605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.171605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.707483 (E_RNA)
where:
Base-Base interactions energy: -872.006
where: short stacking energy: -344.445
Base-Backbone interact. energy: 0.057
local terms energy: -336.758877
where:
bonds (distance) C4'-P energy: -55.392
bonds (distance) P-C4' energy: -63.283
flat angles C4'-P-C4' energy: -70.661
flat angles P-C4'-P energy: -57.582
tors. eta vs tors. theta energy: -89.841
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1148.367346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.367346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.620740 (E_RNA)
where:
Base-Base interactions energy: -820.150
where: short stacking energy: -343.168
Base-Backbone interact. energy: -0.581
local terms energy: -327.890151
where:
bonds (distance) C4'-P energy: -61.443
bonds (distance) P-C4' energy: -56.812
flat angles C4'-P-C4' energy: -74.845
flat angles P-C4'-P energy: -43.636
tors. eta vs tors. theta energy: -91.154
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1112.256293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.256293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.721133 (E_RNA)
where:
Base-Base interactions energy: -798.148
where: short stacking energy: -312.463
Base-Backbone interact. energy: -1.622
local terms energy: -312.951009
where:
bonds (distance) C4'-P energy: -57.393
bonds (distance) P-C4' energy: -62.691
flat angles C4'-P-C4' energy: -64.921
flat angles P-C4'-P energy: -49.213
tors. eta vs tors. theta energy: -78.733
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -1057.327234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.327234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.531651 (E_RNA)
where:
Base-Base interactions energy: -720.036
where: short stacking energy: -305.314
Base-Backbone interact. energy: -0.529
local terms energy: -337.966520
where:
bonds (distance) C4'-P energy: -65.278
bonds (distance) P-C4' energy: -70.260
flat angles C4'-P-C4' energy: -70.322
flat angles P-C4'-P energy: -46.445
tors. eta vs tors. theta energy: -85.661
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -1016.137135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.137135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.140611 (E_RNA)
where:
Base-Base interactions energy: -702.678
where: short stacking energy: -272.535
Base-Backbone interact. energy: -1.426
local terms energy: -313.036308
where:
bonds (distance) C4'-P energy: -57.796
bonds (distance) P-C4' energy: -71.670
flat angles C4'-P-C4' energy: -64.340
flat angles P-C4'-P energy: -48.326
tors. eta vs tors. theta energy: -70.905
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -914.341066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.341066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.480121 (E_RNA)
where:
Base-Base interactions energy: -625.695
where: short stacking energy: -271.104
Base-Backbone interact. energy: 0.065
local terms energy: -290.850297
where:
bonds (distance) C4'-P energy: -57.002
bonds (distance) P-C4' energy: -57.324
flat angles C4'-P-C4' energy: -60.431
flat angles P-C4'-P energy: -45.502
tors. eta vs tors. theta energy: -70.590
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: 8, replica: 3
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -872.626905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.626905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.957870 (E_RNA)
where:
Base-Base interactions energy: -603.392
where: short stacking energy: -248.868
Base-Backbone interact. energy: 2.409
local terms energy: -275.975094
where:
bonds (distance) C4'-P energy: -63.203
bonds (distance) P-C4' energy: -64.193
flat angles C4'-P-C4' energy: -57.655
flat angles P-C4'-P energy: -27.247
tors. eta vs tors. theta energy: -63.676
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: 9, replica: 6
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -891.751823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.751823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.719628 (E_RNA)
where:
Base-Base interactions energy: -608.036
where: short stacking energy: -239.288
Base-Backbone interact. energy: -1.364
local terms energy: -283.320509
where:
bonds (distance) C4'-P energy: -53.344
bonds (distance) P-C4' energy: -69.000
flat angles C4'-P-C4' energy: -58.377
flat angles P-C4'-P energy: -42.339
tors. eta vs tors. theta energy: -60.260
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -757.159309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.159309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.270476 (E_RNA)
where:
Base-Base interactions energy: -535.998
where: short stacking energy: -237.326
Base-Backbone interact. energy: -0.546
local terms energy: -225.726605
where:
bonds (distance) C4'-P energy: -50.328
bonds (distance) P-C4' energy: -32.614
flat angles C4'-P-C4' energy: -56.707
flat angles P-C4'-P energy: -40.270
tors. eta vs tors. theta energy: -45.808
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: 1, replica: 7
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1212.901743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.901743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.289565 (E_RNA)
where:
Base-Base interactions energy: -844.875
where: short stacking energy: -347.900
Base-Backbone interact. energy: -0.774
local terms energy: -367.640522
where:
bonds (distance) C4'-P energy: -62.833
bonds (distance) P-C4' energy: -74.939
flat angles C4'-P-C4' energy: -76.201
flat angles P-C4'-P energy: -54.445
tors. eta vs tors. theta energy: -99.222
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1209.052538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.052538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.518078 (E_RNA)
where:
Base-Base interactions energy: -850.596
where: short stacking energy: -348.060
Base-Backbone interact. energy: 1.499
local terms energy: -360.420871
where:
bonds (distance) C4'-P energy: -63.871
bonds (distance) P-C4' energy: -70.432
flat angles C4'-P-C4' energy: -79.448
flat angles P-C4'-P energy: -45.527
tors. eta vs tors. theta energy: -101.143
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1156.797198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.797198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.133656 (E_RNA)
where:
Base-Base interactions energy: -806.615
where: short stacking energy: -336.058
Base-Backbone interact. energy: -1.889
local terms energy: -348.629527
where:
bonds (distance) C4'-P energy: -63.585
bonds (distance) P-C4' energy: -64.626
flat angles C4'-P-C4' energy: -80.119
flat angles P-C4'-P energy: -48.558
tors. eta vs tors. theta energy: -91.741
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1117.339974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.339974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.363002 (E_RNA)
where:
Base-Base interactions energy: -769.955
where: short stacking energy: -307.169
Base-Backbone interact. energy: -2.107
local terms energy: -346.329357
where:
bonds (distance) C4'-P energy: -62.346
bonds (distance) P-C4' energy: -73.422
flat angles C4'-P-C4' energy: -72.795
flat angles P-C4'-P energy: -55.205
tors. eta vs tors. theta energy: -82.561
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -1052.241791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.241791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.484715 (E_RNA)
where:
Base-Base interactions energy: -734.316
where: short stacking energy: -316.758
Base-Backbone interact. energy: -0.989
local terms energy: -318.179994
where:
bonds (distance) C4'-P energy: -69.737
bonds (distance) P-C4' energy: -57.329
flat angles C4'-P-C4' energy: -66.252
flat angles P-C4'-P energy: -47.184
tors. eta vs tors. theta energy: -77.678
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -1022.809226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.809226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.552283 (E_RNA)
where:
Base-Base interactions energy: -708.878
where: short stacking energy: -307.523
Base-Backbone interact. energy: -0.339
local terms energy: -314.335473
where:
bonds (distance) C4'-P energy: -60.796
bonds (distance) P-C4' energy: -53.160
flat angles C4'-P-C4' energy: -71.328
flat angles P-C4'-P energy: -47.995
tors. eta vs tors. theta energy: -81.056
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -913.811643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.811643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.732678 (E_RNA)
where:
Base-Base interactions energy: -629.184
where: short stacking energy: -253.023
Base-Backbone interact. energy: 0.218
local terms energy: -285.767284
where:
bonds (distance) C4'-P energy: -51.112
bonds (distance) P-C4' energy: -58.115
flat angles C4'-P-C4' energy: -68.139
flat angles P-C4'-P energy: -53.700
tors. eta vs tors. theta energy: -54.701
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: 8, replica: 3
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -883.204268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.204268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.641346 (E_RNA)
where:
Base-Base interactions energy: -607.554
where: short stacking energy: -247.305
Base-Backbone interact. energy: 2.992
local terms energy: -279.476734
where:
bonds (distance) C4'-P energy: -54.229
bonds (distance) P-C4' energy: -48.936
flat angles C4'-P-C4' energy: -70.714
flat angles P-C4'-P energy: -42.138
tors. eta vs tors. theta energy: -63.459
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -823.390601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.390601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.820692 (E_RNA)
where:
Base-Base interactions energy: -574.628
where: short stacking energy: -221.320
Base-Backbone interact. energy: -3.293
local terms energy: -248.898802
where:
bonds (distance) C4'-P energy: -46.191
bonds (distance) P-C4' energy: -59.465
flat angles C4'-P-C4' energy: -64.477
flat angles P-C4'-P energy: -30.906
tors. eta vs tors. theta energy: -47.860
Dist. restrs. and SS energy: 3.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -849.031394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.031394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.661458 (E_RNA)
where:
Base-Base interactions energy: -602.766
where: short stacking energy: -247.846
Base-Backbone interact. energy: -0.586
local terms energy: -246.309917
where:
bonds (distance) C4'-P energy: -49.808
bonds (distance) P-C4' energy: -49.853
flat angles C4'-P-C4' energy: -63.006
flat angles P-C4'-P energy: -34.831
tors. eta vs tors. theta energy: -48.811
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1212.720352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.720352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.098506 (E_RNA)
where:
Base-Base interactions energy: -862.517
where: short stacking energy: -345.552
Base-Backbone interact. energy: -0.883
local terms energy: -350.698278
where:
bonds (distance) C4'-P energy: -66.556
bonds (distance) P-C4' energy: -67.073
flat angles C4'-P-C4' energy: -68.125
flat angles P-C4'-P energy: -53.031
tors. eta vs tors. theta energy: -95.912
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: 9
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1229.235391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.235391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.862328 (E_RNA)
where:
Base-Base interactions energy: -873.125
where: short stacking energy: -360.796
Base-Backbone interact. energy: 1.010
local terms energy: -357.747849
where:
bonds (distance) C4'-P energy: -59.377
bonds (distance) P-C4' energy: -62.666
flat angles C4'-P-C4' energy: -82.201
flat angles P-C4'-P energy: -53.561
tors. eta vs tors. theta energy: -99.943
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1169.677207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.677207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.740652 (E_RNA)
where:
Base-Base interactions energy: -809.919
where: short stacking energy: -336.264
Base-Backbone interact. energy: -1.276
local terms energy: -359.545259
where:
bonds (distance) C4'-P energy: -62.927
bonds (distance) P-C4' energy: -66.930
flat angles C4'-P-C4' energy: -72.776
flat angles P-C4'-P energy: -57.354
tors. eta vs tors. theta energy: -99.558
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1142.391216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.391216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.028431 (E_RNA)
where:
Base-Base interactions energy: -800.267
where: short stacking energy: -321.998
Base-Backbone interact. energy: -0.533
local terms energy: -342.707207
where:
bonds (distance) C4'-P energy: -64.165
bonds (distance) P-C4' energy: -60.693
flat angles C4'-P-C4' energy: -73.207
flat angles P-C4'-P energy: -53.238
tors. eta vs tors. theta energy: -91.405
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -1065.778640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.778640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.083273 (E_RNA)
where:
Base-Base interactions energy: -734.192
where: short stacking energy: -301.961
Base-Backbone interact. energy: -0.494
local terms energy: -332.397101
where:
bonds (distance) C4'-P energy: -60.941
bonds (distance) P-C4' energy: -62.651
flat angles C4'-P-C4' energy: -73.564
flat angles P-C4'-P energy: -49.400
tors. eta vs tors. theta energy: -85.841
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -993.962794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.962794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.727334 (E_RNA)
where:
Base-Base interactions energy: -683.259
where: short stacking energy: -283.640
Base-Backbone interact. energy: -1.450
local terms energy: -310.018080
where:
bonds (distance) C4'-P energy: -57.440
bonds (distance) P-C4' energy: -60.688
flat angles C4'-P-C4' energy: -72.789
flat angles P-C4'-P energy: -52.024
tors. eta vs tors. theta energy: -67.077
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -918.971247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.971247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.532357 (E_RNA)
where:
Base-Base interactions energy: -614.520
where: short stacking energy: -256.966
Base-Backbone interact. energy: -2.167
local terms energy: -304.816203
where:
bonds (distance) C4'-P energy: -60.145
bonds (distance) P-C4' energy: -62.991
flat angles C4'-P-C4' energy: -66.856
flat angles P-C4'-P energy: -41.735
tors. eta vs tors. theta energy: -73.090
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -862.826007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.826007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.957070 (E_RNA)
where:
Base-Base interactions energy: -576.482
where: short stacking energy: -235.205
Base-Backbone interact. energy: -0.722
local terms energy: -286.752821
where:
bonds (distance) C4'-P energy: -62.643
bonds (distance) P-C4' energy: -58.096
flat angles C4'-P-C4' energy: -72.896
flat angles P-C4'-P energy: -40.708
tors. eta vs tors. theta energy: -52.410
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -831.653645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.653645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.897798 (E_RNA)
where:
Base-Base interactions energy: -576.955
where: short stacking energy: -233.825
Base-Backbone interact. energy: -0.870
local terms energy: -257.072580
where:
bonds (distance) C4'-P energy: -62.051
bonds (distance) P-C4' energy: -55.107
flat angles C4'-P-C4' energy: -49.744
flat angles P-C4'-P energy: -38.923
tors. eta vs tors. theta energy: -51.248
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -846.536384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.536384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.087341 (E_RNA)
where:
Base-Base interactions energy: -592.417
where: short stacking energy: -233.590
Base-Backbone interact. energy: -0.028
local terms energy: -254.641936
where:
bonds (distance) C4'-P energy: -56.889
bonds (distance) P-C4' energy: -53.865
flat angles C4'-P-C4' energy: -61.792
flat angles P-C4'-P energy: -29.801
tors. eta vs tors. theta energy: -52.296
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1250.592418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.592418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.879242 (E_RNA)
where:
Base-Base interactions energy: -872.539
where: short stacking energy: -356.085
Base-Backbone interact. energy: -2.382
local terms energy: -375.958998
where:
bonds (distance) C4'-P energy: -61.187
bonds (distance) P-C4' energy: -66.815
flat angles C4'-P-C4' energy: -85.147
flat angles P-C4'-P energy: -58.711
tors. eta vs tors. theta energy: -104.099
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1198.124882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.124882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.878407 (E_RNA)
where:
Base-Base interactions energy: -847.670
where: short stacking energy: -361.049
Base-Backbone interact. energy: -2.120
local terms energy: -350.088355
where:
bonds (distance) C4'-P energy: -63.123
bonds (distance) P-C4' energy: -77.370
flat angles C4'-P-C4' energy: -68.330
flat angles P-C4'-P energy: -41.499
tors. eta vs tors. theta energy: -99.766
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: 3, replica: 10
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1151.396385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.396385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.020198 (E_RNA)
where:
Base-Base interactions energy: -792.215
where: short stacking energy: -326.850
Base-Backbone interact. energy: 3.228
local terms energy: -363.033708
where:
bonds (distance) C4'-P energy: -67.471
bonds (distance) P-C4' energy: -73.139
flat angles C4'-P-C4' energy: -82.432
flat angles P-C4'-P energy: -51.834
tors. eta vs tors. theta energy: -88.159
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1121.650270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.650270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.511629 (E_RNA)
where:
Base-Base interactions energy: -792.258
where: short stacking energy: -314.535
Base-Backbone interact. energy: -1.665
local terms energy: -328.588380
where:
bonds (distance) C4'-P energy: -58.168
bonds (distance) P-C4' energy: -70.053
flat angles C4'-P-C4' energy: -79.563
flat angles P-C4'-P energy: -42.991
tors. eta vs tors. theta energy: -77.814
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1072.128367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.128367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.869091 (E_RNA)
where:
Base-Base interactions energy: -740.449
where: short stacking energy: -293.777
Base-Backbone interact. energy: -0.405
local terms energy: -332.015899
where:
bonds (distance) C4'-P energy: -60.076
bonds (distance) P-C4' energy: -65.377
flat angles C4'-P-C4' energy: -72.461
flat angles P-C4'-P energy: -54.947
tors. eta vs tors. theta energy: -79.154
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -988.048632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.048632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.358760 (E_RNA)
where:
Base-Base interactions energy: -690.412
where: short stacking energy: -279.454
Base-Backbone interact. energy: 0.359
local terms energy: -299.305765
where:
bonds (distance) C4'-P energy: -61.442
bonds (distance) P-C4' energy: -60.916
flat angles C4'-P-C4' energy: -68.694
flat angles P-C4'-P energy: -41.755
tors. eta vs tors. theta energy: -66.499
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -944.521836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.521836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.806013 (E_RNA)
where:
Base-Base interactions energy: -650.139
where: short stacking energy: -253.796
Base-Backbone interact. energy: 0.202
local terms energy: -295.868765
where:
bonds (distance) C4'-P energy: -46.904
bonds (distance) P-C4' energy: -59.957
flat angles C4'-P-C4' energy: -76.575
flat angles P-C4'-P energy: -47.961
tors. eta vs tors. theta energy: -64.471
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -855.557489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.557489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.516785 (E_RNA)
where:
Base-Base interactions energy: -587.504
where: short stacking energy: -234.726
Base-Backbone interact. energy: -0.660
local terms energy: -268.352986
where:
bonds (distance) C4'-P energy: -56.855
bonds (distance) P-C4' energy: -63.343
flat angles C4'-P-C4' energy: -59.828
flat angles P-C4'-P energy: -29.262
tors. eta vs tors. theta energy: -59.065
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -866.079889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.079889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.778220 (E_RNA)
where:
Base-Base interactions energy: -594.373
where: short stacking energy: -247.747
Base-Backbone interact. energy: -2.973
local terms energy: -269.775702
where:
bonds (distance) C4'-P energy: -56.894
bonds (distance) P-C4' energy: -58.325
flat angles C4'-P-C4' energy: -61.113
flat angles P-C4'-P energy: -31.967
tors. eta vs tors. theta energy: -61.475
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -788.917346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.917346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.845469 (E_RNA)
where:
Base-Base interactions energy: -532.737
where: short stacking energy: -214.812
Base-Backbone interact. energy: -0.062
local terms energy: -258.046401
where:
bonds (distance) C4'-P energy: -46.095
bonds (distance) P-C4' energy: -71.076
flat angles C4'-P-C4' energy: -53.325
flat angles P-C4'-P energy: -36.904
tors. eta vs tors. theta energy: -50.647
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: 1, replica: 9
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1263.687239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.687239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.165981 (E_RNA)
where:
Base-Base interactions energy: -882.936
where: short stacking energy: -384.343
Base-Backbone interact. energy: -0.858
local terms energy: -380.371601
where:
bonds (distance) C4'-P energy: -58.990
bonds (distance) P-C4' energy: -70.582
flat angles C4'-P-C4' energy: -81.773
flat angles P-C4'-P energy: -56.279
tors. eta vs tors. theta energy: -112.748
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1168.822015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.822015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.907167 (E_RNA)
where:
Base-Base interactions energy: -818.970
where: short stacking energy: -342.402
Base-Backbone interact. energy: -0.673
local terms energy: -349.264795
where:
bonds (distance) C4'-P energy: -66.559
bonds (distance) P-C4' energy: -66.928
flat angles C4'-P-C4' energy: -74.901
flat angles P-C4'-P energy: -47.105
tors. eta vs tors. theta energy: -93.772
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1170.866275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.866275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.533315 (E_RNA)
where:
Base-Base interactions energy: -810.585
where: short stacking energy: -331.138
Base-Backbone interact. energy: -1.439
local terms energy: -359.509196
where:
bonds (distance) C4'-P energy: -66.582
bonds (distance) P-C4' energy: -70.798
flat angles C4'-P-C4' energy: -70.799
flat angles P-C4'-P energy: -56.911
tors. eta vs tors. theta energy: -94.420
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1125.658772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.658772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.576887 (E_RNA)
where:
Base-Base interactions energy: -801.766
where: short stacking energy: -314.260
Base-Backbone interact. energy: -0.125
local terms energy: -325.188223
where:
bonds (distance) C4'-P energy: -61.688
bonds (distance) P-C4' energy: -66.687
flat angles C4'-P-C4' energy: -75.411
flat angles P-C4'-P energy: -49.251
tors. eta vs tors. theta energy: -72.152
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -1090.900719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.900719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.626336 (E_RNA)
where:
Base-Base interactions energy: -756.414
where: short stacking energy: -307.702
Base-Backbone interact. energy: 2.009
local terms energy: -337.221028
where:
bonds (distance) C4'-P energy: -56.745
bonds (distance) P-C4' energy: -64.665
flat angles C4'-P-C4' energy: -81.235
flat angles P-C4'-P energy: -56.733
tors. eta vs tors. theta energy: -77.842
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -995.442640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.442640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.405477 (E_RNA)
where:
Base-Base interactions energy: -701.177
where: short stacking energy: -294.523
Base-Backbone interact. energy: -0.940
local terms energy: -294.288472
where:
bonds (distance) C4'-P energy: -57.036
bonds (distance) P-C4' energy: -56.706
flat angles C4'-P-C4' energy: -63.469
flat angles P-C4'-P energy: -47.010
tors. eta vs tors. theta energy: -70.068
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -926.976388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.976388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.760347 (E_RNA)
where:
Base-Base interactions energy: -642.055
where: short stacking energy: -254.761
Base-Backbone interact. energy: -0.875
local terms energy: -286.632502
where:
bonds (distance) C4'-P energy: -59.449
bonds (distance) P-C4' energy: -55.664
flat angles C4'-P-C4' energy: -58.419
flat angles P-C4'-P energy: -50.934
tors. eta vs tors. theta energy: -62.167
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -937.036089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.036089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.886649 (E_RNA)
where:
Base-Base interactions energy: -658.681
where: short stacking energy: -271.295
Base-Backbone interact. energy: -2.261
local terms energy: -276.945037
where:
bonds (distance) C4'-P energy: -55.080
bonds (distance) P-C4' energy: -43.053
flat angles C4'-P-C4' energy: -65.147
flat angles P-C4'-P energy: -44.542
tors. eta vs tors. theta energy: -69.124
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -827.466092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.466092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.589670 (E_RNA)
where:
Base-Base interactions energy: -578.221
where: short stacking energy: -227.024
Base-Backbone interact. energy: 0.432
local terms energy: -251.800875
where:
bonds (distance) C4'-P energy: -46.477
bonds (distance) P-C4' energy: -63.209
flat angles C4'-P-C4' energy: -57.211
flat angles P-C4'-P energy: -38.105
tors. eta vs tors. theta energy: -46.798
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -789.688460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.688460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.251607 (E_RNA)
where:
Base-Base interactions energy: -553.945
where: short stacking energy: -235.962
Base-Backbone interact. energy: -0.645
local terms energy: -242.661339
where:
bonds (distance) C4'-P energy: -61.305
bonds (distance) P-C4' energy: -47.944
flat angles C4'-P-C4' energy: -51.591
flat angles P-C4'-P energy: -32.097
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 7.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1246.425903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.425903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.955256 (E_RNA)
where:
Base-Base interactions energy: -869.175
where: short stacking energy: -355.910
Base-Backbone interact. energy: -0.949
local terms energy: -376.831371
where:
bonds (distance) C4'-P energy: -74.881
bonds (distance) P-C4' energy: -67.257
flat angles C4'-P-C4' energy: -80.351
flat angles P-C4'-P energy: -58.175
tors. eta vs tors. theta energy: -96.167
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1190.775393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.775393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.108689 (E_RNA)
where:
Base-Base interactions energy: -824.469
where: short stacking energy: -347.790
Base-Backbone interact. energy: 1.199
local terms energy: -367.838373
where:
bonds (distance) C4'-P energy: -66.147
bonds (distance) P-C4' energy: -70.762
flat angles C4'-P-C4' energy: -77.451
flat angles P-C4'-P energy: -54.581
tors. eta vs tors. theta energy: -98.898
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1169.141975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.141975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.369250 (E_RNA)
where:
Base-Base interactions energy: -833.854
where: short stacking energy: -324.104
Base-Backbone interact. energy: -1.470
local terms energy: -335.044875
where:
bonds (distance) C4'-P energy: -62.281
bonds (distance) P-C4' energy: -67.498
flat angles C4'-P-C4' energy: -67.820
flat angles P-C4'-P energy: -40.232
tors. eta vs tors. theta energy: -97.215
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1116.879458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.879458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.735591 (E_RNA)
where:
Base-Base interactions energy: -785.302
where: short stacking energy: -323.461
Base-Backbone interact. energy: -0.965
local terms energy: -331.468309
where:
bonds (distance) C4'-P energy: -61.662
bonds (distance) P-C4' energy: -55.359
flat angles C4'-P-C4' energy: -75.806
flat angles P-C4'-P energy: -58.063
tors. eta vs tors. theta energy: -80.578
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -1040.887524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.887524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.601775 (E_RNA)
where:
Base-Base interactions energy: -725.611
where: short stacking energy: -297.411
Base-Backbone interact. energy: -2.024
local terms energy: -313.967007
where:
bonds (distance) C4'-P energy: -60.221
bonds (distance) P-C4' energy: -61.205
flat angles C4'-P-C4' energy: -73.640
flat angles P-C4'-P energy: -50.749
tors. eta vs tors. theta energy: -68.151
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -1024.456220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.456220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.822006 (E_RNA)
where:
Base-Base interactions energy: -700.210
where: short stacking energy: -293.754
Base-Backbone interact. energy: -0.762
local terms energy: -323.849239
where:
bonds (distance) C4'-P energy: -70.009
bonds (distance) P-C4' energy: -52.925
flat angles C4'-P-C4' energy: -67.199
flat angles P-C4'-P energy: -49.360
tors. eta vs tors. theta energy: -84.357
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -940.363189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.363189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.057541 (E_RNA)
where:
Base-Base interactions energy: -629.947
where: short stacking energy: -272.573
Base-Backbone interact. energy: -0.542
local terms energy: -310.568460
where:
bonds (distance) C4'-P energy: -59.139
bonds (distance) P-C4' energy: -61.577
flat angles C4'-P-C4' energy: -62.566
flat angles P-C4'-P energy: -50.590
tors. eta vs tors. theta energy: -76.697
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -927.492743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.492743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.361961 (E_RNA)
where:
Base-Base interactions energy: -647.665
where: short stacking energy: -269.602
Base-Backbone interact. energy: 0.968
local terms energy: -281.719692
where:
bonds (distance) C4'-P energy: -60.622
bonds (distance) P-C4' energy: -47.985
flat angles C4'-P-C4' energy: -56.555
flat angles P-C4'-P energy: -41.640
tors. eta vs tors. theta energy: -74.917
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -833.589784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.589784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.144409 (E_RNA)
where:
Base-Base interactions energy: -578.019
where: short stacking energy: -222.750
Base-Backbone interact. energy: 5.803
local terms energy: -261.927816
where:
bonds (distance) C4'-P energy: -49.803
bonds (distance) P-C4' energy: -61.128
flat angles C4'-P-C4' energy: -60.303
flat angles P-C4'-P energy: -39.815
tors. eta vs tors. theta energy: -50.878
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -810.669630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.669630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.877244 (E_RNA)
where:
Base-Base interactions energy: -566.449
where: short stacking energy: -232.230
Base-Backbone interact. energy: 4.655
local terms energy: -254.083213
where:
bonds (distance) C4'-P energy: -45.550
bonds (distance) P-C4' energy: -52.241
flat angles C4'-P-C4' energy: -54.292
flat angles P-C4'-P energy: -43.427
tors. eta vs tors. theta energy: -58.573
Dist. restrs. and SS energy: 5.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1246.195977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.195977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.445851 (E_RNA)
where:
Base-Base interactions energy: -880.917
where: short stacking energy: -363.171
Base-Backbone interact. energy: 2.190
local terms energy: -367.718767
where:
bonds (distance) C4'-P energy: -74.874
bonds (distance) P-C4' energy: -59.690
flat angles C4'-P-C4' energy: -76.498
flat angles P-C4'-P energy: -55.035
tors. eta vs tors. theta energy: -101.622
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1203.314838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.314838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.608991 (E_RNA)
where:
Base-Base interactions energy: -851.951
where: short stacking energy: -345.545
Base-Backbone interact. energy: -1.997
local terms energy: -349.661189
where:
bonds (distance) C4'-P energy: -67.114
bonds (distance) P-C4' energy: -61.808
flat angles C4'-P-C4' energy: -68.397
flat angles P-C4'-P energy: -53.665
tors. eta vs tors. theta energy: -98.677
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -1146.660155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.660155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.117612 (E_RNA)
where:
Base-Base interactions energy: -826.835
where: short stacking energy: -332.976
Base-Backbone interact. energy: -1.743
local terms energy: -318.539802
where:
bonds (distance) C4'-P energy: -57.715
bonds (distance) P-C4' energy: -59.678
flat angles C4'-P-C4' energy: -62.023
flat angles P-C4'-P energy: -51.137
tors. eta vs tors. theta energy: -87.987
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1109.027188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.027188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.344501 (E_RNA)
where:
Base-Base interactions energy: -790.773
where: short stacking energy: -322.347
Base-Backbone interact. energy: 0.243
local terms energy: -318.813873
where:
bonds (distance) C4'-P energy: -55.403
bonds (distance) P-C4' energy: -61.561
flat angles C4'-P-C4' energy: -66.790
flat angles P-C4'-P energy: -49.910
tors. eta vs tors. theta energy: -85.150
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -1029.628413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.628413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.023823 (E_RNA)
where:
Base-Base interactions energy: -728.144
where: short stacking energy: -299.121
Base-Backbone interact. energy: -1.075
local terms energy: -300.805274
where:
bonds (distance) C4'-P energy: -51.641
bonds (distance) P-C4' energy: -56.257
flat angles C4'-P-C4' energy: -70.757
flat angles P-C4'-P energy: -44.000
tors. eta vs tors. theta energy: -78.150
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -1045.254792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.254792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.585531 (E_RNA)
where:
Base-Base interactions energy: -729.121
where: short stacking energy: -304.187
Base-Backbone interact. energy: -1.055
local terms energy: -315.410251
where:
bonds (distance) C4'-P energy: -62.667
bonds (distance) P-C4' energy: -66.935
flat angles C4'-P-C4' energy: -68.541
flat angles P-C4'-P energy: -34.382
tors. eta vs tors. theta energy: -82.885
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -941.372524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.372524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.075739 (E_RNA)
where:
Base-Base interactions energy: -650.941
where: short stacking energy: -276.825
Base-Backbone interact. energy: -0.005
local terms energy: -292.130576
where:
bonds (distance) C4'-P energy: -52.332
bonds (distance) P-C4' energy: -62.377
flat angles C4'-P-C4' energy: -65.425
flat angles P-C4'-P energy: -40.762
tors. eta vs tors. theta energy: -71.234
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: 8, replica: 1
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -928.874969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.874969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.971223 (E_RNA)
where:
Base-Base interactions energy: -635.065
where: short stacking energy: -264.223
Base-Backbone interact. energy: -0.382
local terms energy: -295.074687
where:
bonds (distance) C4'-P energy: -54.605
bonds (distance) P-C4' energy: -64.487
flat angles C4'-P-C4' energy: -67.878
flat angles P-C4'-P energy: -43.046
tors. eta vs tors. theta energy: -65.060
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -847.540642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.540642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.038301 (E_RNA)
where:
Base-Base interactions energy: -581.570
where: short stacking energy: -231.784
Base-Backbone interact. energy: -0.953
local terms energy: -267.514892
where:
bonds (distance) C4'-P energy: -53.040
bonds (distance) P-C4' energy: -57.822
flat angles C4'-P-C4' energy: -63.576
flat angles P-C4'-P energy: -37.558
tors. eta vs tors. theta energy: -55.519
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: 10, replica: 5
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -812.768385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.768385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.502615 (E_RNA)
where:
Base-Base interactions energy: -568.553
where: short stacking energy: -228.891
Base-Backbone interact. energy: 2.442
local terms energy: -249.391774
where:
bonds (distance) C4'-P energy: -46.072
bonds (distance) P-C4' energy: -60.565
flat angles C4'-P-C4' energy: -59.264
flat angles P-C4'-P energy: -42.144
tors. eta vs tors. theta energy: -41.347
Dist. restrs. and SS energy: 2.734 (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: 9
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1251.432531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.432531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.998986 (E_RNA)
where:
Base-Base interactions energy: -873.713
where: short stacking energy: -364.504
Base-Backbone interact. energy: -0.510
local terms energy: -377.776000
where:
bonds (distance) C4'-P energy: -66.962
bonds (distance) P-C4' energy: -63.909
flat angles C4'-P-C4' energy: -84.061
flat angles P-C4'-P energy: -56.287
tors. eta vs tors. theta energy: -106.557
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1195.761713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.761713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.964772 (E_RNA)
where:
Base-Base interactions energy: -845.063
where: short stacking energy: -333.803
Base-Backbone interact. energy: -0.101
local terms energy: -350.801459
where:
bonds (distance) C4'-P energy: -67.918
bonds (distance) P-C4' energy: -59.606
flat angles C4'-P-C4' energy: -76.941
flat angles P-C4'-P energy: -50.165
tors. eta vs tors. theta energy: -96.171
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1168.618474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.618474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.903004 (E_RNA)
where:
Base-Base interactions energy: -817.769
where: short stacking energy: -333.655
Base-Backbone interact. energy: 1.280
local terms energy: -352.413672
where:
bonds (distance) C4'-P energy: -65.507
bonds (distance) P-C4' energy: -65.569
flat angles C4'-P-C4' energy: -71.630
flat angles P-C4'-P energy: -57.626
tors. eta vs tors. theta energy: -92.081
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1138.234914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.234914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.966958 (E_RNA)
where:
Base-Base interactions energy: -799.545
where: short stacking energy: -304.798
Base-Backbone interact. energy: -3.482
local terms energy: -335.940205
where:
bonds (distance) C4'-P energy: -52.611
bonds (distance) P-C4' energy: -71.076
flat angles C4'-P-C4' energy: -76.223
flat angles P-C4'-P energy: -50.523
tors. eta vs tors. theta energy: -85.507
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1073.168840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.168840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.712307 (E_RNA)
where:
Base-Base interactions energy: -757.267
where: short stacking energy: -326.976
Base-Backbone interact. energy: 2.392
local terms energy: -318.836615
where:
bonds (distance) C4'-P energy: -49.793
bonds (distance) P-C4' energy: -61.258
flat angles C4'-P-C4' energy: -71.851
flat angles P-C4'-P energy: -50.924
tors. eta vs tors. theta energy: -85.010
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -1004.152865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.152865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.682958 (E_RNA)
where:
Base-Base interactions energy: -701.388
where: short stacking energy: -285.889
Base-Backbone interact. energy: -0.628
local terms energy: -302.667375
where:
bonds (distance) C4'-P energy: -56.600
bonds (distance) P-C4' energy: -54.766
flat angles C4'-P-C4' energy: -71.211
flat angles P-C4'-P energy: -49.423
tors. eta vs tors. theta energy: -70.667
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -958.528155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.528155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.324767 (E_RNA)
where:
Base-Base interactions energy: -648.553
where: short stacking energy: -285.468
Base-Backbone interact. energy: -2.404
local terms energy: -308.367917
where:
bonds (distance) C4'-P energy: -54.896
bonds (distance) P-C4' energy: -63.856
flat angles C4'-P-C4' energy: -65.265
flat angles P-C4'-P energy: -44.212
tors. eta vs tors. theta energy: -80.140
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -892.830222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.830222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.177560 (E_RNA)
where:
Base-Base interactions energy: -617.433
where: short stacking energy: -254.784
Base-Backbone interact. energy: -0.582
local terms energy: -275.162319
where:
bonds (distance) C4'-P energy: -60.428
bonds (distance) P-C4' energy: -49.352
flat angles C4'-P-C4' energy: -64.221
flat angles P-C4'-P energy: -41.138
tors. eta vs tors. theta energy: -60.023
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -829.239551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.239551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.098063 (E_RNA)
where:
Base-Base interactions energy: -593.133
where: short stacking energy: -226.660
Base-Backbone interact. energy: 2.512
local terms energy: -239.477322
where:
bonds (distance) C4'-P energy: -39.236
bonds (distance) P-C4' energy: -45.195
flat angles C4'-P-C4' energy: -66.324
flat angles P-C4'-P energy: -37.621
tors. eta vs tors. theta energy: -51.101
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -806.101164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.101164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.050946 (E_RNA)
where:
Base-Base interactions energy: -545.043
where: short stacking energy: -233.255
Base-Backbone interact. energy: 1.964
local terms energy: -263.972393
where:
bonds (distance) C4'-P energy: -45.160
bonds (distance) P-C4' energy: -61.524
flat angles C4'-P-C4' energy: -59.517
flat angles P-C4'-P energy: -40.634
tors. eta vs tors. theta energy: -57.137
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1269.223523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.223523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.582519 (E_RNA)
where:
Base-Base interactions energy: -882.914
where: short stacking energy: -360.695
Base-Backbone interact. energy: -2.378
local terms energy: -384.290430
where:
bonds (distance) C4'-P energy: -76.285
bonds (distance) P-C4' energy: -67.728
flat angles C4'-P-C4' energy: -78.853
flat angles P-C4'-P energy: -51.548
tors. eta vs tors. theta energy: -109.877
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1202.941709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.941709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.846040 (E_RNA)
where:
Base-Base interactions energy: -859.575
where: short stacking energy: -341.981
Base-Backbone interact. energy: 0.043
local terms energy: -344.314552
where:
bonds (distance) C4'-P energy: -66.050
bonds (distance) P-C4' energy: -66.413
flat angles C4'-P-C4' energy: -74.972
flat angles P-C4'-P energy: -40.895
tors. eta vs tors. theta energy: -95.984
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1172.051995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.051995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.457407 (E_RNA)
where:
Base-Base interactions energy: -829.060
where: short stacking energy: -340.919
Base-Backbone interact. energy: -0.758
local terms energy: -342.639411
where:
bonds (distance) C4'-P energy: -70.218
bonds (distance) P-C4' energy: -59.202
flat angles C4'-P-C4' energy: -72.717
flat angles P-C4'-P energy: -47.378
tors. eta vs tors. theta energy: -93.124
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -1137.253766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.253766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.266434 (E_RNA)
where:
Base-Base interactions energy: -808.224
where: short stacking energy: -341.291
Base-Backbone interact. energy: -0.601
local terms energy: -332.126664
where:
bonds (distance) C4'-P energy: -53.625
bonds (distance) P-C4' energy: -58.685
flat angles C4'-P-C4' energy: -73.719
flat angles P-C4'-P energy: -50.303
tors. eta vs tors. theta energy: -95.795
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1062.174430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.174430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.466683 (E_RNA)
where:
Base-Base interactions energy: -730.966
where: short stacking energy: -317.371
Base-Backbone interact. energy: -0.645
local terms energy: -331.856280
where:
bonds (distance) C4'-P energy: -59.685
bonds (distance) P-C4' energy: -63.686
flat angles C4'-P-C4' energy: -69.490
flat angles P-C4'-P energy: -51.411
tors. eta vs tors. theta energy: -87.585
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: 6, replica: 8
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -1004.727650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.727650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.761218 (E_RNA)
where:
Base-Base interactions energy: -720.392
where: short stacking energy: -293.314
Base-Backbone interact. energy: 1.278
local terms energy: -289.646797
where:
bonds (distance) C4'-P energy: -61.604
bonds (distance) P-C4' energy: -56.196
flat angles C4'-P-C4' energy: -65.230
flat angles P-C4'-P energy: -36.491
tors. eta vs tors. theta energy: -70.126
Dist. restrs. and SS energy: 4.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -928.559445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.559445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.533131 (E_RNA)
where:
Base-Base interactions energy: -652.744
where: short stacking energy: -277.036
Base-Backbone interact. energy: 1.237
local terms energy: -279.866536
where:
bonds (distance) C4'-P energy: -50.323
bonds (distance) P-C4' energy: -63.801
flat angles C4'-P-C4' energy: -62.255
flat angles P-C4'-P energy: -31.313
tors. eta vs tors. theta energy: -72.174
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -899.172848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.172848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.701208 (E_RNA)
where:
Base-Base interactions energy: -646.136
where: short stacking energy: -248.450
Base-Backbone interact. energy: 1.589
local terms energy: -255.153753
where:
bonds (distance) C4'-P energy: -47.904
bonds (distance) P-C4' energy: -52.721
flat angles C4'-P-C4' energy: -60.000
flat angles P-C4'-P energy: -39.659
tors. eta vs tors. theta energy: -54.870
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -834.270247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.270247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.086980 (E_RNA)
where:
Base-Base interactions energy: -568.451
where: short stacking energy: -236.458
Base-Backbone interact. energy: 1.254
local terms energy: -269.890192
where:
bonds (distance) C4'-P energy: -54.514
bonds (distance) P-C4' energy: -64.906
flat angles C4'-P-C4' energy: -64.679
flat angles P-C4'-P energy: -30.253
tors. eta vs tors. theta energy: -55.538
Dist. restrs. and SS energy: 2.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -811.372169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.372169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.376434 (E_RNA)
where:
Base-Base interactions energy: -556.570
where: short stacking energy: -224.430
Base-Backbone interact. energy: 1.010
local terms energy: -256.816431
where:
bonds (distance) C4'-P energy: -56.320
bonds (distance) P-C4' energy: -53.053
flat angles C4'-P-C4' energy: -57.432
flat angles P-C4'-P energy: -34.631
tors. eta vs tors. theta energy: -55.381
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1246.874754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.874754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.579553 (E_RNA)
where:
Base-Base interactions energy: -870.651
where: short stacking energy: -363.906
Base-Backbone interact. energy: -0.115
local terms energy: -376.813394
where:
bonds (distance) C4'-P energy: -72.337
bonds (distance) P-C4' energy: -77.199
flat angles C4'-P-C4' energy: -70.570
flat angles P-C4'-P energy: -55.163
tors. eta vs tors. theta energy: -101.544
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1202.112896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.112896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.412568 (E_RNA)
where:
Base-Base interactions energy: -851.942
where: short stacking energy: -333.570
Base-Backbone interact. energy: -1.713
local terms energy: -348.757858
where:
bonds (distance) C4'-P energy: -67.475
bonds (distance) P-C4' energy: -61.906
flat angles C4'-P-C4' energy: -72.776
flat angles P-C4'-P energy: -52.763
tors. eta vs tors. theta energy: -93.838
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1185.698832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.698832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.237351 (E_RNA)
where:
Base-Base interactions energy: -826.640
where: short stacking energy: -326.013
Base-Backbone interact. energy: -0.735
local terms energy: -358.862267
where:
bonds (distance) C4'-P energy: -73.062
bonds (distance) P-C4' energy: -63.616
flat angles C4'-P-C4' energy: -70.172
flat angles P-C4'-P energy: -57.318
tors. eta vs tors. theta energy: -94.694
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1142.196271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.196271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.251040 (E_RNA)
where:
Base-Base interactions energy: -808.458
where: short stacking energy: -335.315
Base-Backbone interact. energy: -1.373
local terms energy: -335.448508
where:
bonds (distance) C4'-P energy: -62.260
bonds (distance) P-C4' energy: -70.487
flat angles C4'-P-C4' energy: -67.860
flat angles P-C4'-P energy: -42.429
tors. eta vs tors. theta energy: -92.412
Dist. restrs. and SS energy: 3.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1069.812508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.812508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.485041 (E_RNA)
where:
Base-Base interactions energy: -743.364
where: short stacking energy: -306.119
Base-Backbone interact. energy: -1.050
local terms energy: -326.071284
where:
bonds (distance) C4'-P energy: -57.008
bonds (distance) P-C4' energy: -69.503
flat angles C4'-P-C4' energy: -69.888
flat angles P-C4'-P energy: -44.202
tors. eta vs tors. theta energy: -85.471
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -1020.525912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.525912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.952667 (E_RNA)
where:
Base-Base interactions energy: -719.412
where: short stacking energy: -287.365
Base-Backbone interact. energy: 0.393
local terms energy: -303.933935
where:
bonds (distance) C4'-P energy: -68.877
bonds (distance) P-C4' energy: -64.196
flat angles C4'-P-C4' energy: -58.567
flat angles P-C4'-P energy: -38.597
tors. eta vs tors. theta energy: -73.698
Dist. restrs. and SS energy: 2.427 (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: 308
Temperature: 1.200000
Total energy: -954.316985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.316985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.616162 (E_RNA)
where:
Base-Base interactions energy: -663.231
where: short stacking energy: -262.936
Base-Backbone interact. energy: -0.998
local terms energy: -291.386606
where:
bonds (distance) C4'-P energy: -58.410
bonds (distance) P-C4' energy: -73.021
flat angles C4'-P-C4' energy: -64.628
flat angles P-C4'-P energy: -28.768
tors. eta vs tors. theta energy: -66.560
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -901.324923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.324923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.584488 (E_RNA)
where:
Base-Base interactions energy: -631.037
where: short stacking energy: -240.216
Base-Backbone interact. energy: -0.587
local terms energy: -270.960615
where:
bonds (distance) C4'-P energy: -48.852
bonds (distance) P-C4' energy: -59.618
flat angles C4'-P-C4' energy: -68.949
flat angles P-C4'-P energy: -38.408
tors. eta vs tors. theta energy: -55.133
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -844.753867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.753867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.365087 (E_RNA)
where:
Base-Base interactions energy: -587.680
where: short stacking energy: -229.435
Base-Backbone interact. energy: 3.787
local terms energy: -261.472069
where:
bonds (distance) C4'-P energy: -59.027
bonds (distance) P-C4' energy: -56.699
flat angles C4'-P-C4' energy: -57.310
flat angles P-C4'-P energy: -36.166
tors. eta vs tors. theta energy: -52.271
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -816.630551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.630551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.802478 (E_RNA)
where:
Base-Base interactions energy: -589.660
where: short stacking energy: -238.117
Base-Backbone interact. energy: 3.625
local terms energy: -232.156232
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -53.949
flat angles C4'-P-C4' energy: -59.675
flat angles P-C4'-P energy: -26.257
tors. eta vs tors. theta energy: -62.982
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1248.923954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.923954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.120133 (E_RNA)
where:
Base-Base interactions energy: -887.240
where: short stacking energy: -368.206
Base-Backbone interact. energy: 2.186
local terms energy: -364.065930
where:
bonds (distance) C4'-P energy: -63.837
bonds (distance) P-C4' energy: -63.263
flat angles C4'-P-C4' energy: -78.402
flat angles P-C4'-P energy: -53.117
tors. eta vs tors. theta energy: -105.448
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1191.518330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.518330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.994056 (E_RNA)
where:
Base-Base interactions energy: -836.260
where: short stacking energy: -341.267
Base-Backbone interact. energy: -2.397
local terms energy: -353.337563
where:
bonds (distance) C4'-P energy: -62.545
bonds (distance) P-C4' energy: -66.930
flat angles C4'-P-C4' energy: -71.213
flat angles P-C4'-P energy: -59.955
tors. eta vs tors. theta energy: -92.694
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1179.880561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.880561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.357167 (E_RNA)
where:
Base-Base interactions energy: -848.068
where: short stacking energy: -338.119
Base-Backbone interact. energy: 0.515
local terms energy: -332.804372
where:
bonds (distance) C4'-P energy: -59.944
bonds (distance) P-C4' energy: -62.273
flat angles C4'-P-C4' energy: -70.830
flat angles P-C4'-P energy: -48.142
tors. eta vs tors. theta energy: -91.617
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1149.267948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.267948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.317794 (E_RNA)
where:
Base-Base interactions energy: -807.674
where: short stacking energy: -332.445
Base-Backbone interact. energy: 1.472
local terms energy: -346.116256
where:
bonds (distance) C4'-P energy: -66.958
bonds (distance) P-C4' energy: -66.475
flat angles C4'-P-C4' energy: -72.199
flat angles P-C4'-P energy: -49.511
tors. eta vs tors. theta energy: -90.973
Dist. restrs. and SS energy: 3.050 (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: 2
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -1070.370410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.370410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.085006 (E_RNA)
where:
Base-Base interactions energy: -737.693
where: short stacking energy: -318.716
Base-Backbone interact. energy: -0.047
local terms energy: -333.345550
where:
bonds (distance) C4'-P energy: -60.900
bonds (distance) P-C4' energy: -67.855
flat angles C4'-P-C4' energy: -68.477
flat angles P-C4'-P energy: -47.544
tors. eta vs tors. theta energy: -88.569
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -1050.508652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.508652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.083776 (E_RNA)
where:
Base-Base interactions energy: -738.010
where: short stacking energy: -300.525
Base-Backbone interact. energy: -0.514
local terms energy: -314.560028
where:
bonds (distance) C4'-P energy: -63.884
bonds (distance) P-C4' energy: -55.988
flat angles C4'-P-C4' energy: -60.368
flat angles P-C4'-P energy: -52.428
tors. eta vs tors. theta energy: -81.892
Dist. restrs. and SS energy: 2.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -938.229756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.229756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.715742 (E_RNA)
where:
Base-Base interactions energy: -654.499
where: short stacking energy: -275.223
Base-Backbone interact. energy: -0.184
local terms energy: -284.032010
where:
bonds (distance) C4'-P energy: -58.249
bonds (distance) P-C4' energy: -58.531
flat angles C4'-P-C4' energy: -67.692
flat angles P-C4'-P energy: -32.631
tors. eta vs tors. theta energy: -66.929
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -882.500260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.500260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.002646 (E_RNA)
where:
Base-Base interactions energy: -594.055
where: short stacking energy: -244.876
Base-Backbone interact. energy: -2.248
local terms energy: -287.699879
where:
bonds (distance) C4'-P energy: -52.764
bonds (distance) P-C4' energy: -59.745
flat angles C4'-P-C4' energy: -62.824
flat angles P-C4'-P energy: -46.728
tors. eta vs tors. theta energy: -65.639
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: 9, replica: 1
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -869.816386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.816386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.249582 (E_RNA)
where:
Base-Base interactions energy: -605.416
where: short stacking energy: -254.483
Base-Backbone interact. energy: -0.851
local terms energy: -265.982321
where:
bonds (distance) C4'-P energy: -58.525
bonds (distance) P-C4' energy: -51.998
flat angles C4'-P-C4' energy: -60.875
flat angles P-C4'-P energy: -31.134
tors. eta vs tors. theta energy: -63.450
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -818.275168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.275168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.122668 (E_RNA)
where:
Base-Base interactions energy: -560.757
where: short stacking energy: -221.502
Base-Backbone interact. energy: 0.273
local terms energy: -260.638253
where:
bonds (distance) C4'-P energy: -48.085
bonds (distance) P-C4' energy: -60.860
flat angles C4'-P-C4' energy: -59.605
flat angles P-C4'-P energy: -41.607
tors. eta vs tors. theta energy: -50.481
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1253.707228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.707228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.091165 (E_RNA)
where:
Base-Base interactions energy: -884.582
where: short stacking energy: -356.649
Base-Backbone interact. energy: -1.215
local terms energy: -368.293848
where:
bonds (distance) C4'-P energy: -66.642
bonds (distance) P-C4' energy: -63.469
flat angles C4'-P-C4' energy: -74.916
flat angles P-C4'-P energy: -55.817
tors. eta vs tors. theta energy: -107.450
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1200.150312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.150312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.644136 (E_RNA)
where:
Base-Base interactions energy: -854.101
where: short stacking energy: -364.442
Base-Backbone interact. energy: 0.232
local terms energy: -346.774836
where:
bonds (distance) C4'-P energy: -51.537
bonds (distance) P-C4' energy: -61.137
flat angles C4'-P-C4' energy: -82.919
flat angles P-C4'-P energy: -48.546
tors. eta vs tors. theta energy: -102.635
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1213.929996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.929996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.791130 (E_RNA)
where:
Base-Base interactions energy: -859.232
where: short stacking energy: -342.672
Base-Backbone interact. energy: 0.440
local terms energy: -355.999796
where:
bonds (distance) C4'-P energy: -67.936
bonds (distance) P-C4' energy: -67.865
flat angles C4'-P-C4' energy: -77.325
flat angles P-C4'-P energy: -48.773
tors. eta vs tors. theta energy: -94.101
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1153.500578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.500578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.792123 (E_RNA)
where:
Base-Base interactions energy: -824.196
where: short stacking energy: -340.001
Base-Backbone interact. energy: -1.950
local terms energy: -327.646664
where:
bonds (distance) C4'-P energy: -57.312
bonds (distance) P-C4' energy: -62.941
flat angles C4'-P-C4' energy: -71.513
flat angles P-C4'-P energy: -45.281
tors. eta vs tors. theta energy: -90.600
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -1041.656826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.656826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.333630 (E_RNA)
where:
Base-Base interactions energy: -725.053
where: short stacking energy: -284.045
Base-Backbone interact. energy: -1.027
local terms energy: -318.253401
where:
bonds (distance) C4'-P energy: -70.715
bonds (distance) P-C4' energy: -54.964
flat angles C4'-P-C4' energy: -72.317
flat angles P-C4'-P energy: -48.339
tors. eta vs tors. theta energy: -71.919
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: 6, replica: 2
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -1034.979861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.979861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.001728 (E_RNA)
where:
Base-Base interactions energy: -715.783
where: short stacking energy: -291.373
Base-Backbone interact. energy: -1.073
local terms energy: -319.146326
where:
bonds (distance) C4'-P energy: -45.966
bonds (distance) P-C4' energy: -60.817
flat angles C4'-P-C4' energy: -78.873
flat angles P-C4'-P energy: -47.757
tors. eta vs tors. theta energy: -85.733
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -931.136842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.136842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.836328 (E_RNA)
where:
Base-Base interactions energy: -630.147
where: short stacking energy: -258.239
Base-Backbone interact. energy: 0.432
local terms energy: -302.121117
where:
bonds (distance) C4'-P energy: -59.569
bonds (distance) P-C4' energy: -66.768
flat angles C4'-P-C4' energy: -67.202
flat angles P-C4'-P energy: -42.991
tors. eta vs tors. theta energy: -65.591
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -877.989123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.989123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.603406 (E_RNA)
where:
Base-Base interactions energy: -620.225
where: short stacking energy: -240.866
Base-Backbone interact. energy: -0.746
local terms energy: -260.632342
where:
bonds (distance) C4'-P energy: -58.216
bonds (distance) P-C4' energy: -47.056
flat angles C4'-P-C4' energy: -53.178
flat angles P-C4'-P energy: -36.889
tors. eta vs tors. theta energy: -65.294
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: 9, replica: 1
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -872.757658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.757658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.663780 (E_RNA)
where:
Base-Base interactions energy: -606.006
where: short stacking energy: -251.285
Base-Backbone interact. energy: -1.838
local terms energy: -267.469524
where:
bonds (distance) C4'-P energy: -54.928
bonds (distance) P-C4' energy: -51.959
flat angles C4'-P-C4' energy: -54.963
flat angles P-C4'-P energy: -40.830
tors. eta vs tors. theta energy: -64.788
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -814.909040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.909040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.592442 (E_RNA)
where:
Base-Base interactions energy: -577.757
where: short stacking energy: -246.132
Base-Backbone interact. energy: -1.994
local terms energy: -237.841393
where:
bonds (distance) C4'-P energy: -46.514
bonds (distance) P-C4' energy: -36.929
flat angles C4'-P-C4' energy: -60.150
flat angles P-C4'-P energy: -37.506
tors. eta vs tors. theta energy: -56.742
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1249.167765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.167765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.714013 (E_RNA)
where:
Base-Base interactions energy: -880.902
where: short stacking energy: -360.357
Base-Backbone interact. energy: -2.917
local terms energy: -365.895903
where:
bonds (distance) C4'-P energy: -66.643
bonds (distance) P-C4' energy: -60.936
flat angles C4'-P-C4' energy: -78.946
flat angles P-C4'-P energy: -55.507
tors. eta vs tors. theta energy: -103.864
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1250.187552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.187552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.013364 (E_RNA)
where:
Base-Base interactions energy: -884.779
where: short stacking energy: -349.252
Base-Backbone interact. energy: 3.234
local terms energy: -369.468970
where:
bonds (distance) C4'-P energy: -72.147
bonds (distance) P-C4' energy: -64.884
flat angles C4'-P-C4' energy: -77.167
flat angles P-C4'-P energy: -48.519
tors. eta vs tors. theta energy: -106.752
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1178.670517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.670517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.966504 (E_RNA)
where:
Base-Base interactions energy: -825.419
where: short stacking energy: -348.811
Base-Backbone interact. energy: 1.159
local terms energy: -354.706953
where:
bonds (distance) C4'-P energy: -57.984
bonds (distance) P-C4' energy: -72.536
flat angles C4'-P-C4' energy: -70.278
flat angles P-C4'-P energy: -55.999
tors. eta vs tors. theta energy: -97.910
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1144.557775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.557775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.086805 (E_RNA)
where:
Base-Base interactions energy: -801.056
where: short stacking energy: -328.430
Base-Backbone interact. energy: 1.311
local terms energy: -346.342023
where:
bonds (distance) C4'-P energy: -67.839
bonds (distance) P-C4' energy: -65.285
flat angles C4'-P-C4' energy: -75.404
flat angles P-C4'-P energy: -48.459
tors. eta vs tors. theta energy: -89.355
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -1035.717280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.717280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.847932 (E_RNA)
where:
Base-Base interactions energy: -728.443
where: short stacking energy: -283.562
Base-Backbone interact. energy: -0.510
local terms energy: -308.894781
where:
bonds (distance) C4'-P energy: -53.383
bonds (distance) P-C4' energy: -65.421
flat angles C4'-P-C4' energy: -78.420
flat angles P-C4'-P energy: -43.700
tors. eta vs tors. theta energy: -67.970
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: 6, replica: 2
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -1046.954246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.954246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.490138 (E_RNA)
where:
Base-Base interactions energy: -710.831
where: short stacking energy: -303.734
Base-Backbone interact. energy: -1.676
local terms energy: -334.983913
where:
bonds (distance) C4'-P energy: -67.177
bonds (distance) P-C4' energy: -60.803
flat angles C4'-P-C4' energy: -75.812
flat angles P-C4'-P energy: -49.339
tors. eta vs tors. theta energy: -81.853
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -963.919671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.919671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.345588 (E_RNA)
where:
Base-Base interactions energy: -653.009
where: short stacking energy: -266.321
Base-Backbone interact. energy: -0.803
local terms energy: -311.534198
where:
bonds (distance) C4'-P energy: -61.705
bonds (distance) P-C4' energy: -67.760
flat angles C4'-P-C4' energy: -60.343
flat angles P-C4'-P energy: -46.460
tors. eta vs tors. theta energy: -75.266
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -895.866057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.866057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.853442 (E_RNA)
where:
Base-Base interactions energy: -598.586
where: short stacking energy: -243.603
Base-Backbone interact. energy: -0.743
local terms energy: -297.524023
where:
bonds (distance) C4'-P energy: -68.481
bonds (distance) P-C4' energy: -57.459
flat angles C4'-P-C4' energy: -66.910
flat angles P-C4'-P energy: -46.207
tors. eta vs tors. theta energy: -58.466
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -850.368928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.368928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.323794 (E_RNA)
where:
Base-Base interactions energy: -586.403
where: short stacking energy: -251.668
Base-Backbone interact. energy: 2.667
local terms energy: -269.587912
where:
bonds (distance) C4'-P energy: -42.368
bonds (distance) P-C4' energy: -71.811
flat angles C4'-P-C4' energy: -64.778
flat angles P-C4'-P energy: -32.252
tors. eta vs tors. theta energy: -58.379
Dist. restrs. and SS energy: 2.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -793.129408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.129408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.127819 (E_RNA)
where:
Base-Base interactions energy: -557.016
where: short stacking energy: -221.270
Base-Backbone interact. energy: 3.683
local terms energy: -241.795017
where:
bonds (distance) C4'-P energy: -50.944
bonds (distance) P-C4' energy: -47.285
flat angles C4'-P-C4' energy: -58.899
flat angles P-C4'-P energy: -32.881
tors. eta vs tors. theta energy: -51.785
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: 1, replica: 9
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1248.194128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.194128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.523233 (E_RNA)
where:
Base-Base interactions energy: -876.837
where: short stacking energy: -362.045
Base-Backbone interact. energy: -0.682
local terms energy: -371.003725
where:
bonds (distance) C4'-P energy: -66.100
bonds (distance) P-C4' energy: -72.929
flat angles C4'-P-C4' energy: -77.354
flat angles P-C4'-P energy: -53.914
tors. eta vs tors. theta energy: -100.708
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1245.759849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.759849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.140088 (E_RNA)
where:
Base-Base interactions energy: -892.759
where: short stacking energy: -339.127
Base-Backbone interact. energy: -0.710
local terms energy: -352.670895
where:
bonds (distance) C4'-P energy: -66.437
bonds (distance) P-C4' energy: -66.689
flat angles C4'-P-C4' energy: -65.928
flat angles P-C4'-P energy: -54.727
tors. eta vs tors. theta energy: -98.891
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1165.937473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.937473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.597475 (E_RNA)
where:
Base-Base interactions energy: -817.345
where: short stacking energy: -338.538
Base-Backbone interact. energy: -1.085
local terms energy: -348.167705
where:
bonds (distance) C4'-P energy: -68.720
bonds (distance) P-C4' energy: -60.079
flat angles C4'-P-C4' energy: -78.306
flat angles P-C4'-P energy: -52.097
tors. eta vs tors. theta energy: -88.966
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1147.017893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.017893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.330108 (E_RNA)
where:
Base-Base interactions energy: -795.868
where: short stacking energy: -323.245
Base-Backbone interact. energy: -2.651
local terms energy: -348.810933
where:
bonds (distance) C4'-P energy: -68.614
bonds (distance) P-C4' energy: -64.575
flat angles C4'-P-C4' energy: -72.424
flat angles P-C4'-P energy: -55.815
tors. eta vs tors. theta energy: -87.382
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -1047.605662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.605662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.087749 (E_RNA)
where:
Base-Base interactions energy: -730.911
where: short stacking energy: -293.993
Base-Backbone interact. energy: 0.018
local terms energy: -317.194765
where:
bonds (distance) C4'-P energy: -61.870
bonds (distance) P-C4' energy: -52.740
flat angles C4'-P-C4' energy: -67.263
flat angles P-C4'-P energy: -48.641
tors. eta vs tors. theta energy: -86.680
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -1018.075979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.075979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.831492 (E_RNA)
where:
Base-Base interactions energy: -716.773
where: short stacking energy: -286.171
Base-Backbone interact. energy: -0.698
local terms energy: -303.361078
where:
bonds (distance) C4'-P energy: -48.674
bonds (distance) P-C4' energy: -66.368
flat angles C4'-P-C4' energy: -66.144
flat angles P-C4'-P energy: -43.667
tors. eta vs tors. theta energy: -78.508
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -917.063196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.063196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.915819 (E_RNA)
where:
Base-Base interactions energy: -631.571
where: short stacking energy: -246.795
Base-Backbone interact. energy: 2.774
local terms energy: -291.119195
where:
bonds (distance) C4'-P energy: -54.997
bonds (distance) P-C4' energy: -60.434
flat angles C4'-P-C4' energy: -65.541
flat angles P-C4'-P energy: -40.035
tors. eta vs tors. theta energy: -70.112
Dist. restrs. and SS energy: 2.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -909.390594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.390594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.825268 (E_RNA)
where:
Base-Base interactions energy: -626.441
where: short stacking energy: -263.747
Base-Backbone interact. energy: 1.091
local terms energy: -284.474843
where:
bonds (distance) C4'-P energy: -56.966
bonds (distance) P-C4' energy: -64.874
flat angles C4'-P-C4' energy: -62.340
flat angles P-C4'-P energy: -39.267
tors. eta vs tors. theta energy: -61.027
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -858.358397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.358397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.698747 (E_RNA)
where:
Base-Base interactions energy: -603.568
where: short stacking energy: -252.829
Base-Backbone interact. energy: 1.472
local terms energy: -257.602816
where:
bonds (distance) C4'-P energy: -53.867
bonds (distance) P-C4' energy: -56.584
flat angles C4'-P-C4' energy: -61.041
flat angles P-C4'-P energy: -25.559
tors. eta vs tors. theta energy: -60.553
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -831.668539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.668539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.412016 (E_RNA)
where:
Base-Base interactions energy: -572.952
where: short stacking energy: -234.620
Base-Backbone interact. energy: 1.242
local terms energy: -260.701705
where:
bonds (distance) C4'-P energy: -57.867
bonds (distance) P-C4' energy: -53.904
flat angles C4'-P-C4' energy: -59.562
flat angles P-C4'-P energy: -34.220
tors. eta vs tors. theta energy: -55.150
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1248.320910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.320910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.047023 (E_RNA)
where:
Base-Base interactions energy: -881.743
where: short stacking energy: -366.778
Base-Backbone interact. energy: -0.726
local terms energy: -366.577983
where:
bonds (distance) C4'-P energy: -68.288
bonds (distance) P-C4' energy: -52.099
flat angles C4'-P-C4' energy: -78.934
flat angles P-C4'-P energy: -57.055
tors. eta vs tors. theta energy: -110.202
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1202.382290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.382290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.657589 (E_RNA)
where:
Base-Base interactions energy: -822.926
where: short stacking energy: -346.059
Base-Backbone interact. energy: -3.078
local terms energy: -376.653021
where:
bonds (distance) C4'-P energy: -62.306
bonds (distance) P-C4' energy: -76.700
flat angles C4'-P-C4' energy: -79.699
flat angles P-C4'-P energy: -62.443
tors. eta vs tors. theta energy: -95.504
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1218.397075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.397075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.857972 (E_RNA)
where:
Base-Base interactions energy: -855.568
where: short stacking energy: -334.437
Base-Backbone interact. energy: -0.021
local terms energy: -363.269256
where:
bonds (distance) C4'-P energy: -65.657
bonds (distance) P-C4' energy: -63.486
flat angles C4'-P-C4' energy: -73.456
flat angles P-C4'-P energy: -56.125
tors. eta vs tors. theta energy: -104.546
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1128.041073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.041073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.587878 (E_RNA)
where:
Base-Base interactions energy: -799.218
where: short stacking energy: -331.134
Base-Backbone interact. energy: -0.593
local terms energy: -328.777534
where:
bonds (distance) C4'-P energy: -57.646
bonds (distance) P-C4' energy: -64.888
flat angles C4'-P-C4' energy: -70.539
flat angles P-C4'-P energy: -38.056
tors. eta vs tors. theta energy: -97.648
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -1053.983313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.983313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.477452 (E_RNA)
where:
Base-Base interactions energy: -725.274
where: short stacking energy: -301.786
Base-Backbone interact. energy: -1.001
local terms energy: -328.201637
where:
bonds (distance) C4'-P energy: -54.511
bonds (distance) P-C4' energy: -66.849
flat angles C4'-P-C4' energy: -72.841
flat angles P-C4'-P energy: -40.400
tors. eta vs tors. theta energy: -93.601
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -1028.609696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.609696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.405943 (E_RNA)
where:
Base-Base interactions energy: -734.365
where: short stacking energy: -293.382
Base-Backbone interact. energy: 0.020
local terms energy: -295.061682
where:
bonds (distance) C4'-P energy: -49.648
bonds (distance) P-C4' energy: -57.669
flat angles C4'-P-C4' energy: -77.523
flat angles P-C4'-P energy: -37.367
tors. eta vs tors. theta energy: -72.854
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -943.593075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.593075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.367687 (E_RNA)
where:
Base-Base interactions energy: -637.645
where: short stacking energy: -258.296
Base-Backbone interact. energy: 0.962
local terms energy: -307.684472
where:
bonds (distance) C4'-P energy: -59.095
bonds (distance) P-C4' energy: -65.919
flat angles C4'-P-C4' energy: -70.764
flat angles P-C4'-P energy: -45.593
tors. eta vs tors. theta energy: -66.313
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -905.050652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.050652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.869671 (E_RNA)
where:
Base-Base interactions energy: -618.944
where: short stacking energy: -241.691
Base-Backbone interact. energy: -1.717
local terms energy: -285.208854
where:
bonds (distance) C4'-P energy: -68.949
bonds (distance) P-C4' energy: -51.207
flat angles C4'-P-C4' energy: -66.880
flat angles P-C4'-P energy: -38.365
tors. eta vs tors. theta energy: -59.808
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: 9, replica: 3
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -804.846564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.846564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.649604 (E_RNA)
where:
Base-Base interactions energy: -568.920
where: short stacking energy: -234.869
Base-Backbone interact. energy: 5.646
local terms energy: -243.754076
where:
bonds (distance) C4'-P energy: -50.177
bonds (distance) P-C4' energy: -53.851
flat angles C4'-P-C4' energy: -61.355
flat angles P-C4'-P energy: -32.206
tors. eta vs tors. theta energy: -46.165
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -810.025840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.025840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.158406 (E_RNA)
where:
Base-Base interactions energy: -584.579
where: short stacking energy: -245.801
Base-Backbone interact. energy: -0.113
local terms energy: -227.466253
where:
bonds (distance) C4'-P energy: -42.420
bonds (distance) P-C4' energy: -59.039
flat angles C4'-P-C4' energy: -52.794
flat angles P-C4'-P energy: -19.688
tors. eta vs tors. theta energy: -53.525
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1224.696497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.696497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.157639 (E_RNA)
where:
Base-Base interactions energy: -871.547
where: short stacking energy: -351.023
Base-Backbone interact. energy: 3.198
local terms energy: -356.808885
where:
bonds (distance) C4'-P energy: -56.439
bonds (distance) P-C4' energy: -71.503
flat angles C4'-P-C4' energy: -81.786
flat angles P-C4'-P energy: -52.515
tors. eta vs tors. theta energy: -94.566
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1224.753892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.753892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.928111 (E_RNA)
where:
Base-Base interactions energy: -869.566
where: short stacking energy: -350.013
Base-Backbone interact. energy: -0.146
local terms energy: -355.216373
where:
bonds (distance) C4'-P energy: -69.113
bonds (distance) P-C4' energy: -67.625
flat angles C4'-P-C4' energy: -74.732
flat angles P-C4'-P energy: -50.956
tors. eta vs tors. theta energy: -92.791
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1232.589314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.589314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.727022 (E_RNA)
where:
Base-Base interactions energy: -873.609
where: short stacking energy: -349.613
Base-Backbone interact. energy: -0.369
local terms energy: -358.749814
where:
bonds (distance) C4'-P energy: -57.166
bonds (distance) P-C4' energy: -58.997
flat angles C4'-P-C4' energy: -81.626
flat angles P-C4'-P energy: -56.078
tors. eta vs tors. theta energy: -104.883
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1122.094105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.094105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.358029 (E_RNA)
where:
Base-Base interactions energy: -783.424
where: short stacking energy: -321.045
Base-Backbone interact. energy: -1.728
local terms energy: -337.205613
where:
bonds (distance) C4'-P energy: -55.173
bonds (distance) P-C4' energy: -64.272
flat angles C4'-P-C4' energy: -78.043
flat angles P-C4'-P energy: -55.218
tors. eta vs tors. theta energy: -84.500
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -1051.026975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.026975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.216893 (E_RNA)
where:
Base-Base interactions energy: -734.068
where: short stacking energy: -278.497
Base-Backbone interact. energy: -0.653
local terms energy: -316.496331
where:
bonds (distance) C4'-P energy: -64.635
bonds (distance) P-C4' energy: -57.679
flat angles C4'-P-C4' energy: -77.356
flat angles P-C4'-P energy: -50.327
tors. eta vs tors. theta energy: -66.499
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -1041.564131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.564131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.944110 (E_RNA)
where:
Base-Base interactions energy: -738.254
where: short stacking energy: -295.503
Base-Backbone interact. energy: -0.111
local terms energy: -304.579387
where:
bonds (distance) C4'-P energy: -59.376
bonds (distance) P-C4' energy: -65.305
flat angles C4'-P-C4' energy: -66.476
flat angles P-C4'-P energy: -40.946
tors. eta vs tors. theta energy: -72.476
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: 1
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -918.291231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.291231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.927487 (E_RNA)
where:
Base-Base interactions energy: -616.678
where: short stacking energy: -254.160
Base-Backbone interact. energy: -0.806
local terms energy: -302.443463
where:
bonds (distance) C4'-P energy: -65.584
bonds (distance) P-C4' energy: -61.308
flat angles C4'-P-C4' energy: -64.101
flat angles P-C4'-P energy: -45.139
tors. eta vs tors. theta energy: -66.312
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -905.217384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.217384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.353148 (E_RNA)
where:
Base-Base interactions energy: -633.436
where: short stacking energy: -261.770
Base-Backbone interact. energy: 0.714
local terms energy: -273.631078
where:
bonds (distance) C4'-P energy: -50.473
bonds (distance) P-C4' energy: -56.478
flat angles C4'-P-C4' energy: -68.535
flat angles P-C4'-P energy: -42.378
tors. eta vs tors. theta energy: -55.767
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -844.329259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.329259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.319243 (E_RNA)
where:
Base-Base interactions energy: -575.917
where: short stacking energy: -237.590
Base-Backbone interact. energy: -4.173
local terms energy: -266.595758
where:
bonds (distance) C4'-P energy: -52.488
bonds (distance) P-C4' energy: -56.778
flat angles C4'-P-C4' energy: -56.767
flat angles P-C4'-P energy: -44.468
tors. eta vs tors. theta energy: -56.096
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -779.455953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.455953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.576924 (E_RNA)
where:
Base-Base interactions energy: -535.800
where: short stacking energy: -225.229
Base-Backbone interact. energy: -2.121
local terms energy: -246.655497
where:
bonds (distance) C4'-P energy: -44.601
bonds (distance) P-C4' energy: -61.699
flat angles C4'-P-C4' energy: -48.587
flat angles P-C4'-P energy: -41.533
tors. eta vs tors. theta energy: -50.234
Dist. restrs. and SS energy: 5.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1246.178784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.178784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.680116 (E_RNA)
where:
Base-Base interactions energy: -878.541
where: short stacking energy: -376.603
Base-Backbone interact. energy: -0.078
local terms energy: -368.061178
where:
bonds (distance) C4'-P energy: -55.373
bonds (distance) P-C4' energy: -70.787
flat angles C4'-P-C4' energy: -78.577
flat angles P-C4'-P energy: -58.807
tors. eta vs tors. theta energy: -104.517
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1244.471469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.471469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.383706 (E_RNA)
where:
Base-Base interactions energy: -871.413
where: short stacking energy: -360.953
Base-Backbone interact. energy: -0.394
local terms energy: -373.576721
where:
bonds (distance) C4'-P energy: -67.947
bonds (distance) P-C4' energy: -69.227
flat angles C4'-P-C4' energy: -73.463
flat angles P-C4'-P energy: -56.458
tors. eta vs tors. theta energy: -106.481
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1214.308783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.308783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.728610 (E_RNA)
where:
Base-Base interactions energy: -858.459
where: short stacking energy: -346.282
Base-Backbone interact. energy: -1.762
local terms energy: -354.507469
where:
bonds (distance) C4'-P energy: -59.069
bonds (distance) P-C4' energy: -72.323
flat angles C4'-P-C4' energy: -73.126
flat angles P-C4'-P energy: -51.960
tors. eta vs tors. theta energy: -98.029
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1102.457931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.457931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.483832 (E_RNA)
where:
Base-Base interactions energy: -782.207
where: short stacking energy: -304.775
Base-Backbone interact. energy: -0.804
local terms energy: -319.472384
where:
bonds (distance) C4'-P energy: -58.365
bonds (distance) P-C4' energy: -69.836
flat angles C4'-P-C4' energy: -80.454
flat angles P-C4'-P energy: -40.077
tors. eta vs tors. theta energy: -70.740
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -1026.485002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.485002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.958320 (E_RNA)
where:
Base-Base interactions energy: -739.469
where: short stacking energy: -276.314
Base-Backbone interact. energy: -0.351
local terms energy: -287.663060
where:
bonds (distance) C4'-P energy: -61.267
bonds (distance) P-C4' energy: -49.556
flat angles C4'-P-C4' energy: -65.716
flat angles P-C4'-P energy: -47.146
tors. eta vs tors. theta energy: -63.978
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -1017.702024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.702024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.577362 (E_RNA)
where:
Base-Base interactions energy: -709.582
where: short stacking energy: -281.531
Base-Backbone interact. energy: 0.497
local terms energy: -309.890163
where:
bonds (distance) C4'-P energy: -62.341
bonds (distance) P-C4' energy: -57.932
flat angles C4'-P-C4' energy: -71.264
flat angles P-C4'-P energy: -42.964
tors. eta vs tors. theta energy: -75.389
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -914.356669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.356669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.735729 (E_RNA)
where:
Base-Base interactions energy: -634.788
where: short stacking energy: -253.168
Base-Backbone interact. energy: -0.258
local terms energy: -279.688938
where:
bonds (distance) C4'-P energy: -52.648
bonds (distance) P-C4' energy: -62.308
flat angles C4'-P-C4' energy: -64.187
flat angles P-C4'-P energy: -40.491
tors. eta vs tors. theta energy: -60.054
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -918.058076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.058076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.042278 (E_RNA)
where:
Base-Base interactions energy: -653.465
where: short stacking energy: -261.913
Base-Backbone interact. energy: -0.163
local terms energy: -265.414676
where:
bonds (distance) C4'-P energy: -58.494
bonds (distance) P-C4' energy: -56.324
flat angles C4'-P-C4' energy: -51.257
flat angles P-C4'-P energy: -33.219
tors. eta vs tors. theta energy: -66.120
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -858.440574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.440574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.750050 (E_RNA)
where:
Base-Base interactions energy: -606.630
where: short stacking energy: -245.778
Base-Backbone interact. energy: -1.054
local terms energy: -255.066007
where:
bonds (distance) C4'-P energy: -46.595
bonds (distance) P-C4' energy: -59.968
flat angles C4'-P-C4' energy: -53.464
flat angles P-C4'-P energy: -40.144
tors. eta vs tors. theta energy: -54.895
Dist. restrs. and SS energy: 4.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -791.698804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.698804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.207200 (E_RNA)
where:
Base-Base interactions energy: -547.356
where: short stacking energy: -222.964
Base-Backbone interact. energy: -0.508
local terms energy: -249.342927
where:
bonds (distance) C4'-P energy: -49.311
bonds (distance) P-C4' energy: -50.336
flat angles C4'-P-C4' energy: -60.724
flat angles P-C4'-P energy: -35.453
tors. eta vs tors. theta energy: -53.519
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: 1, replica: 7
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1265.858113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.858113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.495426 (E_RNA)
where:
Base-Base interactions energy: -897.650
where: short stacking energy: -371.813
Base-Backbone interact. energy: 0.314
local terms energy: -369.159694
where:
bonds (distance) C4'-P energy: -69.032
bonds (distance) P-C4' energy: -73.080
flat angles C4'-P-C4' energy: -69.151
flat angles P-C4'-P energy: -48.534
tors. eta vs tors. theta energy: -109.362
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1214.280062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.280062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.746029 (E_RNA)
where:
Base-Base interactions energy: -864.509
where: short stacking energy: -357.776
Base-Backbone interact. energy: -1.806
local terms energy: -348.431085
where:
bonds (distance) C4'-P energy: -65.779
bonds (distance) P-C4' energy: -69.394
flat angles C4'-P-C4' energy: -74.125
flat angles P-C4'-P energy: -41.461
tors. eta vs tors. theta energy: -97.672
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1195.912162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.912162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.797218 (E_RNA)
where:
Base-Base interactions energy: -840.221
where: short stacking energy: -331.355
Base-Backbone interact. energy: -1.161
local terms energy: -355.415995
where:
bonds (distance) C4'-P energy: -63.841
bonds (distance) P-C4' energy: -58.655
flat angles C4'-P-C4' energy: -72.101
flat angles P-C4'-P energy: -57.247
tors. eta vs tors. theta energy: -103.573
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1154.134173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.134173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.848121 (E_RNA)
where:
Base-Base interactions energy: -811.635
where: short stacking energy: -343.648
Base-Backbone interact. energy: -0.674
local terms energy: -342.539541
where:
bonds (distance) C4'-P energy: -57.773
bonds (distance) P-C4' energy: -62.996
flat angles C4'-P-C4' energy: -76.134
flat angles P-C4'-P energy: -52.328
tors. eta vs tors. theta energy: -93.309
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -1075.820956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.820956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.542973 (E_RNA)
where:
Base-Base interactions energy: -735.244
where: short stacking energy: -304.792
Base-Backbone interact. energy: 0.796
local terms energy: -342.276369
where:
bonds (distance) C4'-P energy: -63.681
bonds (distance) P-C4' energy: -70.373
flat angles C4'-P-C4' energy: -65.825
flat angles P-C4'-P energy: -50.472
tors. eta vs tors. theta energy: -91.925
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -1027.691087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.691087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.050577 (E_RNA)
where:
Base-Base interactions energy: -722.109
where: short stacking energy: -298.515
Base-Backbone interact. energy: -1.333
local terms energy: -304.608672
where:
bonds (distance) C4'-P energy: -45.107
bonds (distance) P-C4' energy: -71.871
flat angles C4'-P-C4' energy: -70.462
flat angles P-C4'-P energy: -42.557
tors. eta vs tors. theta energy: -74.611
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -934.660464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.660464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.985991 (E_RNA)
where:
Base-Base interactions energy: -636.875
where: short stacking energy: -257.110
Base-Backbone interact. energy: -2.184
local terms energy: -296.927377
where:
bonds (distance) C4'-P energy: -55.067
bonds (distance) P-C4' energy: -61.410
flat angles C4'-P-C4' energy: -68.881
flat angles P-C4'-P energy: -46.237
tors. eta vs tors. theta energy: -65.332
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: 8, replica: 1
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -904.957962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.957962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.749931 (E_RNA)
where:
Base-Base interactions energy: -615.004
where: short stacking energy: -255.335
Base-Backbone interact. energy: -1.001
local terms energy: -289.745166
where:
bonds (distance) C4'-P energy: -60.497
bonds (distance) P-C4' energy: -63.041
flat angles C4'-P-C4' energy: -64.391
flat angles P-C4'-P energy: -41.667
tors. eta vs tors. theta energy: -60.149
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -860.773581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.773581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.604002 (E_RNA)
where:
Base-Base interactions energy: -596.100
where: short stacking energy: -245.592
Base-Backbone interact. energy: -1.738
local terms energy: -266.765426
where:
bonds (distance) C4'-P energy: -54.236
bonds (distance) P-C4' energy: -62.436
flat angles C4'-P-C4' energy: -51.445
flat angles P-C4'-P energy: -47.859
tors. eta vs tors. theta energy: -50.788
Dist. restrs. and SS energy: 3.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -794.794213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.794213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.641163 (E_RNA)
where:
Base-Base interactions energy: -563.348
where: short stacking energy: -232.909
Base-Backbone interact. energy: -0.173
local terms energy: -239.119654
where:
bonds (distance) C4'-P energy: -54.436
bonds (distance) P-C4' energy: -54.323
flat angles C4'-P-C4' energy: -49.759
flat angles P-C4'-P energy: -35.674
tors. eta vs tors. theta energy: -44.928
Dist. restrs. and SS energy: 7.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1260.901259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.901259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.007928 (E_RNA)
where:
Base-Base interactions energy: -888.796
where: short stacking energy: -364.612
Base-Backbone interact. energy: -0.426
local terms energy: -371.786063
where:
bonds (distance) C4'-P energy: -68.867
bonds (distance) P-C4' energy: -72.226
flat angles C4'-P-C4' energy: -76.921
flat angles P-C4'-P energy: -48.189
tors. eta vs tors. theta energy: -105.584
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1205.428318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.428318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.763450 (E_RNA)
where:
Base-Base interactions energy: -842.442
where: short stacking energy: -345.530
Base-Backbone interact. energy: -2.143
local terms energy: -361.179166
where:
bonds (distance) C4'-P energy: -69.143
bonds (distance) P-C4' energy: -67.484
flat angles C4'-P-C4' energy: -78.938
flat angles P-C4'-P energy: -48.449
tors. eta vs tors. theta energy: -97.165
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1188.964551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.964551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.195209 (E_RNA)
where:
Base-Base interactions energy: -851.926
where: short stacking energy: -332.319
Base-Backbone interact. energy: -0.540
local terms energy: -336.743110
where:
bonds (distance) C4'-P energy: -64.955
bonds (distance) P-C4' energy: -62.525
flat angles C4'-P-C4' energy: -63.321
flat angles P-C4'-P energy: -48.660
tors. eta vs tors. theta energy: -97.281
Dist. restrs. and SS energy: 0.231 (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: 10
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1141.876809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.876809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.195724 (E_RNA)
where:
Base-Base interactions energy: -805.248
where: short stacking energy: -334.109
Base-Backbone interact. energy: -2.430
local terms energy: -334.517558
where:
bonds (distance) C4'-P energy: -59.969
bonds (distance) P-C4' energy: -58.746
flat angles C4'-P-C4' energy: -71.599
flat angles P-C4'-P energy: -57.680
tors. eta vs tors. theta energy: -86.524
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1048.385647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.385647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.938168 (E_RNA)
where:
Base-Base interactions energy: -736.947
where: short stacking energy: -304.240
Base-Backbone interact. energy: -1.424
local terms energy: -310.648597
where:
bonds (distance) C4'-P energy: -60.453
bonds (distance) P-C4' energy: -54.785
flat angles C4'-P-C4' energy: -67.406
flat angles P-C4'-P energy: -49.085
tors. eta vs tors. theta energy: -78.919
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -998.763660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.763660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.306796 (E_RNA)
where:
Base-Base interactions energy: -689.223
where: short stacking energy: -282.210
Base-Backbone interact. energy: -2.693
local terms energy: -307.391071
where:
bonds (distance) C4'-P energy: -54.344
bonds (distance) P-C4' energy: -68.264
flat angles C4'-P-C4' energy: -70.802
flat angles P-C4'-P energy: -32.942
tors. eta vs tors. theta energy: -81.039
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -915.758200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.758200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.351134 (E_RNA)
where:
Base-Base interactions energy: -625.753
where: short stacking energy: -249.884
Base-Backbone interact. energy: 0.216
local terms energy: -290.814307
where:
bonds (distance) C4'-P energy: -61.547
bonds (distance) P-C4' energy: -63.112
flat angles C4'-P-C4' energy: -72.350
flat angles P-C4'-P energy: -30.668
tors. eta vs tors. theta energy: -63.139
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -893.668824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.668824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.508337 (E_RNA)
where:
Base-Base interactions energy: -600.896
where: short stacking energy: -248.146
Base-Backbone interact. energy: -0.666
local terms energy: -293.946431
where:
bonds (distance) C4'-P energy: -62.675
bonds (distance) P-C4' energy: -63.253
flat angles C4'-P-C4' energy: -57.395
flat angles P-C4'-P energy: -45.523
tors. eta vs tors. theta energy: -65.100
Dist. restrs. and SS energy: 1.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -855.288254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.288254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.142268 (E_RNA)
where:
Base-Base interactions energy: -606.314
where: short stacking energy: -240.140
Base-Backbone interact. energy: -1.798
local terms energy: -249.029977
where:
bonds (distance) C4'-P energy: -44.268
bonds (distance) P-C4' energy: -58.505
flat angles C4'-P-C4' energy: -61.146
flat angles P-C4'-P energy: -36.276
tors. eta vs tors. theta energy: -48.835
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: 10, replica: 5
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -793.689840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.689840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.483620 (E_RNA)
where:
Base-Base interactions energy: -549.339
where: short stacking energy: -208.574
Base-Backbone interact. energy: 1.730
local terms energy: -249.874899
where:
bonds (distance) C4'-P energy: -61.174
bonds (distance) P-C4' energy: -55.043
flat angles C4'-P-C4' energy: -53.860
flat angles P-C4'-P energy: -32.233
tors. eta vs tors. theta energy: -47.564
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: 1, replica: 7
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1265.129179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.129179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.460554 (E_RNA)
where:
Base-Base interactions energy: -894.810
where: short stacking energy: -357.094
Base-Backbone interact. energy: -0.033
local terms energy: -370.617417
where:
bonds (distance) C4'-P energy: -69.470
bonds (distance) P-C4' energy: -73.518
flat angles C4'-P-C4' energy: -73.825
flat angles P-C4'-P energy: -58.721
tors. eta vs tors. theta energy: -95.084
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1206.275541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.275541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.626653 (E_RNA)
where:
Base-Base interactions energy: -855.447
where: short stacking energy: -348.964
Base-Backbone interact. energy: -1.201
local terms energy: -349.978428
where:
bonds (distance) C4'-P energy: -64.258
bonds (distance) P-C4' energy: -61.143
flat angles C4'-P-C4' energy: -74.329
flat angles P-C4'-P energy: -53.753
tors. eta vs tors. theta energy: -96.495
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1195.509260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.509260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.910327 (E_RNA)
where:
Base-Base interactions energy: -844.361
where: short stacking energy: -345.831
Base-Backbone interact. energy: 1.495
local terms energy: -353.044615
where:
bonds (distance) C4'-P energy: -65.138
bonds (distance) P-C4' energy: -67.175
flat angles C4'-P-C4' energy: -69.147
flat angles P-C4'-P energy: -56.937
tors. eta vs tors. theta energy: -94.648
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1133.970952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.970952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.961935 (E_RNA)
where:
Base-Base interactions energy: -800.859
where: short stacking energy: -296.903
Base-Backbone interact. energy: -1.534
local terms energy: -332.569377
where:
bonds (distance) C4'-P energy: -63.980
bonds (distance) P-C4' energy: -68.758
flat angles C4'-P-C4' energy: -68.828
flat angles P-C4'-P energy: -48.470
tors. eta vs tors. theta energy: -82.533
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1046.307766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.307766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.569969 (E_RNA)
where:
Base-Base interactions energy: -723.175
where: short stacking energy: -290.304
Base-Backbone interact. energy: 0.226
local terms energy: -324.620960
where:
bonds (distance) C4'-P energy: -64.400
bonds (distance) P-C4' energy: -56.470
flat angles C4'-P-C4' energy: -71.495
flat angles P-C4'-P energy: -50.785
tors. eta vs tors. theta energy: -81.471
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -969.313004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.313004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.937630 (E_RNA)
where:
Base-Base interactions energy: -681.910
where: short stacking energy: -278.234
Base-Backbone interact. energy: -0.197
local terms energy: -287.830874
where:
bonds (distance) C4'-P energy: -48.570
bonds (distance) P-C4' energy: -61.394
flat angles C4'-P-C4' energy: -72.771
flat angles P-C4'-P energy: -37.630
tors. eta vs tors. theta energy: -67.466
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -945.628050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.628050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.232553 (E_RNA)
where:
Base-Base interactions energy: -641.376
where: short stacking energy: -280.194
Base-Backbone interact. energy: -1.049
local terms energy: -304.807788
where:
bonds (distance) C4'-P energy: -56.967
bonds (distance) P-C4' energy: -58.778
flat angles C4'-P-C4' energy: -67.443
flat angles P-C4'-P energy: -40.132
tors. eta vs tors. theta energy: -81.488
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -895.655069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.655069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.292165 (E_RNA)
where:
Base-Base interactions energy: -634.060
where: short stacking energy: -262.386
Base-Backbone interact. energy: 0.396
local terms energy: -263.628234
where:
bonds (distance) C4'-P energy: -53.402
bonds (distance) P-C4' energy: -58.453
flat angles C4'-P-C4' energy: -55.865
flat angles P-C4'-P energy: -29.457
tors. eta vs tors. theta energy: -66.452
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: 9, replica: 3
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -830.465785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.465785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.239187 (E_RNA)
where:
Base-Base interactions energy: -576.417
where: short stacking energy: -213.964
Base-Backbone interact. energy: 1.253
local terms energy: -259.074439
where:
bonds (distance) C4'-P energy: -59.335
bonds (distance) P-C4' energy: -60.548
flat angles C4'-P-C4' energy: -54.714
flat angles P-C4'-P energy: -35.092
tors. eta vs tors. theta energy: -49.384
Dist. restrs. and SS energy: 3.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -785.800785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.800785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.044726 (E_RNA)
where:
Base-Base interactions energy: -555.358
where: short stacking energy: -226.727
Base-Backbone interact. energy: -1.109
local terms energy: -233.577071
where:
bonds (distance) C4'-P energy: -58.397
bonds (distance) P-C4' energy: -45.277
flat angles C4'-P-C4' energy: -62.052
flat angles P-C4'-P energy: -32.594
tors. eta vs tors. theta energy: -35.257
Dist. restrs. and SS energy: 4.244 (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: 7
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1254.574952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.574952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.910628 (E_RNA)
where:
Base-Base interactions energy: -883.115
where: short stacking energy: -359.310
Base-Backbone interact. energy: 0.230
local terms energy: -372.026081
where:
bonds (distance) C4'-P energy: -72.390
bonds (distance) P-C4' energy: -67.658
flat angles C4'-P-C4' energy: -78.158
flat angles P-C4'-P energy: -52.762
tors. eta vs tors. theta energy: -101.057
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1230.012025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.012025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.357576 (E_RNA)
where:
Base-Base interactions energy: -857.685
where: short stacking energy: -363.311
Base-Backbone interact. energy: 0.611
local terms energy: -373.283189
where:
bonds (distance) C4'-P energy: -69.953
bonds (distance) P-C4' energy: -60.720
flat angles C4'-P-C4' energy: -80.670
flat angles P-C4'-P energy: -57.909
tors. eta vs tors. theta energy: -104.032
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -1186.817260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.817260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.419257 (E_RNA)
where:
Base-Base interactions energy: -840.023
where: short stacking energy: -356.956
Base-Backbone interact. energy: -1.993
local terms energy: -345.403351
where:
bonds (distance) C4'-P energy: -56.465
bonds (distance) P-C4' energy: -67.526
flat angles C4'-P-C4' energy: -72.431
flat angles P-C4'-P energy: -50.809
tors. eta vs tors. theta energy: -98.172
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1134.688729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.688729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.815150 (E_RNA)
where:
Base-Base interactions energy: -808.042
where: short stacking energy: -344.190
Base-Backbone interact. energy: -2.009
local terms energy: -324.764248
where:
bonds (distance) C4'-P energy: -60.028
bonds (distance) P-C4' energy: -55.372
flat angles C4'-P-C4' energy: -66.031
flat angles P-C4'-P energy: -45.655
tors. eta vs tors. theta energy: -97.678
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -1043.093266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.093266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.738304 (E_RNA)
where:
Base-Base interactions energy: -736.505
where: short stacking energy: -300.881
Base-Backbone interact. energy: -0.849
local terms energy: -307.198423
where:
bonds (distance) C4'-P energy: -63.124
bonds (distance) P-C4' energy: -60.579
flat angles C4'-P-C4' energy: -66.069
flat angles P-C4'-P energy: -43.731
tors. eta vs tors. theta energy: -73.697
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -938.717064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.717064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.862559 (E_RNA)
where:
Base-Base interactions energy: -641.354
where: short stacking energy: -261.516
Base-Backbone interact. energy: -1.083
local terms energy: -297.424984
where:
bonds (distance) C4'-P energy: -58.038
bonds (distance) P-C4' energy: -65.692
flat angles C4'-P-C4' energy: -64.434
flat angles P-C4'-P energy: -40.420
tors. eta vs tors. theta energy: -68.841
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: 7, replica: 2
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -953.089815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.089815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.831278 (E_RNA)
where:
Base-Base interactions energy: -632.859
where: short stacking energy: -265.756
Base-Backbone interact. energy: -1.844
local terms energy: -319.129093
where:
bonds (distance) C4'-P energy: -58.978
bonds (distance) P-C4' energy: -67.671
flat angles C4'-P-C4' energy: -66.643
flat angles P-C4'-P energy: -56.328
tors. eta vs tors. theta energy: -69.509
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -883.890785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.890785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.664471 (E_RNA)
where:
Base-Base interactions energy: -612.976
where: short stacking energy: -247.761
Base-Backbone interact. energy: -0.297
local terms energy: -271.391872
where:
bonds (distance) C4'-P energy: -49.216
bonds (distance) P-C4' energy: -61.160
flat angles C4'-P-C4' energy: -56.693
flat angles P-C4'-P energy: -44.323
tors. eta vs tors. theta energy: -60.000
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -788.792449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.792449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.300700 (E_RNA)
where:
Base-Base interactions energy: -536.567
where: short stacking energy: -215.342
Base-Backbone interact. energy: 0.679
local terms energy: -256.412825
where:
bonds (distance) C4'-P energy: -53.890
bonds (distance) P-C4' energy: -54.067
flat angles C4'-P-C4' energy: -60.240
flat angles P-C4'-P energy: -37.151
tors. eta vs tors. theta energy: -51.065
Dist. restrs. and SS energy: 3.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -797.226359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.226359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.821379 (E_RNA)
where:
Base-Base interactions energy: -546.694
where: short stacking energy: -219.034
Base-Backbone interact. energy: 3.179
local terms energy: -256.305601
where:
bonds (distance) C4'-P energy: -44.346
bonds (distance) P-C4' energy: -55.129
flat angles C4'-P-C4' energy: -63.297
flat angles P-C4'-P energy: -44.916
tors. eta vs tors. theta energy: -48.618
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: 1, replica: 7
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1271.418330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.418330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.400504 (E_RNA)
where:
Base-Base interactions energy: -901.152
where: short stacking energy: -360.039
Base-Backbone interact. energy: -0.436
local terms energy: -370.813034
where:
bonds (distance) C4'-P energy: -61.825
bonds (distance) P-C4' energy: -72.233
flat angles C4'-P-C4' energy: -79.010
flat angles P-C4'-P energy: -53.741
tors. eta vs tors. theta energy: -104.005
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1200.529022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.529022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.770374 (E_RNA)
where:
Base-Base interactions energy: -852.135
where: short stacking energy: -343.366
Base-Backbone interact. energy: -2.388
local terms energy: -347.247212
where:
bonds (distance) C4'-P energy: -62.845
bonds (distance) P-C4' energy: -69.108
flat angles C4'-P-C4' energy: -75.757
flat angles P-C4'-P energy: -41.354
tors. eta vs tors. theta energy: -98.182
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: 9
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1208.169366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.169366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.678344 (E_RNA)
where:
Base-Base interactions energy: -863.695
where: short stacking energy: -358.794
Base-Backbone interact. energy: 0.192
local terms energy: -345.175810
where:
bonds (distance) C4'-P energy: -54.066
bonds (distance) P-C4' energy: -64.708
flat angles C4'-P-C4' energy: -81.031
flat angles P-C4'-P energy: -46.832
tors. eta vs tors. theta energy: -98.539
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -1117.413142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.413142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.283718 (E_RNA)
where:
Base-Base interactions energy: -772.848
where: short stacking energy: -327.025
Base-Backbone interact. energy: 0.823
local terms energy: -346.258838
where:
bonds (distance) C4'-P energy: -56.264
bonds (distance) P-C4' energy: -65.796
flat angles C4'-P-C4' energy: -77.152
flat angles P-C4'-P energy: -50.540
tors. eta vs tors. theta energy: -96.506
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -1051.582240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.582240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.088188 (E_RNA)
where:
Base-Base interactions energy: -733.393
where: short stacking energy: -299.805
Base-Backbone interact. energy: -1.762
local terms energy: -317.262464
where:
bonds (distance) C4'-P energy: -61.401
bonds (distance) P-C4' energy: -68.700
flat angles C4'-P-C4' energy: -66.360
flat angles P-C4'-P energy: -49.083
tors. eta vs tors. theta energy: -71.719
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -954.667524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.667524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.152961 (E_RNA)
where:
Base-Base interactions energy: -652.873
where: short stacking energy: -266.056
Base-Backbone interact. energy: -1.436
local terms energy: -300.843578
where:
bonds (distance) C4'-P energy: -55.161
bonds (distance) P-C4' energy: -65.129
flat angles C4'-P-C4' energy: -65.685
flat angles P-C4'-P energy: -41.720
tors. eta vs tors. theta energy: -73.149
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -927.742107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.742107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.844371 (E_RNA)
where:
Base-Base interactions energy: -651.537
where: short stacking energy: -270.512
Base-Backbone interact. energy: 2.660
local terms energy: -279.966690
where:
bonds (distance) C4'-P energy: -49.144
bonds (distance) P-C4' energy: -61.485
flat angles C4'-P-C4' energy: -57.863
flat angles P-C4'-P energy: -44.527
tors. eta vs tors. theta energy: -66.948
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -873.198728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.198728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.630386 (E_RNA)
where:
Base-Base interactions energy: -606.613
where: short stacking energy: -252.739
Base-Backbone interact. energy: -0.748
local terms energy: -267.269534
where:
bonds (distance) C4'-P energy: -50.981
bonds (distance) P-C4' energy: -57.758
flat angles C4'-P-C4' energy: -51.846
flat angles P-C4'-P energy: -44.877
tors. eta vs tors. theta energy: -61.807
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -791.015577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.015577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.767447 (E_RNA)
where:
Base-Base interactions energy: -536.259
where: short stacking energy: -227.669
Base-Backbone interact. energy: -1.934
local terms energy: -264.574365
where:
bonds (distance) C4'-P energy: -68.780
bonds (distance) P-C4' energy: -59.723
flat angles C4'-P-C4' energy: -58.622
flat angles P-C4'-P energy: -32.765
tors. eta vs tors. theta energy: -44.685
Dist. restrs. and SS energy: 11.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -776.978654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.978654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.835556 (E_RNA)
where:
Base-Base interactions energy: -537.822
where: short stacking energy: -223.923
Base-Backbone interact. energy: 1.842
local terms energy: -245.855852
where:
bonds (distance) C4'-P energy: -44.131
bonds (distance) P-C4' energy: -53.398
flat angles C4'-P-C4' energy: -62.383
flat angles P-C4'-P energy: -32.637
tors. eta vs tors. theta energy: -53.307
Dist. restrs. and SS energy: 4.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1262.197023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.197023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.696482 (E_RNA)
where:
Base-Base interactions energy: -873.308
where: short stacking energy: -361.920
Base-Backbone interact. energy: -1.085
local terms energy: -388.303462
where:
bonds (distance) C4'-P energy: -73.926
bonds (distance) P-C4' energy: -71.724
flat angles C4'-P-C4' energy: -80.371
flat angles P-C4'-P energy: -54.034
tors. eta vs tors. theta energy: -108.249
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1219.376092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.376092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.036644 (E_RNA)
where:
Base-Base interactions energy: -850.560
where: short stacking energy: -339.331
Base-Backbone interact. energy: -0.850
local terms energy: -368.627368
where:
bonds (distance) C4'-P energy: -67.419
bonds (distance) P-C4' energy: -72.511
flat angles C4'-P-C4' energy: -79.042
flat angles P-C4'-P energy: -54.801
tors. eta vs tors. theta energy: -94.854
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1176.378447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.378447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.840535 (E_RNA)
where:
Base-Base interactions energy: -840.522
where: short stacking energy: -331.724
Base-Backbone interact. energy: -2.624
local terms energy: -333.694505
where:
bonds (distance) C4'-P energy: -51.121
bonds (distance) P-C4' energy: -65.033
flat angles C4'-P-C4' energy: -74.608
flat angles P-C4'-P energy: -48.669
tors. eta vs tors. theta energy: -94.263
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -1179.337584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.337584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.412395 (E_RNA)
where:
Base-Base interactions energy: -836.788
where: short stacking energy: -346.373
Base-Backbone interact. energy: 1.770
local terms energy: -345.393681
where:
bonds (distance) C4'-P energy: -56.376
bonds (distance) P-C4' energy: -62.060
flat angles C4'-P-C4' energy: -72.626
flat angles P-C4'-P energy: -56.127
tors. eta vs tors. theta energy: -98.204
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1027.748697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.748697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.411098 (E_RNA)
where:
Base-Base interactions energy: -707.005
where: short stacking energy: -287.839
Base-Backbone interact. energy: 0.612
local terms energy: -322.122579
where:
bonds (distance) C4'-P energy: -68.159
bonds (distance) P-C4' energy: -66.098
flat angles C4'-P-C4' energy: -74.605
flat angles P-C4'-P energy: -47.294
tors. eta vs tors. theta energy: -65.967
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -954.304629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.304629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.866172 (E_RNA)
where:
Base-Base interactions energy: -655.468
where: short stacking energy: -274.549
Base-Backbone interact. energy: 2.077
local terms energy: -301.475245
where:
bonds (distance) C4'-P energy: -58.812
bonds (distance) P-C4' energy: -58.239
flat angles C4'-P-C4' energy: -65.218
flat angles P-C4'-P energy: -50.360
tors. eta vs tors. theta energy: -68.846
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -923.896896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.896896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.438694 (E_RNA)
where:
Base-Base interactions energy: -651.384
where: short stacking energy: -271.775
Base-Backbone interact. energy: -0.828
local terms energy: -272.226536
where:
bonds (distance) C4'-P energy: -48.738
bonds (distance) P-C4' energy: -49.767
flat angles C4'-P-C4' energy: -64.484
flat angles P-C4'-P energy: -36.399
tors. eta vs tors. theta energy: -72.839
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -899.584234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.584234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.640599 (E_RNA)
where:
Base-Base interactions energy: -638.901
where: short stacking energy: -260.123
Base-Backbone interact. energy: -1.241
local terms energy: -261.238074
where:
bonds (distance) C4'-P energy: -35.455
bonds (distance) P-C4' energy: -54.586
flat angles C4'-P-C4' energy: -62.402
flat angles P-C4'-P energy: -42.559
tors. eta vs tors. theta energy: -66.236
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -785.385956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.385956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.936594 (E_RNA)
where:
Base-Base interactions energy: -546.731
where: short stacking energy: -238.549
Base-Backbone interact. energy: 2.572
local terms energy: -244.777588
where:
bonds (distance) C4'-P energy: -42.056
bonds (distance) P-C4' energy: -48.409
flat angles C4'-P-C4' energy: -63.354
flat angles P-C4'-P energy: -35.697
tors. eta vs tors. theta energy: -55.262
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: 10, replica: 5
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -777.865598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.865598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.572669 (E_RNA)
where:
Base-Base interactions energy: -532.885
where: short stacking energy: -201.210
Base-Backbone interact. energy: 1.921
local terms energy: -252.608510
where:
bonds (distance) C4'-P energy: -40.918
bonds (distance) P-C4' energy: -66.247
flat angles C4'-P-C4' energy: -60.425
flat angles P-C4'-P energy: -45.155
tors. eta vs tors. theta energy: -39.863
Dist. restrs. and SS energy: 5.707 (S_DIST_RNA)
chem. 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: -1245.532194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.532194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.933074 (E_RNA)
where:
Base-Base interactions energy: -876.503
where: short stacking energy: -356.525
Base-Backbone interact. energy: -0.466
local terms energy: -368.964650
where:
bonds (distance) C4'-P energy: -60.374
bonds (distance) P-C4' energy: -61.062
flat angles C4'-P-C4' energy: -84.538
flat angles P-C4'-P energy: -60.645
tors. eta vs tors. theta energy: -102.345
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1231.940304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.940304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.540526 (E_RNA)
where:
Base-Base interactions energy: -875.480
where: short stacking energy: -347.296
Base-Backbone interact. energy: -2.100
local terms energy: -354.960796
where:
bonds (distance) C4'-P energy: -55.845
bonds (distance) P-C4' energy: -67.349
flat angles C4'-P-C4' energy: -73.178
flat angles P-C4'-P energy: -57.951
tors. eta vs tors. theta energy: -100.638
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1154.115959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.115959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.419816 (E_RNA)
where:
Base-Base interactions energy: -829.446
where: short stacking energy: -329.795
Base-Backbone interact. energy: -1.694
local terms energy: -323.279368
where:
bonds (distance) C4'-P energy: -56.484
bonds (distance) P-C4' energy: -62.152
flat angles C4'-P-C4' energy: -72.034
flat angles P-C4'-P energy: -47.558
tors. eta vs tors. theta energy: -85.051
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1137.240957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.240957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.663139 (E_RNA)
where:
Base-Base interactions energy: -797.393
where: short stacking energy: -315.394
Base-Backbone interact. energy: -0.441
local terms energy: -339.828367
where:
bonds (distance) C4'-P energy: -59.941
bonds (distance) P-C4' energy: -75.451
flat angles C4'-P-C4' energy: -67.793
flat angles P-C4'-P energy: -49.523
tors. eta vs tors. theta energy: -87.120
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -1050.870827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.870827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.933044 (E_RNA)
where:
Base-Base interactions energy: -730.864
where: short stacking energy: -307.902
Base-Backbone interact. energy: -0.537
local terms energy: -320.531882
where:
bonds (distance) C4'-P energy: -53.331
bonds (distance) P-C4' energy: -58.440
flat angles C4'-P-C4' energy: -71.679
flat angles P-C4'-P energy: -46.515
tors. eta vs tors. theta energy: -90.568
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -943.691257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.691257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.014329 (E_RNA)
where:
Base-Base interactions energy: -633.889
where: short stacking energy: -268.912
Base-Backbone interact. energy: 0.645
local terms energy: -310.770609
where:
bonds (distance) C4'-P energy: -66.642
bonds (distance) P-C4' energy: -56.249
flat angles C4'-P-C4' energy: -72.281
flat angles P-C4'-P energy: -44.765
tors. eta vs tors. theta energy: -70.833
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -930.810620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.810620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.544706 (E_RNA)
where:
Base-Base interactions energy: -631.182
where: short stacking energy: -272.689
Base-Backbone interact. energy: -0.415
local terms energy: -300.038969
where:
bonds (distance) C4'-P energy: -60.941
bonds (distance) P-C4' energy: -60.032
flat angles C4'-P-C4' energy: -67.570
flat angles P-C4'-P energy: -44.540
tors. eta vs tors. theta energy: -66.956
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -919.621229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.621229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.571387 (E_RNA)
where:
Base-Base interactions energy: -626.260
where: short stacking energy: -249.188
Base-Backbone interact. energy: -0.637
local terms energy: -293.675356
where:
bonds (distance) C4'-P energy: -64.740
bonds (distance) P-C4' energy: -61.372
flat angles C4'-P-C4' energy: -55.868
flat angles P-C4'-P energy: -46.792
tors. eta vs tors. theta energy: -64.903
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -792.417228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.417228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.797627 (E_RNA)
where:
Base-Base interactions energy: -551.894
where: short stacking energy: -231.642
Base-Backbone interact. energy: 7.047
local terms energy: -248.950988
where:
bonds (distance) C4'-P energy: -58.420
bonds (distance) P-C4' energy: -53.866
flat angles C4'-P-C4' energy: -56.856
flat angles P-C4'-P energy: -33.955
tors. eta vs tors. theta energy: -45.854
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: 10, replica: 5
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -842.353078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.353078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.314121 (E_RNA)
where:
Base-Base interactions energy: -593.692
where: short stacking energy: -245.810
Base-Backbone interact. energy: -1.521
local terms energy: -254.101581
where:
bonds (distance) C4'-P energy: -52.194
bonds (distance) P-C4' energy: -51.534
flat angles C4'-P-C4' energy: -60.211
flat angles P-C4'-P energy: -31.636
tors. eta vs tors. theta energy: -58.526
Dist. restrs. and SS energy: 6.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1251.131893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.131893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.495996 (E_RNA)
where:
Base-Base interactions energy: -878.306
where: short stacking energy: -362.353
Base-Backbone interact. energy: 2.697
local terms energy: -375.886478
where:
bonds (distance) C4'-P energy: -67.195
bonds (distance) P-C4' energy: -77.929
flat angles C4'-P-C4' energy: -78.184
flat angles P-C4'-P energy: -43.890
tors. eta vs tors. theta energy: -108.689
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1171.458278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.458278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.589707 (E_RNA)
where:
Base-Base interactions energy: -813.884
where: short stacking energy: -321.223
Base-Backbone interact. energy: -0.636
local terms energy: -359.015557
where:
bonds (distance) C4'-P energy: -65.968
bonds (distance) P-C4' energy: -67.082
flat angles C4'-P-C4' energy: -75.943
flat angles P-C4'-P energy: -55.929
tors. eta vs tors. theta energy: -94.093
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -1197.528174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.528174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.842117 (E_RNA)
where:
Base-Base interactions energy: -846.397
where: short stacking energy: -325.700
Base-Backbone interact. energy: 0.869
local terms energy: -352.313993
where:
bonds (distance) C4'-P energy: -63.843
bonds (distance) P-C4' energy: -66.435
flat angles C4'-P-C4' energy: -73.747
flat angles P-C4'-P energy: -52.894
tors. eta vs tors. theta energy: -95.395
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1117.464147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.464147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.111776 (E_RNA)
where:
Base-Base interactions energy: -781.448
where: short stacking energy: -316.006
Base-Backbone interact. energy: 4.519
local terms energy: -341.182224
where:
bonds (distance) C4'-P energy: -59.226
bonds (distance) P-C4' energy: -69.111
flat angles C4'-P-C4' energy: -71.868
flat angles P-C4'-P energy: -50.599
tors. eta vs tors. theta energy: -90.379
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -1063.300884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.300884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.916671 (E_RNA)
where:
Base-Base interactions energy: -749.691
where: short stacking energy: -314.248
Base-Backbone interact. energy: 0.674
local terms energy: -314.899687
where:
bonds (distance) C4'-P energy: -56.548
bonds (distance) P-C4' energy: -60.789
flat angles C4'-P-C4' energy: -78.722
flat angles P-C4'-P energy: -44.864
tors. eta vs tors. theta energy: -73.977
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -943.677015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.677015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.605553 (E_RNA)
where:
Base-Base interactions energy: -652.537
where: short stacking energy: -273.502
Base-Backbone interact. energy: -0.768
local terms energy: -291.299897
where:
bonds (distance) C4'-P energy: -42.821
bonds (distance) P-C4' energy: -59.671
flat angles C4'-P-C4' energy: -70.651
flat angles P-C4'-P energy: -38.207
tors. eta vs tors. theta energy: -79.949
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: 7, replica: 1
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -907.416077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.416077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.176219 (E_RNA)
where:
Base-Base interactions energy: -632.020
where: short stacking energy: -246.294
Base-Backbone interact. energy: -0.498
local terms energy: -275.658338
where:
bonds (distance) C4'-P energy: -44.911
bonds (distance) P-C4' energy: -57.576
flat angles C4'-P-C4' energy: -59.663
flat angles P-C4'-P energy: -44.767
tors. eta vs tors. theta energy: -68.742
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -902.413833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.413833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.217071 (E_RNA)
where:
Base-Base interactions energy: -632.373
where: short stacking energy: -247.832
Base-Backbone interact. energy: 1.267
local terms energy: -273.110404
where:
bonds (distance) C4'-P energy: -51.964
bonds (distance) P-C4' energy: -70.361
flat angles C4'-P-C4' energy: -56.513
flat angles P-C4'-P energy: -34.299
tors. eta vs tors. theta energy: -59.974
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -801.559210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.559210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.742037 (E_RNA)
where:
Base-Base interactions energy: -564.387
where: short stacking energy: -231.859
Base-Backbone interact. energy: 1.346
local terms energy: -241.700696
where:
bonds (distance) C4'-P energy: -48.378
bonds (distance) P-C4' energy: -56.619
flat angles C4'-P-C4' energy: -59.633
flat angles P-C4'-P energy: -35.133
tors. eta vs tors. theta energy: -41.938
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: 10, replica: 5
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -812.523546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.523546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.325725 (E_RNA)
where:
Base-Base interactions energy: -588.398
where: short stacking energy: -243.851
Base-Backbone interact. energy: 4.599
local terms energy: -233.526233
where:
bonds (distance) C4'-P energy: -35.809
bonds (distance) P-C4' energy: -49.815
flat angles C4'-P-C4' energy: -56.553
flat angles P-C4'-P energy: -32.766
tors. eta vs tors. theta energy: -58.583
Dist. restrs. and SS energy: 4.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1285.303456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.303456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.668381 (E_RNA)
where:
Base-Base interactions energy: -883.727
where: short stacking energy: -363.321
Base-Backbone interact. energy: -0.768
local terms energy: -401.173531
where:
bonds (distance) C4'-P energy: -71.175
bonds (distance) P-C4' energy: -79.738
flat angles C4'-P-C4' energy: -79.553
flat angles P-C4'-P energy: -62.750
tors. eta vs tors. theta energy: -107.957
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1173.774117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.774117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.134044 (E_RNA)
where:
Base-Base interactions energy: -812.160
where: short stacking energy: -333.071
Base-Backbone interact. energy: 1.274
local terms energy: -363.247962
where:
bonds (distance) C4'-P energy: -69.557
bonds (distance) P-C4' energy: -72.202
flat angles C4'-P-C4' energy: -80.643
flat angles P-C4'-P energy: -51.387
tors. eta vs tors. theta energy: -89.460
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1189.766777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.766777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.342459 (E_RNA)
where:
Base-Base interactions energy: -839.618
where: short stacking energy: -328.758
Base-Backbone interact. energy: 2.168
local terms energy: -352.891996
where:
bonds (distance) C4'-P energy: -71.845
bonds (distance) P-C4' energy: -62.612
flat angles C4'-P-C4' energy: -70.348
flat angles P-C4'-P energy: -53.990
tors. eta vs tors. theta energy: -94.097
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -1152.731340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.731340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.201499 (E_RNA)
where:
Base-Base interactions energy: -813.750
where: short stacking energy: -342.572
Base-Backbone interact. energy: -1.540
local terms energy: -337.911246
where:
bonds (distance) C4'-P energy: -64.355
bonds (distance) P-C4' energy: -65.479
flat angles C4'-P-C4' energy: -71.877
flat angles P-C4'-P energy: -41.061
tors. eta vs tors. theta energy: -95.140
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1023.569970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.569970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.228000 (E_RNA)
where:
Base-Base interactions energy: -728.563
where: short stacking energy: -277.725
Base-Backbone interact. energy: 2.484
local terms energy: -298.148674
where:
bonds (distance) C4'-P energy: -58.001
bonds (distance) P-C4' energy: -57.902
flat angles C4'-P-C4' energy: -64.551
flat angles P-C4'-P energy: -43.224
tors. eta vs tors. theta energy: -74.471
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -945.884433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.884433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.147387 (E_RNA)
where:
Base-Base interactions energy: -651.973
where: short stacking energy: -270.349
Base-Backbone interact. energy: -0.680
local terms energy: -293.494623
where:
bonds (distance) C4'-P energy: -46.179
bonds (distance) P-C4' energy: -69.313
flat angles C4'-P-C4' energy: -59.584
flat angles P-C4'-P energy: -50.339
tors. eta vs tors. theta energy: -68.079
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -974.540599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.540599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.283980 (E_RNA)
where:
Base-Base interactions energy: -680.019
where: short stacking energy: -282.052
Base-Backbone interact. energy: -0.726
local terms energy: -294.538894
where:
bonds (distance) C4'-P energy: -57.744
bonds (distance) P-C4' energy: -51.173
flat angles C4'-P-C4' energy: -71.574
flat angles P-C4'-P energy: -40.604
tors. eta vs tors. theta energy: -73.443
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -900.890785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.890785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.298449 (E_RNA)
where:
Base-Base interactions energy: -620.852
where: short stacking energy: -257.645
Base-Backbone interact. energy: -1.378
local terms energy: -279.068549
where:
bonds (distance) C4'-P energy: -60.230
bonds (distance) P-C4' energy: -58.759
flat angles C4'-P-C4' energy: -64.906
flat angles P-C4'-P energy: -30.121
tors. eta vs tors. theta energy: -65.053
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -830.471891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.471891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.939677 (E_RNA)
where:
Base-Base interactions energy: -575.373
where: short stacking energy: -218.481
Base-Backbone interact. energy: -1.203
local terms energy: -257.364310
where:
bonds (distance) C4'-P energy: -56.115
bonds (distance) P-C4' energy: -56.290
flat angles C4'-P-C4' energy: -60.695
flat angles P-C4'-P energy: -40.310
tors. eta vs tors. theta energy: -43.954
Dist. restrs. and SS energy: 3.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -768.871939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.871939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.225392 (E_RNA)
where:
Base-Base interactions energy: -532.429
where: short stacking energy: -211.829
Base-Backbone interact. energy: -0.242
local terms energy: -237.553849
where:
bonds (distance) C4'-P energy: -60.924
bonds (distance) P-C4' energy: -59.728
flat angles C4'-P-C4' energy: -50.336
flat angles P-C4'-P energy: -34.142
tors. eta vs tors. theta energy: -32.425
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1262.277438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.277438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.253250 (E_RNA)
where:
Base-Base interactions energy: -888.990
where: short stacking energy: -369.914
Base-Backbone interact. energy: -0.658
local terms energy: -373.605027
where:
bonds (distance) C4'-P energy: -64.490
bonds (distance) P-C4' energy: -69.607
flat angles C4'-P-C4' energy: -74.358
flat angles P-C4'-P energy: -54.367
tors. eta vs tors. theta energy: -110.783
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1220.102743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.102743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.575673 (E_RNA)
where:
Base-Base interactions energy: -865.067
where: short stacking energy: -352.337
Base-Backbone interact. energy: -2.073
local terms energy: -353.436019
where:
bonds (distance) C4'-P energy: -62.999
bonds (distance) P-C4' energy: -67.190
flat angles C4'-P-C4' energy: -77.880
flat angles P-C4'-P energy: -50.738
tors. eta vs tors. theta energy: -94.630
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1164.213252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.213252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.832725 (E_RNA)
where:
Base-Base interactions energy: -825.261
where: short stacking energy: -329.691
Base-Backbone interact. energy: 0.138
local terms energy: -339.709371
where:
bonds (distance) C4'-P energy: -61.980
bonds (distance) P-C4' energy: -70.219
flat angles C4'-P-C4' energy: -67.360
flat angles P-C4'-P energy: -50.800
tors. eta vs tors. theta energy: -89.350
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1115.169786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.169786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.712468 (E_RNA)
where:
Base-Base interactions energy: -780.404
where: short stacking energy: -319.828
Base-Backbone interact. energy: -1.027
local terms energy: -334.281377
where:
bonds (distance) C4'-P energy: -57.774
bonds (distance) P-C4' energy: -69.178
flat angles C4'-P-C4' energy: -74.131
flat angles P-C4'-P energy: -46.757
tors. eta vs tors. theta energy: -86.441
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1009.131164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.131164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.944999 (E_RNA)
where:
Base-Base interactions energy: -719.408
where: short stacking energy: -280.312
Base-Backbone interact. energy: 1.287
local terms energy: -293.654757
where:
bonds (distance) C4'-P energy: -62.844
bonds (distance) P-C4' energy: -55.913
flat angles C4'-P-C4' energy: -66.317
flat angles P-C4'-P energy: -46.145
tors. eta vs tors. theta energy: -62.435
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -1006.264229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.264229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.305930 (E_RNA)
where:
Base-Base interactions energy: -700.316
where: short stacking energy: -304.762
Base-Backbone interact. energy: -2.172
local terms energy: -305.412863
where:
bonds (distance) C4'-P energy: -65.551
bonds (distance) P-C4' energy: -62.096
flat angles C4'-P-C4' energy: -58.330
flat angles P-C4'-P energy: -43.350
tors. eta vs tors. theta energy: -76.086
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -942.932238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.932238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.625464 (E_RNA)
where:
Base-Base interactions energy: -651.913
where: short stacking energy: -277.924
Base-Backbone interact. energy: -1.354
local terms energy: -290.358408
where:
bonds (distance) C4'-P energy: -56.892
bonds (distance) P-C4' energy: -56.177
flat angles C4'-P-C4' energy: -60.933
flat angles P-C4'-P energy: -44.148
tors. eta vs tors. theta energy: -72.208
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -918.812834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.812834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.323658 (E_RNA)
where:
Base-Base interactions energy: -635.855
where: short stacking energy: -256.478
Base-Backbone interact. energy: -1.823
local terms energy: -281.645810
where:
bonds (distance) C4'-P energy: -48.428
bonds (distance) P-C4' energy: -60.239
flat angles C4'-P-C4' energy: -60.712
flat angles P-C4'-P energy: -45.810
tors. eta vs tors. theta energy: -66.457
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -832.952655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.952655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.519634 (E_RNA)
where:
Base-Base interactions energy: -577.340
where: short stacking energy: -239.103
Base-Backbone interact. energy: -0.561
local terms energy: -256.618655
where:
bonds (distance) C4'-P energy: -58.848
bonds (distance) P-C4' energy: -60.379
flat angles C4'-P-C4' energy: -45.105
flat angles P-C4'-P energy: -37.766
tors. eta vs tors. theta energy: -54.522
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: 10, replica: 3
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -796.956005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.956005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.552816 (E_RNA)
where:
Base-Base interactions energy: -571.118
where: short stacking energy: -224.759
Base-Backbone interact. energy: 3.848
local terms energy: -232.283322
where:
bonds (distance) C4'-P energy: -39.927
bonds (distance) P-C4' energy: -48.927
flat angles C4'-P-C4' energy: -52.759
flat angles P-C4'-P energy: -42.654
tors. eta vs tors. theta energy: -48.017
Dist. restrs. and SS energy: 2.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1277.966186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.966186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.285745 (E_RNA)
where:
Base-Base interactions energy: -899.914
where: short stacking energy: -356.271
Base-Backbone interact. energy: -1.754
local terms energy: -376.618456
where:
bonds (distance) C4'-P energy: -73.930
bonds (distance) P-C4' energy: -69.954
flat angles C4'-P-C4' energy: -79.830
flat angles P-C4'-P energy: -45.585
tors. eta vs tors. theta energy: -107.318
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1217.641042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.641042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.255023 (E_RNA)
where:
Base-Base interactions energy: -839.801
where: short stacking energy: -339.839
Base-Backbone interact. energy: -2.078
local terms energy: -376.375191
where:
bonds (distance) C4'-P energy: -64.962
bonds (distance) P-C4' energy: -68.446
flat angles C4'-P-C4' energy: -82.553
flat angles P-C4'-P energy: -61.927
tors. eta vs tors. theta energy: -98.486
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1142.559976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.559976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.303601 (E_RNA)
where:
Base-Base interactions energy: -796.748
where: short stacking energy: -321.639
Base-Backbone interact. energy: -1.107
local terms energy: -345.448757
where:
bonds (distance) C4'-P energy: -68.157
bonds (distance) P-C4' energy: -73.438
flat angles C4'-P-C4' energy: -63.844
flat angles P-C4'-P energy: -52.241
tors. eta vs tors. theta energy: -87.768
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1140.712303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.712303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.845806 (E_RNA)
where:
Base-Base interactions energy: -796.222
where: short stacking energy: -330.931
Base-Backbone interact. energy: 2.382
local terms energy: -348.006020
where:
bonds (distance) C4'-P energy: -60.987
bonds (distance) P-C4' energy: -68.025
flat angles C4'-P-C4' energy: -74.262
flat angles P-C4'-P energy: -48.085
tors. eta vs tors. theta energy: -96.648
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1031.496282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.496282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.229388 (E_RNA)
where:
Base-Base interactions energy: -725.327
where: short stacking energy: -299.748
Base-Backbone interact. energy: -0.492
local terms energy: -307.378336
where:
bonds (distance) C4'-P energy: -53.547
bonds (distance) P-C4' energy: -59.375
flat angles C4'-P-C4' energy: -70.692
flat angles P-C4'-P energy: -50.628
tors. eta vs tors. theta energy: -73.137
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -984.808401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.808401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.842132 (E_RNA)
where:
Base-Base interactions energy: -675.915
where: short stacking energy: -284.966
Base-Backbone interact. energy: -2.117
local terms energy: -307.914796
where:
bonds (distance) C4'-P energy: -58.499
bonds (distance) P-C4' energy: -56.817
flat angles C4'-P-C4' energy: -65.058
flat angles P-C4'-P energy: -46.944
tors. eta vs tors. theta energy: -80.597
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -926.092160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.092160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.489743 (E_RNA)
where:
Base-Base interactions energy: -644.808
where: short stacking energy: -267.805
Base-Backbone interact. energy: 0.196
local terms energy: -282.877556
where:
bonds (distance) C4'-P energy: -50.039
bonds (distance) P-C4' energy: -61.274
flat angles C4'-P-C4' energy: -61.447
flat angles P-C4'-P energy: -43.863
tors. eta vs tors. theta energy: -66.255
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -908.488552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.488552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.068555 (E_RNA)
where:
Base-Base interactions energy: -624.213
where: short stacking energy: -252.266
Base-Backbone interact. energy: -1.243
local terms energy: -283.611627
where:
bonds (distance) C4'-P energy: -53.038
bonds (distance) P-C4' energy: -66.185
flat angles C4'-P-C4' energy: -65.522
flat angles P-C4'-P energy: -43.901
tors. eta vs tors. theta energy: -54.967
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -839.121453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.121453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.149679 (E_RNA)
where:
Base-Base interactions energy: -570.549
where: short stacking energy: -226.401
Base-Backbone interact. energy: 3.060
local terms energy: -273.660580
where:
bonds (distance) C4'-P energy: -54.999
bonds (distance) P-C4' energy: -66.106
flat angles C4'-P-C4' energy: -71.898
flat angles P-C4'-P energy: -30.368
tors. eta vs tors. theta energy: -50.289
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -807.839780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.839780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.863241 (E_RNA)
where:
Base-Base interactions energy: -561.298
where: short stacking energy: -235.229
Base-Backbone interact. energy: -1.296
local terms energy: -248.268824
where:
bonds (distance) C4'-P energy: -53.105
bonds (distance) P-C4' energy: -47.725
flat angles C4'-P-C4' energy: -53.092
flat angles P-C4'-P energy: -46.416
tors. eta vs tors. theta energy: -47.930
Dist. restrs. and SS energy: 3.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1283.033714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.033714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.658226 (E_RNA)
where:
Base-Base interactions energy: -901.242
where: short stacking energy: -383.737
Base-Backbone interact. energy: -1.035
local terms energy: -381.381009
where:
bonds (distance) C4'-P energy: -74.329
bonds (distance) P-C4' energy: -67.444
flat angles C4'-P-C4' energy: -75.214
flat angles P-C4'-P energy: -49.491
tors. eta vs tors. theta energy: -114.903
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1211.368652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.368652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.487203 (E_RNA)
where:
Base-Base interactions energy: -863.021
where: short stacking energy: -347.391
Base-Backbone interact. energy: -0.217
local terms energy: -349.249505
where:
bonds (distance) C4'-P energy: -61.404
bonds (distance) P-C4' energy: -62.756
flat angles C4'-P-C4' energy: -77.312
flat angles P-C4'-P energy: -56.580
tors. eta vs tors. theta energy: -91.197
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -1149.559359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.559359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.146456 (E_RNA)
where:
Base-Base interactions energy: -806.451
where: short stacking energy: -334.688
Base-Backbone interact. energy: 1.596
local terms energy: -345.290916
where:
bonds (distance) C4'-P energy: -60.427
bonds (distance) P-C4' energy: -75.188
flat angles C4'-P-C4' energy: -72.957
flat angles P-C4'-P energy: -52.185
tors. eta vs tors. theta energy: -84.534
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1146.210982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.210982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.070433 (E_RNA)
where:
Base-Base interactions energy: -795.455
where: short stacking energy: -312.819
Base-Backbone interact. energy: -1.108
local terms energy: -350.507789
where:
bonds (distance) C4'-P energy: -68.934
bonds (distance) P-C4' energy: -73.433
flat angles C4'-P-C4' energy: -77.476
flat angles P-C4'-P energy: -47.252
tors. eta vs tors. theta energy: -83.413
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1020.038574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.038574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.766449 (E_RNA)
where:
Base-Base interactions energy: -700.819
where: short stacking energy: -287.156
Base-Backbone interact. energy: -1.198
local terms energy: -319.493884
where:
bonds (distance) C4'-P energy: -69.601
bonds (distance) P-C4' energy: -71.804
flat angles C4'-P-C4' energy: -63.243
flat angles P-C4'-P energy: -44.691
tors. eta vs tors. theta energy: -70.155
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -966.495414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.495414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.066615 (E_RNA)
where:
Base-Base interactions energy: -638.289
where: short stacking energy: -278.581
Base-Backbone interact. energy: 0.150
local terms energy: -328.927577
where:
bonds (distance) C4'-P energy: -73.883
bonds (distance) P-C4' energy: -61.485
flat angles C4'-P-C4' energy: -67.830
flat angles P-C4'-P energy: -46.378
tors. eta vs tors. theta energy: -79.352
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -955.085186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.085186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.915240 (E_RNA)
where:
Base-Base interactions energy: -668.001
where: short stacking energy: -289.763
Base-Backbone interact. energy: -1.371
local terms energy: -286.542580
where:
bonds (distance) C4'-P energy: -49.592
bonds (distance) P-C4' energy: -55.811
flat angles C4'-P-C4' energy: -67.641
flat angles P-C4'-P energy: -37.465
tors. eta vs tors. theta energy: -76.034
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -874.059672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.059672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.425131 (E_RNA)
where:
Base-Base interactions energy: -607.000
where: short stacking energy: -259.924
Base-Backbone interact. energy: -1.069
local terms energy: -267.356197
where:
bonds (distance) C4'-P energy: -47.278
bonds (distance) P-C4' energy: -53.387
flat angles C4'-P-C4' energy: -55.233
flat angles P-C4'-P energy: -44.423
tors. eta vs tors. theta energy: -67.035
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: 9, replica: 3
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -835.588214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.588214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.544880 (E_RNA)
where:
Base-Base interactions energy: -599.275
where: short stacking energy: -241.982
Base-Backbone interact. energy: -1.286
local terms energy: -236.984247
where:
bonds (distance) C4'-P energy: -41.273
bonds (distance) P-C4' energy: -52.008
flat angles C4'-P-C4' energy: -60.339
flat angles P-C4'-P energy: -32.418
tors. eta vs tors. theta energy: -50.946
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: 10, replica: 5
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -796.673355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.673355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.243937 (E_RNA)
where:
Base-Base interactions energy: -554.982
where: short stacking energy: -224.740
Base-Backbone interact. energy: 2.025
local terms energy: -247.286950
where:
bonds (distance) C4'-P energy: -52.741
bonds (distance) P-C4' energy: -52.534
flat angles C4'-P-C4' energy: -60.740
flat angles P-C4'-P energy: -41.681
tors. eta vs tors. theta energy: -39.591
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: 1, replica: 7
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1272.649343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.649343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.323539 (E_RNA)
where:
Base-Base interactions energy: -899.659
where: short stacking energy: -358.667
Base-Backbone interact. energy: -1.084
local terms energy: -372.580565
where:
bonds (distance) C4'-P energy: -68.227
bonds (distance) P-C4' energy: -68.743
flat angles C4'-P-C4' energy: -80.067
flat angles P-C4'-P energy: -45.387
tors. eta vs tors. theta energy: -110.157
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1219.419361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.419361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.783565 (E_RNA)
where:
Base-Base interactions energy: -869.708
where: short stacking energy: -351.522
Base-Backbone interact. energy: 1.030
local terms energy: -351.105366
where:
bonds (distance) C4'-P energy: -63.021
bonds (distance) P-C4' energy: -66.829
flat angles C4'-P-C4' energy: -74.563
flat angles P-C4'-P energy: -46.767
tors. eta vs tors. theta energy: -99.927
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1146.400617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.400617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.855883 (E_RNA)
where:
Base-Base interactions energy: -815.364
where: short stacking energy: -324.034
Base-Backbone interact. energy: 0.054
local terms energy: -331.545797
where:
bonds (distance) C4'-P energy: -48.514
bonds (distance) P-C4' energy: -67.845
flat angles C4'-P-C4' energy: -82.712
flat angles P-C4'-P energy: -49.201
tors. eta vs tors. theta energy: -83.274
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1113.735058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.735058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.470509 (E_RNA)
where:
Base-Base interactions energy: -786.112
where: short stacking energy: -312.402
Base-Backbone interact. energy: -0.574
local terms energy: -327.784793
where:
bonds (distance) C4'-P energy: -66.036
bonds (distance) P-C4' energy: -55.002
flat angles C4'-P-C4' energy: -74.753
flat angles P-C4'-P energy: -51.240
tors. eta vs tors. theta energy: -80.754
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -987.793448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.793448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.407181 (E_RNA)
where:
Base-Base interactions energy: -669.227
where: short stacking energy: -298.189
Base-Backbone interact. energy: -0.513
local terms energy: -319.667259
where:
bonds (distance) C4'-P energy: -52.226
bonds (distance) P-C4' energy: -61.153
flat angles C4'-P-C4' energy: -76.695
flat angles P-C4'-P energy: -46.907
tors. eta vs tors. theta energy: -82.686
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: 6, replica: 8
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -996.115830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.115830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.794407 (E_RNA)
where:
Base-Base interactions energy: -686.393
where: short stacking energy: -266.505
Base-Backbone interact. energy: -0.472
local terms energy: -309.929070
where:
bonds (distance) C4'-P energy: -64.150
bonds (distance) P-C4' energy: -69.491
flat angles C4'-P-C4' energy: -62.963
flat angles P-C4'-P energy: -44.181
tors. eta vs tors. theta energy: -69.144
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -931.616441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.616441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.866830 (E_RNA)
where:
Base-Base interactions energy: -637.959
where: short stacking energy: -258.593
Base-Backbone interact. energy: -0.552
local terms energy: -294.616305
where:
bonds (distance) C4'-P energy: -52.896
bonds (distance) P-C4' energy: -56.744
flat angles C4'-P-C4' energy: -71.954
flat angles P-C4'-P energy: -46.110
tors. eta vs tors. theta energy: -66.912
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -899.860488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.860488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.090336 (E_RNA)
where:
Base-Base interactions energy: -624.625
where: short stacking energy: -266.772
Base-Backbone interact. energy: -0.253
local terms energy: -276.212462
where:
bonds (distance) C4'-P energy: -40.564
bonds (distance) P-C4' energy: -60.313
flat angles C4'-P-C4' energy: -55.809
flat angles P-C4'-P energy: -43.778
tors. eta vs tors. theta energy: -75.748
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -842.831957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.831957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.752427 (E_RNA)
where:
Base-Base interactions energy: -615.582
where: short stacking energy: -246.848
Base-Backbone interact. energy: 0.836
local terms energy: -229.006525
where:
bonds (distance) C4'-P energy: -42.401
bonds (distance) P-C4' energy: -52.303
flat angles C4'-P-C4' energy: -44.412
flat angles P-C4'-P energy: -42.018
tors. eta vs tors. theta energy: -47.872
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -816.547573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.547573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.175864 (E_RNA)
where:
Base-Base interactions energy: -579.463
where: short stacking energy: -236.491
Base-Backbone interact. energy: 2.235
local terms energy: -240.947889
where:
bonds (distance) C4'-P energy: -54.567
bonds (distance) P-C4' energy: -57.897
flat angles C4'-P-C4' energy: -51.935
flat angles P-C4'-P energy: -24.555
tors. eta vs tors. theta energy: -51.995
Dist. restrs. and SS energy: 1.628 (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: 329
Temperature: 0.900000
Total energy: -1279.398716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.398716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.710000 (E_RNA)
where:
Base-Base interactions energy: -900.115
where: short stacking energy: -377.361
Base-Backbone interact. energy: -0.586
local terms energy: -379.008824
where:
bonds (distance) C4'-P energy: -74.423
bonds (distance) P-C4' energy: -70.625
flat angles C4'-P-C4' energy: -77.213
flat angles P-C4'-P energy: -52.934
tors. eta vs tors. theta energy: -103.814
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1222.679473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.679473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.398758 (E_RNA)
where:
Base-Base interactions energy: -851.930
where: short stacking energy: -354.800
Base-Backbone interact. energy: -1.448
local terms energy: -370.020665
where:
bonds (distance) C4'-P energy: -66.547
bonds (distance) P-C4' energy: -69.098
flat angles C4'-P-C4' energy: -73.810
flat angles P-C4'-P energy: -59.276
tors. eta vs tors. theta energy: -101.290
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -1170.299093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.299093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.792741 (E_RNA)
where:
Base-Base interactions energy: -818.883
where: short stacking energy: -349.407
Base-Backbone interact. energy: -0.477
local terms energy: -351.432808
where:
bonds (distance) C4'-P energy: -59.981
bonds (distance) P-C4' energy: -62.537
flat angles C4'-P-C4' energy: -76.049
flat angles P-C4'-P energy: -55.237
tors. eta vs tors. theta energy: -97.629
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1122.920344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.920344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.440517 (E_RNA)
where:
Base-Base interactions energy: -800.134
where: short stacking energy: -317.248
Base-Backbone interact. energy: -0.866
local terms energy: -322.439871
where:
bonds (distance) C4'-P energy: -54.884
bonds (distance) P-C4' energy: -63.081
flat angles C4'-P-C4' energy: -66.211
flat angles P-C4'-P energy: -52.305
tors. eta vs tors. theta energy: -85.959
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1038.890520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.890520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.408157 (E_RNA)
where:
Base-Base interactions energy: -708.522
where: short stacking energy: -305.521
Base-Backbone interact. energy: -1.726
local terms energy: -329.160142
where:
bonds (distance) C4'-P energy: -60.718
bonds (distance) P-C4' energy: -63.395
flat angles C4'-P-C4' energy: -66.523
flat angles P-C4'-P energy: -58.140
tors. eta vs tors. theta energy: -80.383
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -958.371103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.371103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.936881 (E_RNA)
where:
Base-Base interactions energy: -655.704
where: short stacking energy: -283.572
Base-Backbone interact. energy: -0.579
local terms energy: -302.654103
where:
bonds (distance) C4'-P energy: -51.938
bonds (distance) P-C4' energy: -50.348
flat angles C4'-P-C4' energy: -74.740
flat angles P-C4'-P energy: -49.328
tors. eta vs tors. theta energy: -76.300
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -979.395400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.395400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.925050 (E_RNA)
where:
Base-Base interactions energy: -679.386
where: short stacking energy: -279.358
Base-Backbone interact. energy: -1.580
local terms energy: -298.959302
where:
bonds (distance) C4'-P energy: -56.438
bonds (distance) P-C4' energy: -58.916
flat angles C4'-P-C4' energy: -67.678
flat angles P-C4'-P energy: -42.949
tors. eta vs tors. theta energy: -72.979
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -904.008754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.008754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.944759 (E_RNA)
where:
Base-Base interactions energy: -639.656
where: short stacking energy: -274.251
Base-Backbone interact. energy: -0.350
local terms energy: -264.938595
where:
bonds (distance) C4'-P energy: -54.299
bonds (distance) P-C4' energy: -60.917
flat angles C4'-P-C4' energy: -48.604
flat angles P-C4'-P energy: -38.040
tors. eta vs tors. theta energy: -63.078
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -831.834025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.834025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.105371 (E_RNA)
where:
Base-Base interactions energy: -590.179
where: short stacking energy: -243.309
Base-Backbone interact. energy: -2.372
local terms energy: -240.555123
where:
bonds (distance) C4'-P energy: -49.690
bonds (distance) P-C4' energy: -53.625
flat angles C4'-P-C4' energy: -43.619
flat angles P-C4'-P energy: -38.969
tors. eta vs tors. theta energy: -54.652
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -798.553864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.553864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.333635 (E_RNA)
where:
Base-Base interactions energy: -530.693
where: short stacking energy: -201.694
Base-Backbone interact. energy: -1.530
local terms energy: -271.110391
where:
bonds (distance) C4'-P energy: -62.274
bonds (distance) P-C4' energy: -55.323
flat angles C4'-P-C4' energy: -65.739
flat angles P-C4'-P energy: -36.986
tors. eta vs tors. theta energy: -50.789
Dist. restrs. and SS energy: 4.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1267.209326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.209326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.941562 (E_RNA)
where:
Base-Base interactions energy: -898.889
where: short stacking energy: -367.755
Base-Backbone interact. energy: -0.543
local terms energy: -368.509239
where:
bonds (distance) C4'-P energy: -64.384
bonds (distance) P-C4' energy: -73.047
flat angles C4'-P-C4' energy: -77.163
flat angles P-C4'-P energy: -49.520
tors. eta vs tors. theta energy: -104.396
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1223.190513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.190513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.735893 (E_RNA)
where:
Base-Base interactions energy: -850.077
where: short stacking energy: -349.413
Base-Backbone interact. energy: -1.476
local terms energy: -372.183375
where:
bonds (distance) C4'-P energy: -68.899
bonds (distance) P-C4' energy: -70.550
flat angles C4'-P-C4' energy: -80.285
flat angles P-C4'-P energy: -51.942
tors. eta vs tors. theta energy: -100.508
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -1185.087047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.087047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.577481 (E_RNA)
where:
Base-Base interactions energy: -840.819
where: short stacking energy: -344.084
Base-Backbone interact. energy: -1.020
local terms energy: -343.737541
where:
bonds (distance) C4'-P energy: -61.520
bonds (distance) P-C4' energy: -73.092
flat angles C4'-P-C4' energy: -70.443
flat angles P-C4'-P energy: -49.656
tors. eta vs tors. theta energy: -89.027
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1140.844667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.844667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.203998 (E_RNA)
where:
Base-Base interactions energy: -783.153
where: short stacking energy: -337.101
Base-Backbone interact. energy: 0.464
local terms energy: -358.514266
where:
bonds (distance) C4'-P energy: -61.756
bonds (distance) P-C4' energy: -65.423
flat angles C4'-P-C4' energy: -77.356
flat angles P-C4'-P energy: -54.924
tors. eta vs tors. theta energy: -99.055
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -990.292827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.292827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.016006 (E_RNA)
where:
Base-Base interactions energy: -665.291
where: short stacking energy: -286.927
Base-Backbone interact. energy: -1.864
local terms energy: -323.860373
where:
bonds (distance) C4'-P energy: -67.032
bonds (distance) P-C4' energy: -64.295
flat angles C4'-P-C4' energy: -74.648
flat angles P-C4'-P energy: -42.285
tors. eta vs tors. theta energy: -75.600
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -952.399454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.399454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.778661 (E_RNA)
where:
Base-Base interactions energy: -656.407
where: short stacking energy: -254.503
Base-Backbone interact. energy: -1.083
local terms energy: -296.896586
where:
bonds (distance) C4'-P energy: -57.874
bonds (distance) P-C4' energy: -66.329
flat angles C4'-P-C4' energy: -67.691
flat angles P-C4'-P energy: -49.372
tors. eta vs tors. theta energy: -55.630
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -1000.820519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.820519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.511867 (E_RNA)
where:
Base-Base interactions energy: -709.031
where: short stacking energy: -295.386
Base-Backbone interact. energy: -2.394
local terms energy: -291.182046
where:
bonds (distance) C4'-P energy: -54.489
bonds (distance) P-C4' energy: -48.482
flat angles C4'-P-C4' energy: -72.480
flat angles P-C4'-P energy: -36.259
tors. eta vs tors. theta energy: -79.472
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -921.362004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.362004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.027148 (E_RNA)
where:
Base-Base interactions energy: -615.467
where: short stacking energy: -240.882
Base-Backbone interact. energy: -0.950
local terms energy: -305.611094
where:
bonds (distance) C4'-P energy: -57.651
bonds (distance) P-C4' energy: -68.761
flat angles C4'-P-C4' energy: -77.762
flat angles P-C4'-P energy: -44.789
tors. eta vs tors. theta energy: -56.648
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -813.049178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.049178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.981503 (E_RNA)
where:
Base-Base interactions energy: -558.717
where: short stacking energy: -241.897
Base-Backbone interact. energy: 1.877
local terms energy: -259.141609
where:
bonds (distance) C4'-P energy: -49.856
bonds (distance) P-C4' energy: -51.327
flat angles C4'-P-C4' energy: -65.722
flat angles P-C4'-P energy: -39.184
tors. eta vs tors. theta energy: -53.052
Dist. restrs. and SS energy: 2.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -805.576220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.576220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.794832 (E_RNA)
where:
Base-Base interactions energy: -556.646
where: short stacking energy: -224.075
Base-Backbone interact. energy: -1.868
local terms energy: -250.281600
where:
bonds (distance) C4'-P energy: -54.309
bonds (distance) P-C4' energy: -55.158
flat angles C4'-P-C4' energy: -45.116
flat angles P-C4'-P energy: -44.420
tors. eta vs tors. theta energy: -51.279
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: 1, replica: 7
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1277.595250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.595250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.007201 (E_RNA)
where:
Base-Base interactions energy: -907.230
where: short stacking energy: -365.179
Base-Backbone interact. energy: 1.718
local terms energy: -372.494428
where:
bonds (distance) C4'-P energy: -62.769
bonds (distance) P-C4' energy: -63.866
flat angles C4'-P-C4' energy: -81.349
flat angles P-C4'-P energy: -54.307
tors. eta vs tors. theta energy: -110.204
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1223.683309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.683309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.427315 (E_RNA)
where:
Base-Base interactions energy: -863.981
where: short stacking energy: -338.152
Base-Backbone interact. energy: 0.764
local terms energy: -361.210176
where:
bonds (distance) C4'-P energy: -65.533
bonds (distance) P-C4' energy: -69.182
flat angles C4'-P-C4' energy: -74.064
flat angles P-C4'-P energy: -49.836
tors. eta vs tors. theta energy: -102.594
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -1174.522122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.045644 (E_RNA)
where:
Base-Base interactions energy: -813.905
where: short stacking energy: -336.408
Base-Backbone interact. energy: -1.492
local terms energy: -359.648735
where:
bonds (distance) C4'-P energy: -62.897
bonds (distance) P-C4' energy: -65.912
flat angles C4'-P-C4' energy: -79.181
flat angles P-C4'-P energy: -56.543
tors. eta vs tors. theta energy: -95.115
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1141.484692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.484692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.059198 (E_RNA)
where:
Base-Base interactions energy: -801.904
where: short stacking energy: -336.287
Base-Backbone interact. energy: -0.960
local terms energy: -339.195344
where:
bonds (distance) C4'-P energy: -57.687
bonds (distance) P-C4' energy: -62.630
flat angles C4'-P-C4' energy: -75.870
flat angles P-C4'-P energy: -47.472
tors. eta vs tors. theta energy: -95.536
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -971.990187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.990187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.634026 (E_RNA)
where:
Base-Base interactions energy: -673.794
where: short stacking energy: -311.436
Base-Backbone interact. energy: -0.290
local terms energy: -299.549807
where:
bonds (distance) C4'-P energy: -56.496
bonds (distance) P-C4' energy: -65.145
flat angles C4'-P-C4' energy: -60.424
flat angles P-C4'-P energy: -40.438
tors. eta vs tors. theta energy: -77.047
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: 6, replica: 1
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -958.207488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.207488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.408838 (E_RNA)
where:
Base-Base interactions energy: -675.691
where: short stacking energy: -268.770
Base-Backbone interact. energy: -2.145
local terms energy: -280.573120
where:
bonds (distance) C4'-P energy: -51.430
bonds (distance) P-C4' energy: -48.155
flat angles C4'-P-C4' energy: -66.971
flat angles P-C4'-P energy: -42.751
tors. eta vs tors. theta energy: -71.266
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -979.886174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.886174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.426388 (E_RNA)
where:
Base-Base interactions energy: -702.018
where: short stacking energy: -284.733
Base-Backbone interact. energy: -0.631
local terms energy: -278.591540
where:
bonds (distance) C4'-P energy: -57.621
bonds (distance) P-C4' energy: -53.844
flat angles C4'-P-C4' energy: -55.596
flat angles P-C4'-P energy: -49.004
tors. eta vs tors. theta energy: -62.526
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -937.232457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.232457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.663281 (E_RNA)
where:
Base-Base interactions energy: -668.403
where: short stacking energy: -274.772
Base-Backbone interact. energy: 1.643
local terms energy: -270.903458
where:
bonds (distance) C4'-P energy: -41.672
bonds (distance) P-C4' energy: -61.832
flat angles C4'-P-C4' energy: -60.644
flat angles P-C4'-P energy: -44.779
tors. eta vs tors. theta energy: -61.976
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -852.087605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.087605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.941060 (E_RNA)
where:
Base-Base interactions energy: -576.140
where: short stacking energy: -237.332
Base-Backbone interact. energy: 1.222
local terms energy: -282.022199
where:
bonds (distance) C4'-P energy: -54.962
bonds (distance) P-C4' energy: -56.477
flat angles C4'-P-C4' energy: -62.960
flat angles P-C4'-P energy: -46.599
tors. eta vs tors. theta energy: -61.025
Dist. restrs. and SS energy: 4.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -814.368859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.368859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.219255 (E_RNA)
where:
Base-Base interactions energy: -559.538
where: short stacking energy: -226.412
Base-Backbone interact. energy: 2.802
local terms energy: -260.483552
where:
bonds (distance) C4'-P energy: -45.642
bonds (distance) P-C4' energy: -55.867
flat angles C4'-P-C4' energy: -66.400
flat angles P-C4'-P energy: -40.952
tors. eta vs tors. theta energy: -51.623
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: 1, replica: 7
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1278.974375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.974375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.228008 (E_RNA)
where:
Base-Base interactions energy: -884.929
where: short stacking energy: -351.024
Base-Backbone interact. energy: -0.863
local terms energy: -393.435498
where:
bonds (distance) C4'-P energy: -72.768
bonds (distance) P-C4' energy: -77.594
flat angles C4'-P-C4' energy: -85.061
flat angles P-C4'-P energy: -53.704
tors. eta vs tors. theta energy: -104.308
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1223.122337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.122337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.089669 (E_RNA)
where:
Base-Base interactions energy: -860.459
where: short stacking energy: -348.177
Base-Backbone interact. energy: -0.926
local terms energy: -362.705074
where:
bonds (distance) C4'-P energy: -61.536
bonds (distance) P-C4' energy: -66.753
flat angles C4'-P-C4' energy: -83.165
flat angles P-C4'-P energy: -54.160
tors. eta vs tors. theta energy: -97.090
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -1168.701771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.701771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.561763 (E_RNA)
where:
Base-Base interactions energy: -818.881
where: short stacking energy: -327.226
Base-Backbone interact. energy: -0.845
local terms energy: -349.835120
where:
bonds (distance) C4'-P energy: -69.421
bonds (distance) P-C4' energy: -68.458
flat angles C4'-P-C4' energy: -75.505
flat angles P-C4'-P energy: -47.210
tors. eta vs tors. theta energy: -89.242
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1111.488764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.488764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.919574 (E_RNA)
where:
Base-Base interactions energy: -788.478
where: short stacking energy: -313.937
Base-Backbone interact. energy: -0.015
local terms energy: -323.427273
where:
bonds (distance) C4'-P energy: -49.264
bonds (distance) P-C4' energy: -55.518
flat angles C4'-P-C4' energy: -80.542
flat angles P-C4'-P energy: -55.708
tors. eta vs tors. theta energy: -82.396
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -980.976917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.976917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.602453 (E_RNA)
where:
Base-Base interactions energy: -672.005
where: short stacking energy: -284.084
Base-Backbone interact. energy: -0.702
local terms energy: -308.895965
where:
bonds (distance) C4'-P energy: -58.891
bonds (distance) P-C4' energy: -64.305
flat angles C4'-P-C4' energy: -66.423
flat angles P-C4'-P energy: -43.683
tors. eta vs tors. theta energy: -75.594
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -943.371352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.371352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.510326 (E_RNA)
where:
Base-Base interactions energy: -646.672
where: short stacking energy: -272.511
Base-Backbone interact. energy: -1.157
local terms energy: -296.681433
where:
bonds (distance) C4'-P energy: -55.322
bonds (distance) P-C4' energy: -56.993
flat angles C4'-P-C4' energy: -69.208
flat angles P-C4'-P energy: -43.585
tors. eta vs tors. theta energy: -71.573
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -978.057194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.494069 (E_RNA)
where:
Base-Base interactions energy: -679.284
where: short stacking energy: -293.283
Base-Backbone interact. energy: -2.349
local terms energy: -301.927311
where:
bonds (distance) C4'-P energy: -65.099
bonds (distance) P-C4' energy: -59.926
flat angles C4'-P-C4' energy: -65.574
flat angles P-C4'-P energy: -35.939
tors. eta vs tors. theta energy: -75.388
Dist. restrs. and SS energy: 3.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -923.707473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.707473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.263337 (E_RNA)
where:
Base-Base interactions energy: -635.843
where: short stacking energy: -257.613
Base-Backbone interact. energy: -1.573
local terms energy: -286.847206
where:
bonds (distance) C4'-P energy: -56.062
bonds (distance) P-C4' energy: -68.996
flat angles C4'-P-C4' energy: -59.612
flat angles P-C4'-P energy: -37.504
tors. eta vs tors. theta energy: -64.674
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -840.442915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.442915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.373183 (E_RNA)
where:
Base-Base interactions energy: -578.397
where: short stacking energy: -229.526
Base-Backbone interact. energy: 3.517
local terms energy: -267.493653
where:
bonds (distance) C4'-P energy: -48.767
bonds (distance) P-C4' energy: -62.831
flat angles C4'-P-C4' energy: -56.455
flat angles P-C4'-P energy: -32.541
tors. eta vs tors. theta energy: -66.900
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -839.006484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.006484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.299304 (E_RNA)
where:
Base-Base interactions energy: -590.470
where: short stacking energy: -234.038
Base-Backbone interact. energy: -0.416
local terms energy: -250.413560
where:
bonds (distance) C4'-P energy: -38.700
bonds (distance) P-C4' energy: -56.016
flat angles C4'-P-C4' energy: -57.676
flat angles P-C4'-P energy: -45.053
tors. eta vs tors. theta energy: -52.968
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: 1, replica: 7
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1266.131747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.131747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.035821 (E_RNA)
where:
Base-Base interactions energy: -890.585
where: short stacking energy: -367.912
Base-Backbone interact. energy: -2.036
local terms energy: -374.414338
where:
bonds (distance) C4'-P energy: -63.748
bonds (distance) P-C4' energy: -69.941
flat angles C4'-P-C4' energy: -81.503
flat angles P-C4'-P energy: -55.886
tors. eta vs tors. theta energy: -103.337
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1186.967844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.967844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.450823 (E_RNA)
where:
Base-Base interactions energy: -835.933
where: short stacking energy: -336.937
Base-Backbone interact. energy: -0.818
local terms energy: -350.699882
where:
bonds (distance) C4'-P energy: -65.792
bonds (distance) P-C4' energy: -65.264
flat angles C4'-P-C4' energy: -74.526
flat angles P-C4'-P energy: -58.248
tors. eta vs tors. theta energy: -86.870
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1162.985773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.985773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.559692 (E_RNA)
where:
Base-Base interactions energy: -820.494
where: short stacking energy: -330.906
Base-Backbone interact. energy: -0.848
local terms energy: -342.217193
where:
bonds (distance) C4'-P energy: -55.220
bonds (distance) P-C4' energy: -71.878
flat angles C4'-P-C4' energy: -75.446
flat angles P-C4'-P energy: -50.382
tors. eta vs tors. theta energy: -89.290
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -1136.145577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.145577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.554882 (E_RNA)
where:
Base-Base interactions energy: -796.376
where: short stacking energy: -309.836
Base-Backbone interact. energy: 1.607
local terms energy: -341.785210
where:
bonds (distance) C4'-P energy: -59.237
bonds (distance) P-C4' energy: -71.414
flat angles C4'-P-C4' energy: -71.406
flat angles P-C4'-P energy: -50.201
tors. eta vs tors. theta energy: -89.527
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -990.262648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.262648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.749997 (E_RNA)
where:
Base-Base interactions energy: -695.215
where: short stacking energy: -302.529
Base-Backbone interact. energy: -0.607
local terms energy: -294.927802
where:
bonds (distance) C4'-P energy: -53.919
bonds (distance) P-C4' energy: -52.791
flat angles C4'-P-C4' energy: -69.191
flat angles P-C4'-P energy: -38.802
tors. eta vs tors. theta energy: -80.226
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -998.441365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.441365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.671566 (E_RNA)
where:
Base-Base interactions energy: -694.220
where: short stacking energy: -277.242
Base-Backbone interact. energy: 1.416
local terms energy: -306.207789
where:
bonds (distance) C4'-P energy: -54.721
bonds (distance) P-C4' energy: -64.182
flat angles C4'-P-C4' energy: -66.477
flat angles P-C4'-P energy: -44.443
tors. eta vs tors. theta energy: -76.384
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -906.920373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.920373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.766778 (E_RNA)
where:
Base-Base interactions energy: -619.383
where: short stacking energy: -251.885
Base-Backbone interact. energy: -0.782
local terms energy: -287.601394
where:
bonds (distance) C4'-P energy: -50.165
bonds (distance) P-C4' energy: -59.750
flat angles C4'-P-C4' energy: -68.738
flat angles P-C4'-P energy: -36.361
tors. eta vs tors. theta energy: -72.588
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -903.098505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.098505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.659827 (E_RNA)
where:
Base-Base interactions energy: -618.625
where: short stacking energy: -258.311
Base-Backbone interact. energy: -1.056
local terms energy: -285.979208
where:
bonds (distance) C4'-P energy: -44.104
bonds (distance) P-C4' energy: -62.024
flat angles C4'-P-C4' energy: -61.834
flat angles P-C4'-P energy: -50.838
tors. eta vs tors. theta energy: -67.179
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -854.180149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.180149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.711108 (E_RNA)
where:
Base-Base interactions energy: -587.025
where: short stacking energy: -240.399
Base-Backbone interact. energy: 6.475
local terms energy: -275.161136
where:
bonds (distance) C4'-P energy: -53.366
bonds (distance) P-C4' energy: -65.060
flat angles C4'-P-C4' energy: -57.608
flat angles P-C4'-P energy: -38.914
tors. eta vs tors. theta energy: -60.215
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -829.488085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.488085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.504137 (E_RNA)
where:
Base-Base interactions energy: -564.619
where: short stacking energy: -232.735
Base-Backbone interact. energy: -1.151
local terms energy: -265.734556
where:
bonds (distance) C4'-P energy: -50.559
bonds (distance) P-C4' energy: -66.551
flat angles C4'-P-C4' energy: -60.911
flat angles P-C4'-P energy: -36.942
tors. eta vs tors. theta energy: -50.771
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1267.072876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.072876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.446732 (E_RNA)
where:
Base-Base interactions energy: -895.575
where: short stacking energy: -356.755
Base-Backbone interact. energy: -0.347
local terms energy: -372.524347
where:
bonds (distance) C4'-P energy: -63.196
bonds (distance) P-C4' energy: -70.700
flat angles C4'-P-C4' energy: -75.289
flat angles P-C4'-P energy: -54.400
tors. eta vs tors. theta energy: -108.939
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: 4
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1200.506551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.506551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.869506 (E_RNA)
where:
Base-Base interactions energy: -843.306
where: short stacking energy: -333.945
Base-Backbone interact. energy: -0.069
local terms energy: -358.962173
where:
bonds (distance) C4'-P energy: -69.411
bonds (distance) P-C4' energy: -65.502
flat angles C4'-P-C4' energy: -83.202
flat angles P-C4'-P energy: -51.149
tors. eta vs tors. theta energy: -89.698
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1142.326504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.326504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.834461 (E_RNA)
where:
Base-Base interactions energy: -814.868
where: short stacking energy: -332.332
Base-Backbone interact. energy: 1.108
local terms energy: -329.135420
where:
bonds (distance) C4'-P energy: -60.464
bonds (distance) P-C4' energy: -55.614
flat angles C4'-P-C4' energy: -74.181
flat angles P-C4'-P energy: -49.411
tors. eta vs tors. theta energy: -89.465
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -1128.922745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.922745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.859452 (E_RNA)
where:
Base-Base interactions energy: -816.209
where: short stacking energy: -321.500
Base-Backbone interact. energy: -0.094
local terms energy: -314.555988
where:
bonds (distance) C4'-P energy: -58.684
bonds (distance) P-C4' energy: -52.499
flat angles C4'-P-C4' energy: -76.501
flat angles P-C4'-P energy: -37.787
tors. eta vs tors. theta energy: -89.086
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: 1
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -987.322711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.322711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.929004 (E_RNA)
where:
Base-Base interactions energy: -685.845
where: short stacking energy: -297.520
Base-Backbone interact. energy: -0.661
local terms energy: -301.423433
where:
bonds (distance) C4'-P energy: -49.373
bonds (distance) P-C4' energy: -70.751
flat angles C4'-P-C4' energy: -68.785
flat angles P-C4'-P energy: -36.634
tors. eta vs tors. theta energy: -75.881
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -989.127781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.127781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.628096 (E_RNA)
where:
Base-Base interactions energy: -701.253
where: short stacking energy: -279.350
Base-Backbone interact. energy: -1.126
local terms energy: -287.249073
where:
bonds (distance) C4'-P energy: -42.724
bonds (distance) P-C4' energy: -60.017
flat angles C4'-P-C4' energy: -62.760
flat angles P-C4'-P energy: -50.780
tors. eta vs tors. theta energy: -70.967
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -940.670235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.670235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.860747 (E_RNA)
where:
Base-Base interactions energy: -641.132
where: short stacking energy: -267.302
Base-Backbone interact. energy: 0.684
local terms energy: -301.412649
where:
bonds (distance) C4'-P energy: -53.392
bonds (distance) P-C4' energy: -65.447
flat angles C4'-P-C4' energy: -70.971
flat angles P-C4'-P energy: -43.398
tors. eta vs tors. theta energy: -68.204
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -922.267128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.267128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.992193 (E_RNA)
where:
Base-Base interactions energy: -650.395
where: short stacking energy: -251.015
Base-Backbone interact. energy: -0.158
local terms energy: -272.438987
where:
bonds (distance) C4'-P energy: -54.737
bonds (distance) P-C4' energy: -59.080
flat angles C4'-P-C4' energy: -61.796
flat angles P-C4'-P energy: -37.060
tors. eta vs tors. theta energy: -59.765
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -856.848049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.848049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.649083 (E_RNA)
where:
Base-Base interactions energy: -598.236
where: short stacking energy: -258.405
Base-Backbone interact. energy: 7.466
local terms energy: -267.879467
where:
bonds (distance) C4'-P energy: -51.152
bonds (distance) P-C4' energy: -51.998
flat angles C4'-P-C4' energy: -56.783
flat angles P-C4'-P energy: -46.143
tors. eta vs tors. theta energy: -61.804
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -776.082724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.082724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.253456 (E_RNA)
where:
Base-Base interactions energy: -526.133
where: short stacking energy: -206.956
Base-Backbone interact. energy: -3.272
local terms energy: -248.848180
where:
bonds (distance) C4'-P energy: -58.247
bonds (distance) P-C4' energy: -51.602
flat angles C4'-P-C4' energy: -51.058
flat angles P-C4'-P energy: -38.006
tors. eta vs tors. theta energy: -49.936
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1269.747891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.747891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.163990 (E_RNA)
where:
Base-Base interactions energy: -894.603
where: short stacking energy: -358.960
Base-Backbone interact. energy: -2.396
local terms energy: -373.165602
where:
bonds (distance) C4'-P energy: -71.093
bonds (distance) P-C4' energy: -64.715
flat angles C4'-P-C4' energy: -78.630
flat angles P-C4'-P energy: -56.151
tors. eta vs tors. theta energy: -102.575
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1188.804247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.804247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.901311 (E_RNA)
where:
Base-Base interactions energy: -837.735
where: short stacking energy: -339.350
Base-Backbone interact. energy: -0.596
local terms energy: -351.570458
where:
bonds (distance) C4'-P energy: -63.111
bonds (distance) P-C4' energy: -69.930
flat angles C4'-P-C4' energy: -79.307
flat angles P-C4'-P energy: -45.761
tors. eta vs tors. theta energy: -93.462
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1171.386905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.386905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.955210 (E_RNA)
where:
Base-Base interactions energy: -833.771
where: short stacking energy: -339.679
Base-Backbone interact. energy: 1.111
local terms energy: -339.295705
where:
bonds (distance) C4'-P energy: -72.724
bonds (distance) P-C4' energy: -66.580
flat angles C4'-P-C4' energy: -65.176
flat angles P-C4'-P energy: -51.214
tors. eta vs tors. theta energy: -83.601
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1137.957530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.957530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.467713 (E_RNA)
where:
Base-Base interactions energy: -795.643
where: short stacking energy: -319.195
Base-Backbone interact. energy: -3.012
local terms energy: -339.813181
where:
bonds (distance) C4'-P energy: -53.977
bonds (distance) P-C4' energy: -60.933
flat angles C4'-P-C4' energy: -74.313
flat angles P-C4'-P energy: -57.032
tors. eta vs tors. theta energy: -93.559
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1008.115593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.115593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.665601 (E_RNA)
where:
Base-Base interactions energy: -686.793
where: short stacking energy: -297.318
Base-Backbone interact. energy: -1.296
local terms energy: -320.576742
where:
bonds (distance) C4'-P energy: -68.555
bonds (distance) P-C4' energy: -63.653
flat angles C4'-P-C4' energy: -68.346
flat angles P-C4'-P energy: -43.239
tors. eta vs tors. theta energy: -76.783
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -1002.118953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.118953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.925593 (E_RNA)
where:
Base-Base interactions energy: -693.991
where: short stacking energy: -271.043
Base-Backbone interact. energy: 1.434
local terms energy: -312.845156
where:
bonds (distance) C4'-P energy: -58.887
bonds (distance) P-C4' energy: -57.160
flat angles C4'-P-C4' energy: -65.369
flat angles P-C4'-P energy: -55.022
tors. eta vs tors. theta energy: -76.407
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -936.397448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.397448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.110716 (E_RNA)
where:
Base-Base interactions energy: -637.931
where: short stacking energy: -254.400
Base-Backbone interact. energy: 3.329
local terms energy: -302.508601
where:
bonds (distance) C4'-P energy: -60.243
bonds (distance) P-C4' energy: -61.947
flat angles C4'-P-C4' energy: -58.730
flat angles P-C4'-P energy: -54.626
tors. eta vs tors. theta energy: -66.963
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -848.046411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.046411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.953114 (E_RNA)
where:
Base-Base interactions energy: -593.967
where: short stacking energy: -227.213
Base-Backbone interact. energy: -2.503
local terms energy: -253.483039
where:
bonds (distance) C4'-P energy: -62.617
bonds (distance) P-C4' energy: -58.133
flat angles C4'-P-C4' energy: -58.185
flat angles P-C4'-P energy: -34.061
tors. eta vs tors. theta energy: -40.487
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -879.366237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.366237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.875240 (E_RNA)
where:
Base-Base interactions energy: -604.701
where: short stacking energy: -242.364
Base-Backbone interact. energy: -1.024
local terms energy: -275.150383
where:
bonds (distance) C4'-P energy: -51.804
bonds (distance) P-C4' energy: -62.068
flat angles C4'-P-C4' energy: -58.342
flat angles P-C4'-P energy: -36.128
tors. eta vs tors. theta energy: -66.809
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -806.751133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.751133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.340697 (E_RNA)
where:
Base-Base interactions energy: -543.887
where: short stacking energy: -224.823
Base-Backbone interact. energy: -0.001
local terms energy: -264.452845
where:
bonds (distance) C4'-P energy: -63.598
bonds (distance) P-C4' energy: -56.553
flat angles C4'-P-C4' energy: -61.203
flat angles P-C4'-P energy: -30.306
tors. eta vs tors. theta energy: -52.793
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: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1279.068418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.068418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.938674 (E_RNA)
where:
Base-Base interactions energy: -895.525
where: short stacking energy: -365.007
Base-Backbone interact. energy: -0.842
local terms energy: -383.572168
where:
bonds (distance) C4'-P energy: -76.143
bonds (distance) P-C4' energy: -71.667
flat angles C4'-P-C4' energy: -81.432
flat angles P-C4'-P energy: -46.726
tors. eta vs tors. theta energy: -107.604
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1183.512916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.512916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.971737 (E_RNA)
where:
Base-Base interactions energy: -824.168
where: short stacking energy: -336.241
Base-Backbone interact. energy: -0.899
local terms energy: -358.904856
where:
bonds (distance) C4'-P energy: -66.530
bonds (distance) P-C4' energy: -65.716
flat angles C4'-P-C4' energy: -72.725
flat angles P-C4'-P energy: -53.112
tors. eta vs tors. theta energy: -100.821
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -1157.227401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.227401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.552283 (E_RNA)
where:
Base-Base interactions energy: -819.794
where: short stacking energy: -328.957
Base-Backbone interact. energy: 3.329
local terms energy: -341.089846
where:
bonds (distance) C4'-P energy: -69.205
bonds (distance) P-C4' energy: -69.459
flat angles C4'-P-C4' energy: -68.091
flat angles P-C4'-P energy: -48.263
tors. eta vs tors. theta energy: -86.072
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1152.627079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.627079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.129117 (E_RNA)
where:
Base-Base interactions energy: -816.370
where: short stacking energy: -317.221
Base-Backbone interact. energy: -1.006
local terms energy: -335.753274
where:
bonds (distance) C4'-P energy: -60.476
bonds (distance) P-C4' energy: -64.953
flat angles C4'-P-C4' energy: -73.140
flat angles P-C4'-P energy: -46.599
tors. eta vs tors. theta energy: -90.585
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -1012.949623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.949623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.439987 (E_RNA)
where:
Base-Base interactions energy: -702.025
where: short stacking energy: -284.707
Base-Backbone interact. energy: 1.272
local terms energy: -312.687253
where:
bonds (distance) C4'-P energy: -64.331
bonds (distance) P-C4' energy: -68.029
flat angles C4'-P-C4' energy: -65.069
flat angles P-C4'-P energy: -44.269
tors. eta vs tors. theta energy: -70.989
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -993.731196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.731196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.557315 (E_RNA)
where:
Base-Base interactions energy: -679.754
where: short stacking energy: -288.924
Base-Backbone interact. energy: 0.499
local terms energy: -315.302649
where:
bonds (distance) C4'-P energy: -53.172
bonds (distance) P-C4' energy: -71.905
flat angles C4'-P-C4' energy: -63.119
flat angles P-C4'-P energy: -51.266
tors. eta vs tors. theta energy: -75.840
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -912.931777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.931777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.878591 (E_RNA)
where:
Base-Base interactions energy: -618.045
where: short stacking energy: -263.089
Base-Backbone interact. energy: -0.592
local terms energy: -295.240875
where:
bonds (distance) C4'-P energy: -56.501
bonds (distance) P-C4' energy: -62.742
flat angles C4'-P-C4' energy: -67.991
flat angles P-C4'-P energy: -42.814
tors. eta vs tors. theta energy: -65.193
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -868.949384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.949384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.029450 (E_RNA)
where:
Base-Base interactions energy: -602.592
where: short stacking energy: -248.927
Base-Backbone interact. energy: 0.671
local terms energy: -269.108791
where:
bonds (distance) C4'-P energy: -63.784
bonds (distance) P-C4' energy: -49.053
flat angles C4'-P-C4' energy: -50.913
flat angles P-C4'-P energy: -46.828
tors. eta vs tors. theta energy: -58.531
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -904.528218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.528218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.272090 (E_RNA)
where:
Base-Base interactions energy: -617.176
where: short stacking energy: -259.007
Base-Backbone interact. energy: 2.619
local terms energy: -290.714813
where:
bonds (distance) C4'-P energy: -51.241
bonds (distance) P-C4' energy: -64.910
flat angles C4'-P-C4' energy: -60.273
flat angles P-C4'-P energy: -43.286
tors. eta vs tors. theta energy: -71.005
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -817.385495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.385495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.092889 (E_RNA)
where:
Base-Base interactions energy: -581.162
where: short stacking energy: -251.387
Base-Backbone interact. energy: 3.186
local terms energy: -241.117252
where:
bonds (distance) C4'-P energy: -45.779
bonds (distance) P-C4' energy: -53.611
flat angles C4'-P-C4' energy: -46.010
flat angles P-C4'-P energy: -33.499
tors. eta vs tors. theta energy: -62.218
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1264.972164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.972164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.879630 (E_RNA)
where:
Base-Base interactions energy: -882.560
where: short stacking energy: -369.302
Base-Backbone interact. energy: 0.044
local terms energy: -383.363411
where:
bonds (distance) C4'-P energy: -63.039
bonds (distance) P-C4' energy: -71.833
flat angles C4'-P-C4' energy: -76.789
flat angles P-C4'-P energy: -59.245
tors. eta vs tors. theta energy: -112.457
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1194.519710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.519710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.283730 (E_RNA)
where:
Base-Base interactions energy: -847.713
where: short stacking energy: -343.744
Base-Backbone interact. energy: -0.777
local terms energy: -347.794011
where:
bonds (distance) C4'-P energy: -52.182
bonds (distance) P-C4' energy: -66.609
flat angles C4'-P-C4' energy: -75.713
flat angles P-C4'-P energy: -55.448
tors. eta vs tors. theta energy: -97.841
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: 4
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1150.336270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.336270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.283723 (E_RNA)
where:
Base-Base interactions energy: -809.276
where: short stacking energy: -332.156
Base-Backbone interact. energy: 0.347
local terms energy: -342.354479
where:
bonds (distance) C4'-P energy: -72.589
bonds (distance) P-C4' energy: -57.017
flat angles C4'-P-C4' energy: -71.194
flat angles P-C4'-P energy: -51.086
tors. eta vs tors. theta energy: -90.469
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: 4, replica: 9
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -1152.864161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.864161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.314196 (E_RNA)
where:
Base-Base interactions energy: -816.910
where: short stacking energy: -334.463
Base-Backbone interact. energy: 0.885
local terms energy: -337.289127
where:
bonds (distance) C4'-P energy: -60.656
bonds (distance) P-C4' energy: -65.543
flat angles C4'-P-C4' energy: -68.390
flat angles P-C4'-P energy: -45.316
tors. eta vs tors. theta energy: -97.384
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1005.321927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.321927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.974584 (E_RNA)
where:
Base-Base interactions energy: -706.962
where: short stacking energy: -286.304
Base-Backbone interact. energy: 1.357
local terms energy: -300.460977
where:
bonds (distance) C4'-P energy: -66.625
bonds (distance) P-C4' energy: -63.759
flat angles C4'-P-C4' energy: -67.868
flat angles P-C4'-P energy: -41.838
tors. eta vs tors. theta energy: -60.370
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -947.334458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.334458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.526887 (E_RNA)
where:
Base-Base interactions energy: -643.856
where: short stacking energy: -248.269
Base-Backbone interact. energy: 0.863
local terms energy: -304.533240
where:
bonds (distance) C4'-P energy: -63.191
bonds (distance) P-C4' energy: -65.721
flat angles C4'-P-C4' energy: -67.366
flat angles P-C4'-P energy: -44.101
tors. eta vs tors. theta energy: -64.154
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -911.352854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.352854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.699297 (E_RNA)
where:
Base-Base interactions energy: -621.945
where: short stacking energy: -268.355
Base-Backbone interact. energy: -1.068
local terms energy: -289.686202
where:
bonds (distance) C4'-P energy: -51.597
bonds (distance) P-C4' energy: -51.088
flat angles C4'-P-C4' energy: -73.841
flat angles P-C4'-P energy: -41.570
tors. eta vs tors. theta energy: -71.591
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: 8, replica: 2
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -886.586403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.586403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.223637 (E_RNA)
where:
Base-Base interactions energy: -634.193
where: short stacking energy: -263.427
Base-Backbone interact. energy: -1.085
local terms energy: -251.945206
where:
bonds (distance) C4'-P energy: -44.553
bonds (distance) P-C4' energy: -56.201
flat angles C4'-P-C4' energy: -58.201
flat angles P-C4'-P energy: -40.963
tors. eta vs tors. theta energy: -52.027
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -864.097167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.097167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.057602 (E_RNA)
where:
Base-Base interactions energy: -597.025
where: short stacking energy: -239.511
Base-Backbone interact. energy: -2.143
local terms energy: -267.889749
where:
bonds (distance) C4'-P energy: -51.297
bonds (distance) P-C4' energy: -55.484
flat angles C4'-P-C4' energy: -68.937
flat angles P-C4'-P energy: -30.513
tors. eta vs tors. theta energy: -61.660
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -808.294506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.294506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.343093 (E_RNA)
where:
Base-Base interactions energy: -554.175
where: short stacking energy: -223.651
Base-Backbone interact. energy: 1.413
local terms energy: -258.580942
where:
bonds (distance) C4'-P energy: -55.132
bonds (distance) P-C4' energy: -61.824
flat angles C4'-P-C4' energy: -53.568
flat angles P-C4'-P energy: -43.619
tors. eta vs tors. theta energy: -44.439
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1256.469871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.469871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.884537 (E_RNA)
where:
Base-Base interactions energy: -886.565
where: short stacking energy: -347.141
Base-Backbone interact. energy: -1.301
local terms energy: -369.018754
where:
bonds (distance) C4'-P energy: -65.594
bonds (distance) P-C4' energy: -78.318
flat angles C4'-P-C4' energy: -76.666
flat angles P-C4'-P energy: -50.497
tors. eta vs tors. theta energy: -97.943
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1212.422506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.422506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.125048 (E_RNA)
where:
Base-Base interactions energy: -840.954
where: short stacking energy: -359.429
Base-Backbone interact. energy: -0.286
local terms energy: -372.885469
where:
bonds (distance) C4'-P energy: -61.109
bonds (distance) P-C4' energy: -70.399
flat angles C4'-P-C4' energy: -78.655
flat angles P-C4'-P energy: -54.562
tors. eta vs tors. theta energy: -108.160
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: 9
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1175.388389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.388389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.205783 (E_RNA)
where:
Base-Base interactions energy: -820.975
where: short stacking energy: -334.377
Base-Backbone interact. energy: -0.770
local terms energy: -354.460245
where:
bonds (distance) C4'-P energy: -65.944
bonds (distance) P-C4' energy: -54.719
flat angles C4'-P-C4' energy: -73.266
flat angles P-C4'-P energy: -60.520
tors. eta vs tors. theta energy: -100.012
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -1129.592109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.592109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.416385 (E_RNA)
where:
Base-Base interactions energy: -797.701
where: short stacking energy: -319.555
Base-Backbone interact. energy: 1.013
local terms energy: -333.728324
where:
bonds (distance) C4'-P energy: -60.463
bonds (distance) P-C4' energy: -65.540
flat angles C4'-P-C4' energy: -69.923
flat angles P-C4'-P energy: -48.651
tors. eta vs tors. theta energy: -89.152
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -1021.585919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.585919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.790995 (E_RNA)
where:
Base-Base interactions energy: -711.968
where: short stacking energy: -293.052
Base-Backbone interact. energy: -1.149
local terms energy: -308.674497
where:
bonds (distance) C4'-P energy: -53.246
bonds (distance) P-C4' energy: -62.474
flat angles C4'-P-C4' energy: -75.806
flat angles P-C4'-P energy: -39.570
tors. eta vs tors. theta energy: -77.579
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -1003.181748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.181748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.881035 (E_RNA)
where:
Base-Base interactions energy: -683.633
where: short stacking energy: -308.445
Base-Backbone interact. energy: -1.123
local terms energy: -319.125403
where:
bonds (distance) C4'-P energy: -52.321
bonds (distance) P-C4' energy: -69.416
flat angles C4'-P-C4' energy: -73.901
flat angles P-C4'-P energy: -37.361
tors. eta vs tors. theta energy: -86.126
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -938.795697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.795697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.348310 (E_RNA)
where:
Base-Base interactions energy: -650.175
where: short stacking energy: -277.671
Base-Backbone interact. energy: -0.435
local terms energy: -288.737959
where:
bonds (distance) C4'-P energy: -46.614
bonds (distance) P-C4' energy: -51.215
flat angles C4'-P-C4' energy: -64.816
flat angles P-C4'-P energy: -50.529
tors. eta vs tors. theta energy: -75.564
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -893.915487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.915487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.048425 (E_RNA)
where:
Base-Base interactions energy: -610.051
where: short stacking energy: -238.040
Base-Backbone interact. energy: 0.154
local terms energy: -286.152249
where:
bonds (distance) C4'-P energy: -55.181
bonds (distance) P-C4' energy: -63.102
flat angles C4'-P-C4' energy: -65.130
flat angles P-C4'-P energy: -45.337
tors. eta vs tors. theta energy: -57.402
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -806.128872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.128872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.866292 (E_RNA)
where:
Base-Base interactions energy: -543.981
where: short stacking energy: -233.358
Base-Backbone interact. energy: 0.382
local terms energy: -266.267533
where:
bonds (distance) C4'-P energy: -55.483
bonds (distance) P-C4' energy: -60.393
flat angles C4'-P-C4' energy: -56.855
flat angles P-C4'-P energy: -36.997
tors. eta vs tors. theta energy: -56.539
Dist. restrs. and SS energy: 3.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -792.940784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.940784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.292685 (E_RNA)
where:
Base-Base interactions energy: -565.003
where: short stacking energy: -228.372
Base-Backbone interact. energy: 2.251
local terms energy: -233.748468
where:
bonds (distance) C4'-P energy: -48.166
bonds (distance) P-C4' energy: -62.650
flat angles C4'-P-C4' energy: -55.424
flat angles P-C4'-P energy: -24.406
tors. eta vs tors. theta energy: -43.102
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1248.793633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.793633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.976836 (E_RNA)
where:
Base-Base interactions energy: -871.880
where: short stacking energy: -352.205
Base-Backbone interact. energy: -1.238
local terms energy: -375.858618
where:
bonds (distance) C4'-P energy: -73.245
bonds (distance) P-C4' energy: -68.272
flat angles C4'-P-C4' energy: -83.959
flat angles P-C4'-P energy: -51.766
tors. eta vs tors. theta energy: -98.616
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1203.329363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.329363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.637445 (E_RNA)
where:
Base-Base interactions energy: -822.458
where: short stacking energy: -355.743
Base-Backbone interact. energy: -0.411
local terms energy: -380.768896
where:
bonds (distance) C4'-P energy: -67.551
bonds (distance) P-C4' energy: -70.670
flat angles C4'-P-C4' energy: -72.156
flat angles P-C4'-P energy: -53.434
tors. eta vs tors. theta energy: -116.958
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1192.070127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.070127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.539125 (E_RNA)
where:
Base-Base interactions energy: -835.585
where: short stacking energy: -339.445
Base-Backbone interact. energy: -0.756
local terms energy: -356.197837
where:
bonds (distance) C4'-P energy: -71.166
bonds (distance) P-C4' energy: -62.174
flat angles C4'-P-C4' energy: -71.722
flat angles P-C4'-P energy: -48.536
tors. eta vs tors. theta energy: -102.600
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1151.956347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.956347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.242128 (E_RNA)
where:
Base-Base interactions energy: -822.171
where: short stacking energy: -321.684
Base-Backbone interact. energy: 5.392
local terms energy: -335.462873
where:
bonds (distance) C4'-P energy: -60.927
bonds (distance) P-C4' energy: -63.291
flat angles C4'-P-C4' energy: -69.201
flat angles P-C4'-P energy: -53.408
tors. eta vs tors. theta energy: -88.637
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -1047.294553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.294553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.957092 (E_RNA)
where:
Base-Base interactions energy: -738.767
where: short stacking energy: -324.461
Base-Backbone interact. energy: -0.270
local terms energy: -308.920369
where:
bonds (distance) C4'-P energy: -53.998
bonds (distance) P-C4' energy: -54.429
flat angles C4'-P-C4' energy: -75.310
flat angles P-C4'-P energy: -40.948
tors. eta vs tors. theta energy: -84.234
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -1013.922917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.922917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.487697 (E_RNA)
where:
Base-Base interactions energy: -709.169
where: short stacking energy: -320.069
Base-Backbone interact. energy: -1.665
local terms energy: -303.653963
where:
bonds (distance) C4'-P energy: -46.733
bonds (distance) P-C4' energy: -58.766
flat angles C4'-P-C4' energy: -66.563
flat angles P-C4'-P energy: -45.164
tors. eta vs tors. theta energy: -86.428
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -930.253677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.253677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.972471 (E_RNA)
where:
Base-Base interactions energy: -645.101
where: short stacking energy: -255.752
Base-Backbone interact. energy: -0.381
local terms energy: -286.490506
where:
bonds (distance) C4'-P energy: -53.747
bonds (distance) P-C4' energy: -71.487
flat angles C4'-P-C4' energy: -53.731
flat angles P-C4'-P energy: -44.700
tors. eta vs tors. theta energy: -62.826
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: 8, replica: 6
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -891.498114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.498114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.250398 (E_RNA)
where:
Base-Base interactions energy: -619.408
where: short stacking energy: -260.733
Base-Backbone interact. energy: 2.016
local terms energy: -274.859322
where:
bonds (distance) C4'-P energy: -61.899
bonds (distance) P-C4' energy: -49.519
flat angles C4'-P-C4' energy: -69.862
flat angles P-C4'-P energy: -37.585
tors. eta vs tors. theta energy: -55.995
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -838.779330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.779330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.535635 (E_RNA)
where:
Base-Base interactions energy: -600.754
where: short stacking energy: -247.526
Base-Backbone interact. energy: -0.845
local terms energy: -241.936327
where:
bonds (distance) C4'-P energy: -47.650
bonds (distance) P-C4' energy: -50.223
flat angles C4'-P-C4' energy: -61.199
flat angles P-C4'-P energy: -24.702
tors. eta vs tors. theta energy: -58.162
Dist. restrs. and SS energy: 4.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -781.950372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.950372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.389293 (E_RNA)
where:
Base-Base interactions energy: -542.244
where: short stacking energy: -215.469
Base-Backbone interact. energy: 2.850
local terms energy: -243.995388
where:
bonds (distance) C4'-P energy: -46.657
bonds (distance) P-C4' energy: -55.137
flat angles C4'-P-C4' energy: -56.332
flat angles P-C4'-P energy: -35.223
tors. eta vs tors. theta energy: -50.646
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1281.754196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.754196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.000770 (E_RNA)
where:
Base-Base interactions energy: -908.757
where: short stacking energy: -361.552
Base-Backbone interact. energy: -1.835
local terms energy: -371.408885
where:
bonds (distance) C4'-P energy: -72.332
bonds (distance) P-C4' energy: -64.438
flat angles C4'-P-C4' energy: -78.872
flat angles P-C4'-P energy: -61.181
tors. eta vs tors. theta energy: -94.586
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1231.728433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.728433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.092964 (E_RNA)
where:
Base-Base interactions energy: -866.111
where: short stacking energy: -362.800
Base-Backbone interact. energy: 0.240
local terms energy: -366.222558
where:
bonds (distance) C4'-P energy: -57.886
bonds (distance) P-C4' energy: -70.298
flat angles C4'-P-C4' energy: -76.450
flat angles P-C4'-P energy: -50.693
tors. eta vs tors. theta energy: -110.894
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1203.288700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.288700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.193753 (E_RNA)
where:
Base-Base interactions energy: -868.142
where: short stacking energy: -352.304
Base-Backbone interact. energy: 5.057
local terms energy: -341.108438
where:
bonds (distance) C4'-P energy: -55.561
bonds (distance) P-C4' energy: -67.725
flat angles C4'-P-C4' energy: -72.978
flat angles P-C4'-P energy: -46.166
tors. eta vs tors. theta energy: -98.679
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1149.050166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.050166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.975353 (E_RNA)
where:
Base-Base interactions energy: -807.900
where: short stacking energy: -322.755
Base-Backbone interact. energy: -0.264
local terms energy: -341.811384
where:
bonds (distance) C4'-P energy: -71.034
bonds (distance) P-C4' energy: -66.062
flat angles C4'-P-C4' energy: -76.225
flat angles P-C4'-P energy: -48.819
tors. eta vs tors. theta energy: -79.672
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -1085.697630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.697630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.545687 (E_RNA)
where:
Base-Base interactions energy: -760.470
where: short stacking energy: -312.359
Base-Backbone interact. energy: -0.570
local terms energy: -325.504885
where:
bonds (distance) C4'-P energy: -62.655
bonds (distance) P-C4' energy: -64.359
flat angles C4'-P-C4' energy: -64.478
flat angles P-C4'-P energy: -50.702
tors. eta vs tors. theta energy: -83.309
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -964.846274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.846274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.684612 (E_RNA)
where:
Base-Base interactions energy: -674.923
where: short stacking energy: -291.296
Base-Backbone interact. energy: 0.103
local terms energy: -290.864645
where:
bonds (distance) C4'-P energy: -55.887
bonds (distance) P-C4' energy: -56.071
flat angles C4'-P-C4' energy: -59.179
flat angles P-C4'-P energy: -45.695
tors. eta vs tors. theta energy: -74.033
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -932.352175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.352175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.020394 (E_RNA)
where:
Base-Base interactions energy: -658.761
where: short stacking energy: -281.065
Base-Backbone interact. energy: -0.668
local terms energy: -273.590701
where:
bonds (distance) C4'-P energy: -53.559
bonds (distance) P-C4' energy: -55.259
flat angles C4'-P-C4' energy: -55.877
flat angles P-C4'-P energy: -48.766
tors. eta vs tors. theta energy: -60.130
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -943.779261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.779261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.790533 (E_RNA)
where:
Base-Base interactions energy: -639.288
where: short stacking energy: -281.291
Base-Backbone interact. energy: -0.345
local terms energy: -306.157784
where:
bonds (distance) C4'-P energy: -51.148
bonds (distance) P-C4' energy: -62.067
flat angles C4'-P-C4' energy: -74.597
flat angles P-C4'-P energy: -42.873
tors. eta vs tors. theta energy: -75.473
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -811.031725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.031725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.386998 (E_RNA)
where:
Base-Base interactions energy: -584.123
where: short stacking energy: -249.265
Base-Backbone interact. energy: 1.212
local terms energy: -234.475927
where:
bonds (distance) C4'-P energy: -39.616
bonds (distance) P-C4' energy: -38.984
flat angles C4'-P-C4' energy: -59.302
flat angles P-C4'-P energy: -44.465
tors. eta vs tors. theta energy: -52.109
Dist. restrs. and SS energy: 6.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -810.804852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.804852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.022843 (E_RNA)
where:
Base-Base interactions energy: -583.349
where: short stacking energy: -222.259
Base-Backbone interact. energy: 4.918
local terms energy: -234.591335
where:
bonds (distance) C4'-P energy: -38.710
bonds (distance) P-C4' energy: -46.976
flat angles C4'-P-C4' energy: -61.963
flat angles P-C4'-P energy: -35.923
tors. eta vs tors. theta energy: -51.020
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1256.926830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.926830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.885110 (E_RNA)
where:
Base-Base interactions energy: -880.047
where: short stacking energy: -366.693
Base-Backbone interact. energy: -0.855
local terms energy: -376.982368
where:
bonds (distance) C4'-P energy: -59.517
bonds (distance) P-C4' energy: -68.667
flat angles C4'-P-C4' energy: -82.964
flat angles P-C4'-P energy: -57.099
tors. eta vs tors. theta energy: -108.736
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1214.941497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.941497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.583725 (E_RNA)
where:
Base-Base interactions energy: -844.720
where: short stacking energy: -357.265
Base-Backbone interact. energy: -0.710
local terms energy: -372.154319
where:
bonds (distance) C4'-P energy: -72.822
bonds (distance) P-C4' energy: -68.258
flat angles C4'-P-C4' energy: -72.180
flat angles P-C4'-P energy: -54.004
tors. eta vs tors. theta energy: -104.890
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: 3, replica: 9
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1189.519493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.519493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.569518 (E_RNA)
where:
Base-Base interactions energy: -831.998
where: short stacking energy: -341.556
Base-Backbone interact. energy: -2.302
local terms energy: -356.269592
where:
bonds (distance) C4'-P energy: -65.741
bonds (distance) P-C4' energy: -61.236
flat angles C4'-P-C4' energy: -72.796
flat angles P-C4'-P energy: -51.550
tors. eta vs tors. theta energy: -104.947
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1143.676952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.676952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.440254 (E_RNA)
where:
Base-Base interactions energy: -817.728
where: short stacking energy: -334.473
Base-Backbone interact. energy: 1.393
local terms energy: -328.143962
where:
bonds (distance) C4'-P energy: -59.640
bonds (distance) P-C4' energy: -67.111
flat angles C4'-P-C4' energy: -72.623
flat angles P-C4'-P energy: -35.408
tors. eta vs tors. theta energy: -93.362
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1075.575364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.575364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.345732 (E_RNA)
where:
Base-Base interactions energy: -752.829
where: short stacking energy: -314.743
Base-Backbone interact. energy: -0.310
local terms energy: -323.206799
where:
bonds (distance) C4'-P energy: -63.792
bonds (distance) P-C4' energy: -64.096
flat angles C4'-P-C4' energy: -67.949
flat angles P-C4'-P energy: -43.473
tors. eta vs tors. theta energy: -83.897
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -938.765038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.765038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.375728 (E_RNA)
where:
Base-Base interactions energy: -659.189
where: short stacking energy: -274.138
Base-Backbone interact. energy: 0.924
local terms energy: -281.393986
where:
bonds (distance) C4'-P energy: -47.639
bonds (distance) P-C4' energy: -59.234
flat angles C4'-P-C4' energy: -66.657
flat angles P-C4'-P energy: -43.157
tors. eta vs tors. theta energy: -64.707
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -911.388793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.388793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.169653 (E_RNA)
where:
Base-Base interactions energy: -613.572
where: short stacking energy: -253.947
Base-Backbone interact. energy: -0.951
local terms energy: -297.646964
where:
bonds (distance) C4'-P energy: -47.163
bonds (distance) P-C4' energy: -61.603
flat angles C4'-P-C4' energy: -71.408
flat angles P-C4'-P energy: -44.539
tors. eta vs tors. theta energy: -72.933
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -918.455526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.455526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.568063 (E_RNA)
where:
Base-Base interactions energy: -633.827
where: short stacking energy: -273.054
Base-Backbone interact. energy: -0.126
local terms energy: -285.614921
where:
bonds (distance) C4'-P energy: -53.371
bonds (distance) P-C4' energy: -55.596
flat angles C4'-P-C4' energy: -70.050
flat angles P-C4'-P energy: -37.848
tors. eta vs tors. theta energy: -68.750
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -837.444748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.444748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.920620 (E_RNA)
where:
Base-Base interactions energy: -573.881
where: short stacking energy: -248.025
Base-Backbone interact. energy: 1.781
local terms energy: -266.820861
where:
bonds (distance) C4'-P energy: -52.625
bonds (distance) P-C4' energy: -65.093
flat angles C4'-P-C4' energy: -67.703
flat angles P-C4'-P energy: -30.586
tors. eta vs tors. theta energy: -50.813
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: 10, replica: 5
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -800.923764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.923764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.195750 (E_RNA)
where:
Base-Base interactions energy: -546.506
where: short stacking energy: -238.021
Base-Backbone interact. energy: 4.035
local terms energy: -260.725027
where:
bonds (distance) C4'-P energy: -50.560
bonds (distance) P-C4' energy: -49.814
flat angles C4'-P-C4' energy: -59.420
flat angles P-C4'-P energy: -42.590
tors. eta vs tors. theta energy: -58.341
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1219.524489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.524489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.967402 (E_RNA)
where:
Base-Base interactions energy: -853.045
where: short stacking energy: -356.647
Base-Backbone interact. energy: 2.313
local terms energy: -369.235783
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -71.743
flat angles C4'-P-C4' energy: -80.151
flat angles P-C4'-P energy: -58.352
tors. eta vs tors. theta energy: -96.943
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1224.892667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.892667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.811486 (E_RNA)
where:
Base-Base interactions energy: -840.229
where: short stacking energy: -364.107
Base-Backbone interact. energy: -0.827
local terms energy: -385.756275
where:
bonds (distance) C4'-P energy: -74.248
bonds (distance) P-C4' energy: -77.959
flat angles C4'-P-C4' energy: -78.042
flat angles P-C4'-P energy: -52.102
tors. eta vs tors. theta energy: -103.406
Dist. restrs. and SS energy: 1.919 (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: 4
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1171.248540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.248540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.506094 (E_RNA)
where:
Base-Base interactions energy: -831.961
where: short stacking energy: -335.966
Base-Backbone interact. energy: -1.415
local terms energy: -339.130666
where:
bonds (distance) C4'-P energy: -66.991
bonds (distance) P-C4' energy: -63.104
flat angles C4'-P-C4' energy: -73.045
flat angles P-C4'-P energy: -41.991
tors. eta vs tors. theta energy: -94.000
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1144.249346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.249346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.672470 (E_RNA)
where:
Base-Base interactions energy: -803.487
where: short stacking energy: -336.524
Base-Backbone interact. energy: 0.331
local terms energy: -341.516490
where:
bonds (distance) C4'-P energy: -50.157
bonds (distance) P-C4' energy: -58.916
flat angles C4'-P-C4' energy: -73.538
flat angles P-C4'-P energy: -60.716
tors. eta vs tors. theta energy: -98.190
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1063.613301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.613301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.154092 (E_RNA)
where:
Base-Base interactions energy: -743.264
where: short stacking energy: -311.423
Base-Backbone interact. energy: -0.229
local terms energy: -320.661447
where:
bonds (distance) C4'-P energy: -51.602
bonds (distance) P-C4' energy: -64.364
flat angles C4'-P-C4' energy: -73.048
flat angles P-C4'-P energy: -56.531
tors. eta vs tors. theta energy: -75.117
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -946.870565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.870565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.285173 (E_RNA)
where:
Base-Base interactions energy: -652.261
where: short stacking energy: -283.641
Base-Backbone interact. energy: -1.176
local terms energy: -294.960961
where:
bonds (distance) C4'-P energy: -54.441
bonds (distance) P-C4' energy: -61.614
flat angles C4'-P-C4' energy: -67.985
flat angles P-C4'-P energy: -46.954
tors. eta vs tors. theta energy: -63.967
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -949.359471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.359471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.751198 (E_RNA)
where:
Base-Base interactions energy: -662.223
where: short stacking energy: -284.692
Base-Backbone interact. energy: -0.545
local terms energy: -286.983256
where:
bonds (distance) C4'-P energy: -47.037
bonds (distance) P-C4' energy: -61.979
flat angles C4'-P-C4' energy: -57.524
flat angles P-C4'-P energy: -48.584
tors. eta vs tors. theta energy: -71.859
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -919.745790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.745790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.921379 (E_RNA)
where:
Base-Base interactions energy: -624.225
where: short stacking energy: -260.038
Base-Backbone interact. energy: -2.707
local terms energy: -293.989361
where:
bonds (distance) C4'-P energy: -48.638
bonds (distance) P-C4' energy: -57.274
flat angles C4'-P-C4' energy: -68.156
flat angles P-C4'-P energy: -39.206
tors. eta vs tors. theta energy: -80.715
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -810.237988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.237988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.071557 (E_RNA)
where:
Base-Base interactions energy: -538.308
where: short stacking energy: -213.641
Base-Backbone interact. energy: -0.120
local terms energy: -275.644407
where:
bonds (distance) C4'-P energy: -41.747
bonds (distance) P-C4' energy: -65.454
flat angles C4'-P-C4' energy: -58.974
flat angles P-C4'-P energy: -47.086
tors. eta vs tors. theta energy: -62.385
Dist. restrs. and SS energy: 3.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -827.915097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.915097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.749334 (E_RNA)
where:
Base-Base interactions energy: -584.116
where: short stacking energy: -242.923
Base-Backbone interact. energy: 4.290
local terms energy: -248.923086
where:
bonds (distance) C4'-P energy: -60.988
bonds (distance) P-C4' energy: -55.254
flat angles C4'-P-C4' energy: -54.207
flat angles P-C4'-P energy: -25.904
tors. eta vs tors. theta energy: -52.571
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1228.870096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.870096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.174161 (E_RNA)
where:
Base-Base interactions energy: -887.608
where: short stacking energy: -366.664
Base-Backbone interact. energy: -1.486
local terms energy: -340.080103
where:
bonds (distance) C4'-P energy: -61.496
bonds (distance) P-C4' energy: -60.165
flat angles C4'-P-C4' energy: -66.055
flat angles P-C4'-P energy: -50.086
tors. eta vs tors. theta energy: -102.278
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1202.849564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.849564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.465352 (E_RNA)
where:
Base-Base interactions energy: -842.369
where: short stacking energy: -359.092
Base-Backbone interact. energy: -0.427
local terms energy: -360.669575
where:
bonds (distance) C4'-P energy: -63.310
bonds (distance) P-C4' energy: -66.788
flat angles C4'-P-C4' energy: -78.008
flat angles P-C4'-P energy: -52.136
tors. eta vs tors. theta energy: -100.428
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1152.982690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.982690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.445993 (E_RNA)
where:
Base-Base interactions energy: -801.171
where: short stacking energy: -316.242
Base-Backbone interact. energy: -2.411
local terms energy: -350.671629
where:
bonds (distance) C4'-P energy: -68.925
bonds (distance) P-C4' energy: -68.058
flat angles C4'-P-C4' energy: -71.636
flat angles P-C4'-P energy: -50.823
tors. eta vs tors. theta energy: -91.230
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1135.290687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.290687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.178719 (E_RNA)
where:
Base-Base interactions energy: -795.873
where: short stacking energy: -333.640
Base-Backbone interact. energy: -1.376
local terms energy: -338.929184
where:
bonds (distance) C4'-P energy: -61.839
bonds (distance) P-C4' energy: -59.784
flat angles C4'-P-C4' energy: -71.506
flat angles P-C4'-P energy: -49.913
tors. eta vs tors. theta energy: -95.887
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1056.268774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.268774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.279203 (E_RNA)
where:
Base-Base interactions energy: -743.019
where: short stacking energy: -292.385
Base-Backbone interact. energy: -0.733
local terms energy: -313.526972
where:
bonds (distance) C4'-P energy: -52.516
bonds (distance) P-C4' energy: -58.507
flat angles C4'-P-C4' energy: -61.846
flat angles P-C4'-P energy: -60.195
tors. eta vs tors. theta energy: -80.463
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -967.351636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.351636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.304959 (E_RNA)
where:
Base-Base interactions energy: -658.239
where: short stacking energy: -284.043
Base-Backbone interact. energy: -2.494
local terms energy: -307.571577
where:
bonds (distance) C4'-P energy: -64.693
bonds (distance) P-C4' energy: -54.416
flat angles C4'-P-C4' energy: -72.453
flat angles P-C4'-P energy: -47.927
tors. eta vs tors. theta energy: -68.082
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: 2
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -919.932555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.932555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.667408 (E_RNA)
where:
Base-Base interactions energy: -620.485
where: short stacking energy: -267.574
Base-Backbone interact. energy: 1.188
local terms energy: -301.370505
where:
bonds (distance) C4'-P energy: -53.100
bonds (distance) P-C4' energy: -64.593
flat angles C4'-P-C4' energy: -60.712
flat angles P-C4'-P energy: -47.409
tors. eta vs tors. theta energy: -75.557
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -868.324493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.324493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.104325 (E_RNA)
where:
Base-Base interactions energy: -604.137
where: short stacking energy: -251.904
Base-Backbone interact. energy: 5.521
local terms energy: -276.488480
where:
bonds (distance) C4'-P energy: -56.765
bonds (distance) P-C4' energy: -61.485
flat angles C4'-P-C4' energy: -64.472
flat angles P-C4'-P energy: -33.002
tors. eta vs tors. theta energy: -60.763
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -889.824644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.824644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.841062 (E_RNA)
where:
Base-Base interactions energy: -608.344
where: short stacking energy: -248.290
Base-Backbone interact. energy: -0.085
local terms energy: -282.412578
where:
bonds (distance) C4'-P energy: -54.743
bonds (distance) P-C4' energy: -54.026
flat angles C4'-P-C4' energy: -65.692
flat angles P-C4'-P energy: -44.759
tors. eta vs tors. theta energy: -63.192
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -788.319551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.319551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.082959 (E_RNA)
where:
Base-Base interactions energy: -550.991
where: short stacking energy: -227.517
Base-Backbone interact. energy: 5.796
local terms energy: -246.888304
where:
bonds (distance) C4'-P energy: -51.441
bonds (distance) P-C4' energy: -53.556
flat angles C4'-P-C4' energy: -57.680
flat angles P-C4'-P energy: -40.232
tors. eta vs tors. theta energy: -43.979
Dist. restrs. and SS energy: 3.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1242.153096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.153096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.137609 (E_RNA)
where:
Base-Base interactions energy: -883.499
where: short stacking energy: -374.497
Base-Backbone interact. energy: 1.107
local terms energy: -360.745570
where:
bonds (distance) C4'-P energy: -64.221
bonds (distance) P-C4' energy: -68.578
flat angles C4'-P-C4' energy: -70.976
flat angles P-C4'-P energy: -49.397
tors. eta vs tors. theta energy: -107.574
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1212.830741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.830741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.248599 (E_RNA)
where:
Base-Base interactions energy: -873.057
where: short stacking energy: -342.216
Base-Backbone interact. energy: -0.955
local terms energy: -339.236475
where:
bonds (distance) C4'-P energy: -61.975
bonds (distance) P-C4' energy: -54.111
flat angles C4'-P-C4' energy: -73.566
flat angles P-C4'-P energy: -54.603
tors. eta vs tors. theta energy: -94.982
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1172.676425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.676425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.006969 (E_RNA)
where:
Base-Base interactions energy: -823.686
where: short stacking energy: -344.579
Base-Backbone interact. energy: -1.144
local terms energy: -348.177006
where:
bonds (distance) C4'-P energy: -68.875
bonds (distance) P-C4' energy: -61.481
flat angles C4'-P-C4' energy: -75.721
flat angles P-C4'-P energy: -39.891
tors. eta vs tors. theta energy: -102.210
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1120.703912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.703912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.853476 (E_RNA)
where:
Base-Base interactions energy: -789.423
where: short stacking energy: -323.699
Base-Backbone interact. energy: -1.453
local terms energy: -331.978046
where:
bonds (distance) C4'-P energy: -58.209
bonds (distance) P-C4' energy: -65.027
flat angles C4'-P-C4' energy: -69.097
flat angles P-C4'-P energy: -44.117
tors. eta vs tors. theta energy: -95.528
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: 5, replica: 8
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -1052.507576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.507576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.229024 (E_RNA)
where:
Base-Base interactions energy: -747.914
where: short stacking energy: -304.989
Base-Backbone interact. energy: -0.962
local terms energy: -304.353572
where:
bonds (distance) C4'-P energy: -59.496
bonds (distance) P-C4' energy: -55.773
flat angles C4'-P-C4' energy: -65.087
flat angles P-C4'-P energy: -41.815
tors. eta vs tors. theta energy: -82.184
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -953.510597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.510597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.709128 (E_RNA)
where:
Base-Base interactions energy: -652.122
where: short stacking energy: -263.874
Base-Backbone interact. energy: -0.460
local terms energy: -302.127498
where:
bonds (distance) C4'-P energy: -56.901
bonds (distance) P-C4' energy: -54.236
flat angles C4'-P-C4' energy: -76.860
flat angles P-C4'-P energy: -46.393
tors. eta vs tors. theta energy: -67.737
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -932.026459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.026459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.896736 (E_RNA)
where:
Base-Base interactions energy: -648.143
where: short stacking energy: -255.012
Base-Backbone interact. energy: -2.060
local terms energy: -282.693790
where:
bonds (distance) C4'-P energy: -61.329
bonds (distance) P-C4' energy: -58.839
flat angles C4'-P-C4' energy: -62.334
flat angles P-C4'-P energy: -39.623
tors. eta vs tors. theta energy: -60.568
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -861.608630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.608630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.090887 (E_RNA)
where:
Base-Base interactions energy: -596.675
where: short stacking energy: -228.837
Base-Backbone interact. energy: -0.122
local terms energy: -267.293774
where:
bonds (distance) C4'-P energy: -53.517
bonds (distance) P-C4' energy: -60.121
flat angles C4'-P-C4' energy: -64.514
flat angles P-C4'-P energy: -35.174
tors. eta vs tors. theta energy: -53.968
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: 9, replica: 1
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -882.825849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.825849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.271911 (E_RNA)
where:
Base-Base interactions energy: -624.097
where: short stacking energy: -253.348
Base-Backbone interact. energy: -0.697
local terms energy: -259.739842
where:
bonds (distance) C4'-P energy: -35.265
bonds (distance) P-C4' energy: -59.018
flat angles C4'-P-C4' energy: -59.639
flat angles P-C4'-P energy: -47.745
tors. eta vs tors. theta energy: -58.072
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -772.728109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.728109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.861666 (E_RNA)
where:
Base-Base interactions energy: -524.197
where: short stacking energy: -215.292
Base-Backbone interact. energy: -2.817
local terms energy: -248.847284
where:
bonds (distance) C4'-P energy: -38.477
bonds (distance) P-C4' energy: -60.508
flat angles C4'-P-C4' energy: -49.988
flat angles P-C4'-P energy: -46.576
tors. eta vs tors. theta energy: -53.297
Dist. restrs. and SS energy: 3.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1240.180084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.180084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.533233 (E_RNA)
where:
Base-Base interactions energy: -856.698
where: short stacking energy: -375.376
Base-Backbone interact. energy: -1.027
local terms energy: -382.807891
where:
bonds (distance) C4'-P energy: -70.030
bonds (distance) P-C4' energy: -69.145
flat angles C4'-P-C4' energy: -81.499
flat angles P-C4'-P energy: -57.960
tors. eta vs tors. theta energy: -104.175
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1216.519563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.519563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.539978 (E_RNA)
where:
Base-Base interactions energy: -863.692
where: short stacking energy: -341.734
Base-Backbone interact. energy: -0.047
local terms energy: -353.800125
where:
bonds (distance) C4'-P energy: -72.791
bonds (distance) P-C4' energy: -61.441
flat angles C4'-P-C4' energy: -76.637
flat angles P-C4'-P energy: -52.953
tors. eta vs tors. theta energy: -89.979
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1197.102841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.102841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.966823 (E_RNA)
where:
Base-Base interactions energy: -842.148
where: short stacking energy: -351.155
Base-Backbone interact. energy: 0.736
local terms energy: -356.555631
where:
bonds (distance) C4'-P energy: -57.788
bonds (distance) P-C4' energy: -71.887
flat angles C4'-P-C4' energy: -77.130
flat angles P-C4'-P energy: -46.078
tors. eta vs tors. theta energy: -103.672
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1129.487068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.487068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.081111 (E_RNA)
where:
Base-Base interactions energy: -806.447
where: short stacking energy: -325.698
Base-Backbone interact. energy: 0.611
local terms energy: -324.245858
where:
bonds (distance) C4'-P energy: -61.958
bonds (distance) P-C4' energy: -63.991
flat angles C4'-P-C4' energy: -66.769
flat angles P-C4'-P energy: -49.722
tors. eta vs tors. theta energy: -81.806
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -1049.170163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.170163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.052118 (E_RNA)
where:
Base-Base interactions energy: -733.543
where: short stacking energy: -305.191
Base-Backbone interact. energy: -0.161
local terms energy: -316.348258
where:
bonds (distance) C4'-P energy: -56.543
bonds (distance) P-C4' energy: -61.831
flat angles C4'-P-C4' energy: -72.604
flat angles P-C4'-P energy: -42.539
tors. eta vs tors. theta energy: -82.831
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: 6, replica: 6
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -958.319110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.319110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.088019 (E_RNA)
where:
Base-Base interactions energy: -664.210
where: short stacking energy: -270.180
Base-Backbone interact. energy: 0.130
local terms energy: -295.008059
where:
bonds (distance) C4'-P energy: -58.739
bonds (distance) P-C4' energy: -64.301
flat angles C4'-P-C4' energy: -60.616
flat angles P-C4'-P energy: -46.507
tors. eta vs tors. theta energy: -64.845
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -954.610304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.610304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.045816 (E_RNA)
where:
Base-Base interactions energy: -659.110
where: short stacking energy: -283.471
Base-Backbone interact. energy: 0.056
local terms energy: -295.991766
where:
bonds (distance) C4'-P energy: -50.800
bonds (distance) P-C4' energy: -60.524
flat angles C4'-P-C4' energy: -69.265
flat angles P-C4'-P energy: -32.668
tors. eta vs tors. theta energy: -82.735
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -919.299266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.299266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.233277 (E_RNA)
where:
Base-Base interactions energy: -645.209
where: short stacking energy: -279.115
Base-Backbone interact. energy: -0.873
local terms energy: -274.151594
where:
bonds (distance) C4'-P energy: -46.737
bonds (distance) P-C4' energy: -57.761
flat angles C4'-P-C4' energy: -61.618
flat angles P-C4'-P energy: -41.426
tors. eta vs tors. theta energy: -66.610
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -848.117658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.117658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.844932 (E_RNA)
where:
Base-Base interactions energy: -580.695
where: short stacking energy: -232.936
Base-Backbone interact. energy: -1.082
local terms energy: -271.067378
where:
bonds (distance) C4'-P energy: -52.692
bonds (distance) P-C4' energy: -50.886
flat angles C4'-P-C4' energy: -64.374
flat angles P-C4'-P energy: -42.073
tors. eta vs tors. theta energy: -61.043
Dist. restrs. and SS energy: 4.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -819.033413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.033413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.483030 (E_RNA)
where:
Base-Base interactions energy: -584.989
where: short stacking energy: -229.012
Base-Backbone interact. energy: 0.057
local terms energy: -236.550473
where:
bonds (distance) C4'-P energy: -60.215
bonds (distance) P-C4' energy: -40.118
flat angles C4'-P-C4' energy: -53.553
flat angles P-C4'-P energy: -33.335
tors. eta vs tors. theta energy: -49.329
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: 1, replica: 10
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1222.672925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.672925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.791885 (E_RNA)
where:
Base-Base interactions energy: -846.543
where: short stacking energy: -356.328
Base-Backbone interact. energy: -0.537
local terms energy: -377.712139
where:
bonds (distance) C4'-P energy: -74.331
bonds (distance) P-C4' energy: -64.914
flat angles C4'-P-C4' energy: -84.287
flat angles P-C4'-P energy: -53.555
tors. eta vs tors. theta energy: -100.625
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1229.113656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.113656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.647120 (E_RNA)
where:
Base-Base interactions energy: -889.693
where: short stacking energy: -353.975
Base-Backbone interact. energy: 0.431
local terms energy: -340.385140
where:
bonds (distance) C4'-P energy: -49.800
bonds (distance) P-C4' energy: -64.608
flat angles C4'-P-C4' energy: -77.202
flat angles P-C4'-P energy: -44.813
tors. eta vs tors. theta energy: -103.962
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1173.597985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.597985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.401748 (E_RNA)
where:
Base-Base interactions energy: -820.266
where: short stacking energy: -347.093
Base-Backbone interact. energy: -1.073
local terms energy: -353.062162
where:
bonds (distance) C4'-P energy: -61.853
bonds (distance) P-C4' energy: -64.482
flat angles C4'-P-C4' energy: -73.976
flat angles P-C4'-P energy: -48.790
tors. eta vs tors. theta energy: -103.961
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1141.657274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.657274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.527301 (E_RNA)
where:
Base-Base interactions energy: -803.201
where: short stacking energy: -319.074
Base-Backbone interact. energy: 5.495
local terms energy: -345.075532
where:
bonds (distance) C4'-P energy: -68.009
bonds (distance) P-C4' energy: -60.285
flat angles C4'-P-C4' energy: -73.586
flat angles P-C4'-P energy: -54.445
tors. eta vs tors. theta energy: -88.751
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -1008.853254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.853254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.092766 (E_RNA)
where:
Base-Base interactions energy: -700.242
where: short stacking energy: -305.706
Base-Backbone interact. energy: -0.633
local terms energy: -312.338746
where:
bonds (distance) C4'-P energy: -53.330
bonds (distance) P-C4' energy: -67.583
flat angles C4'-P-C4' energy: -74.734
flat angles P-C4'-P energy: -40.293
tors. eta vs tors. theta energy: -76.400
Dist. restrs. and SS energy: 4.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -1032.173671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.173671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.725389 (E_RNA)
where:
Base-Base interactions energy: -719.520
where: short stacking energy: -284.600
Base-Backbone interact. energy: 0.902
local terms energy: -314.106871
where:
bonds (distance) C4'-P energy: -54.901
bonds (distance) P-C4' energy: -63.516
flat angles C4'-P-C4' energy: -72.949
flat angles P-C4'-P energy: -47.132
tors. eta vs tors. theta energy: -75.609
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -941.639457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.639457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.160225 (E_RNA)
where:
Base-Base interactions energy: -649.932
where: short stacking energy: -272.449
Base-Backbone interact. energy: -0.330
local terms energy: -291.898122
where:
bonds (distance) C4'-P energy: -57.692
bonds (distance) P-C4' energy: -51.573
flat angles C4'-P-C4' energy: -70.952
flat angles P-C4'-P energy: -39.879
tors. eta vs tors. theta energy: -71.803
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -922.338741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.338741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.034090 (E_RNA)
where:
Base-Base interactions energy: -629.118
where: short stacking energy: -265.651
Base-Backbone interact. energy: -0.554
local terms energy: -295.362234
where:
bonds (distance) C4'-P energy: -53.067
bonds (distance) P-C4' energy: -67.057
flat angles C4'-P-C4' energy: -67.046
flat angles P-C4'-P energy: -44.931
tors. eta vs tors. theta energy: -63.261
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -822.554731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.554731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.240005 (E_RNA)
where:
Base-Base interactions energy: -566.937
where: short stacking energy: -220.540
Base-Backbone interact. energy: 3.360
local terms energy: -262.662962
where:
bonds (distance) C4'-P energy: -50.665
bonds (distance) P-C4' energy: -58.232
flat angles C4'-P-C4' energy: -57.155
flat angles P-C4'-P energy: -43.563
tors. eta vs tors. theta energy: -53.048
Dist. restrs. and SS energy: 3.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -816.674808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.674808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.571259 (E_RNA)
where:
Base-Base interactions energy: -580.004
where: short stacking energy: -225.672
Base-Backbone interact. energy: -0.019
local terms energy: -241.547787
where:
bonds (distance) C4'-P energy: -49.373
bonds (distance) P-C4' energy: -47.809
flat angles C4'-P-C4' energy: -51.917
flat angles P-C4'-P energy: -45.270
tors. eta vs tors. theta energy: -47.179
Dist. restrs. and SS energy: 4.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1234.652464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.652464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.371103 (E_RNA)
where:
Base-Base interactions energy: -865.091
where: short stacking energy: -374.935
Base-Backbone interact. energy: -1.195
local terms energy: -371.085307
where:
bonds (distance) C4'-P energy: -58.782
bonds (distance) P-C4' energy: -72.981
flat angles C4'-P-C4' energy: -80.326
flat angles P-C4'-P energy: -54.932
tors. eta vs tors. theta energy: -104.065
Dist. restrs. and SS energy: 2.719 (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: 9
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1210.094310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.094310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.576220 (E_RNA)
where:
Base-Base interactions energy: -840.732
where: short stacking energy: -339.543
Base-Backbone interact. energy: -0.710
local terms energy: -369.134457
where:
bonds (distance) C4'-P energy: -70.057
bonds (distance) P-C4' energy: -73.242
flat angles C4'-P-C4' energy: -75.777
flat angles P-C4'-P energy: -56.260
tors. eta vs tors. theta energy: -93.798
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1201.253070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.253070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.929409 (E_RNA)
where:
Base-Base interactions energy: -870.105
where: short stacking energy: -335.738
Base-Backbone interact. energy: 0.648
local terms energy: -333.472099
where:
bonds (distance) C4'-P energy: -59.147
bonds (distance) P-C4' energy: -62.647
flat angles C4'-P-C4' energy: -71.264
flat angles P-C4'-P energy: -46.876
tors. eta vs tors. theta energy: -93.538
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1137.301307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.301307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.159445 (E_RNA)
where:
Base-Base interactions energy: -797.724
where: short stacking energy: -322.149
Base-Backbone interact. energy: -1.106
local terms energy: -340.575070
where:
bonds (distance) C4'-P energy: -69.390
bonds (distance) P-C4' energy: -65.988
flat angles C4'-P-C4' energy: -68.392
flat angles P-C4'-P energy: -48.441
tors. eta vs tors. theta energy: -88.363
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -999.443121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.443121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.779150 (E_RNA)
where:
Base-Base interactions energy: -692.962
where: short stacking energy: -308.393
Base-Backbone interact. energy: -0.398
local terms energy: -309.419002
where:
bonds (distance) C4'-P energy: -50.582
bonds (distance) P-C4' energy: -46.879
flat angles C4'-P-C4' energy: -76.121
flat angles P-C4'-P energy: -46.948
tors. eta vs tors. theta energy: -88.890
Dist. restrs. and SS energy: 3.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -998.539497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.539497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.059216 (E_RNA)
where:
Base-Base interactions energy: -687.737
where: short stacking energy: -275.037
Base-Backbone interact. energy: -0.228
local terms energy: -311.094734
where:
bonds (distance) C4'-P energy: -59.019
bonds (distance) P-C4' energy: -59.942
flat angles C4'-P-C4' energy: -77.222
flat angles P-C4'-P energy: -47.666
tors. eta vs tors. theta energy: -67.246
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -957.034820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.034820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.922232 (E_RNA)
where:
Base-Base interactions energy: -669.456
where: short stacking energy: -286.928
Base-Backbone interact. energy: -0.049
local terms energy: -288.416897
where:
bonds (distance) C4'-P energy: -48.304
bonds (distance) P-C4' energy: -62.979
flat angles C4'-P-C4' energy: -55.779
flat angles P-C4'-P energy: -46.274
tors. eta vs tors. theta energy: -75.080
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -898.619428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.619428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.167312 (E_RNA)
where:
Base-Base interactions energy: -603.941
where: short stacking energy: -249.723
Base-Backbone interact. energy: 1.148
local terms energy: -299.374520
where:
bonds (distance) C4'-P energy: -55.897
bonds (distance) P-C4' energy: -64.380
flat angles C4'-P-C4' energy: -54.616
flat angles P-C4'-P energy: -48.639
tors. eta vs tors. theta energy: -75.842
Dist. restrs. and SS energy: 3.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -851.896102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.896102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.640878 (E_RNA)
where:
Base-Base interactions energy: -586.786
where: short stacking energy: -242.463
Base-Backbone interact. energy: -1.781
local terms energy: -264.074240
where:
bonds (distance) C4'-P energy: -53.239
bonds (distance) P-C4' energy: -58.905
flat angles C4'-P-C4' energy: -58.715
flat angles P-C4'-P energy: -41.151
tors. eta vs tors. theta energy: -52.065
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -752.311927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.311927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.319348 (E_RNA)
where:
Base-Base interactions energy: -542.395
where: short stacking energy: -219.787
Base-Backbone interact. energy: 0.153
local terms energy: -212.078206
where:
bonds (distance) C4'-P energy: -50.884
bonds (distance) P-C4' energy: -50.148
flat angles C4'-P-C4' energy: -49.796
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -39.150
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1223.729198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.729198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.247388 (E_RNA)
where:
Base-Base interactions energy: -852.721
where: short stacking energy: -362.278
Base-Backbone interact. energy: -1.083
local terms energy: -370.443456
where:
bonds (distance) C4'-P energy: -68.961
bonds (distance) P-C4' energy: -69.918
flat angles C4'-P-C4' energy: -74.806
flat angles P-C4'-P energy: -51.600
tors. eta vs tors. theta energy: -105.158
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1213.670883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.670883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.952300 (E_RNA)
where:
Base-Base interactions energy: -854.111
where: short stacking energy: -363.068
Base-Backbone interact. energy: 1.047
local terms energy: -360.888361
where:
bonds (distance) C4'-P energy: -61.317
bonds (distance) P-C4' energy: -68.933
flat angles C4'-P-C4' energy: -78.716
flat angles P-C4'-P energy: -50.897
tors. eta vs tors. theta energy: -101.024
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -1119.848615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.848615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.516342 (E_RNA)
where:
Base-Base interactions energy: -792.934
where: short stacking energy: -302.544
Base-Backbone interact. energy: -1.507
local terms energy: -326.075426
where:
bonds (distance) C4'-P energy: -60.638
bonds (distance) P-C4' energy: -61.570
flat angles C4'-P-C4' energy: -79.257
flat angles P-C4'-P energy: -44.522
tors. eta vs tors. theta energy: -80.088
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1158.501513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.501513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.388926 (E_RNA)
where:
Base-Base interactions energy: -811.396
where: short stacking energy: -309.147
Base-Backbone interact. energy: 0.783
local terms energy: -348.776103
where:
bonds (distance) C4'-P energy: -67.242
bonds (distance) P-C4' energy: -73.082
flat angles C4'-P-C4' energy: -75.756
flat angles P-C4'-P energy: -44.177
tors. eta vs tors. theta energy: -88.519
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -1043.417627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.417627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.798851 (E_RNA)
where:
Base-Base interactions energy: -739.515
where: short stacking energy: -308.076
Base-Backbone interact. energy: 5.610
local terms energy: -309.892964
where:
bonds (distance) C4'-P energy: -54.962
bonds (distance) P-C4' energy: -62.124
flat angles C4'-P-C4' energy: -66.758
flat angles P-C4'-P energy: -45.265
tors. eta vs tors. theta energy: -80.784
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -1022.039922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.039922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.414928 (E_RNA)
where:
Base-Base interactions energy: -693.531
where: short stacking energy: -304.509
Base-Backbone interact. energy: 0.673
local terms energy: -331.557366
where:
bonds (distance) C4'-P energy: -59.751
bonds (distance) P-C4' energy: -62.656
flat angles C4'-P-C4' energy: -69.279
flat angles P-C4'-P energy: -46.267
tors. eta vs tors. theta energy: -93.605
Dist. restrs. and SS energy: 2.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -958.175435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.175435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.436044 (E_RNA)
where:
Base-Base interactions energy: -651.057
where: short stacking energy: -271.786
Base-Backbone interact. energy: -0.110
local terms energy: -308.269086
where:
bonds (distance) C4'-P energy: -64.012
bonds (distance) P-C4' energy: -66.060
flat angles C4'-P-C4' energy: -63.510
flat angles P-C4'-P energy: -47.063
tors. eta vs tors. theta energy: -67.623
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -911.119390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.119390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.084464 (E_RNA)
where:
Base-Base interactions energy: -627.851
where: short stacking energy: -264.758
Base-Backbone interact. energy: 3.506
local terms energy: -287.739593
where:
bonds (distance) C4'-P energy: -48.683
bonds (distance) P-C4' energy: -59.496
flat angles C4'-P-C4' energy: -67.312
flat angles P-C4'-P energy: -43.202
tors. eta vs tors. theta energy: -69.047
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -825.128551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.128551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.643595 (E_RNA)
where:
Base-Base interactions energy: -575.585
where: short stacking energy: -239.797
Base-Backbone interact. energy: -2.722
local terms energy: -248.336113
where:
bonds (distance) C4'-P energy: -43.016
bonds (distance) P-C4' energy: -59.800
flat angles C4'-P-C4' energy: -63.756
flat angles P-C4'-P energy: -26.279
tors. eta vs tors. theta energy: -55.485
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -820.452606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.452606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.069511 (E_RNA)
where:
Base-Base interactions energy: -575.211
where: short stacking energy: -235.666
Base-Backbone interact. energy: 3.047
local terms energy: -255.905187
where:
bonds (distance) C4'-P energy: -46.458
bonds (distance) P-C4' energy: -56.397
flat angles C4'-P-C4' energy: -71.763
flat angles P-C4'-P energy: -34.200
tors. eta vs tors. theta energy: -47.087
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: 1, replica: 9
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1237.084851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.084851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.848933 (E_RNA)
where:
Base-Base interactions energy: -857.159
where: short stacking energy: -352.103
Base-Backbone interact. energy: -1.980
local terms energy: -378.709632
where:
bonds (distance) C4'-P energy: -67.844
bonds (distance) P-C4' energy: -72.826
flat angles C4'-P-C4' energy: -77.977
flat angles P-C4'-P energy: -56.554
tors. eta vs tors. theta energy: -103.508
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1223.576160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.576160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.126231 (E_RNA)
where:
Base-Base interactions energy: -856.886
where: short stacking energy: -359.858
Base-Backbone interact. energy: -0.454
local terms energy: -366.787025
where:
bonds (distance) C4'-P energy: -61.111
bonds (distance) P-C4' energy: -65.553
flat angles C4'-P-C4' energy: -79.031
flat angles P-C4'-P energy: -56.367
tors. eta vs tors. theta energy: -104.726
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -1115.824628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.824628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.617925 (E_RNA)
where:
Base-Base interactions energy: -799.621
where: short stacking energy: -329.234
Base-Backbone interact. energy: 2.914
local terms energy: -319.910312
where:
bonds (distance) C4'-P energy: -59.640
bonds (distance) P-C4' energy: -58.220
flat angles C4'-P-C4' energy: -67.951
flat angles P-C4'-P energy: -51.787
tors. eta vs tors. theta energy: -82.312
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1158.692841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.692841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.881563 (E_RNA)
where:
Base-Base interactions energy: -830.235
where: short stacking energy: -340.750
Base-Backbone interact. energy: -2.025
local terms energy: -327.622005
where:
bonds (distance) C4'-P energy: -47.457
bonds (distance) P-C4' energy: -67.174
flat angles C4'-P-C4' energy: -69.799
flat angles P-C4'-P energy: -50.816
tors. eta vs tors. theta energy: -92.376
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1021.564930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.564930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.113187 (E_RNA)
where:
Base-Base interactions energy: -741.172
where: short stacking energy: -299.240
Base-Backbone interact. energy: 1.517
local terms energy: -284.458638
where:
bonds (distance) C4'-P energy: -56.092
bonds (distance) P-C4' energy: -51.451
flat angles C4'-P-C4' energy: -60.986
flat angles P-C4'-P energy: -35.933
tors. eta vs tors. theta energy: -79.996
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: 6, replica: 6
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -992.806317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.806317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.275124 (E_RNA)
where:
Base-Base interactions energy: -681.695
where: short stacking energy: -270.747
Base-Backbone interact. energy: -0.824
local terms energy: -310.755370
where:
bonds (distance) C4'-P energy: -59.547
bonds (distance) P-C4' energy: -64.089
flat angles C4'-P-C4' energy: -64.716
flat angles P-C4'-P energy: -51.902
tors. eta vs tors. theta energy: -70.502
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -934.944628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.944628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.286292 (E_RNA)
where:
Base-Base interactions energy: -644.648
where: short stacking energy: -264.386
Base-Backbone interact. energy: 3.308
local terms energy: -294.946966
where:
bonds (distance) C4'-P energy: -56.172
bonds (distance) P-C4' energy: -63.121
flat angles C4'-P-C4' energy: -60.961
flat angles P-C4'-P energy: -44.473
tors. eta vs tors. theta energy: -70.220
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: 8, replica: 1
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -911.980495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.980495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.839352 (E_RNA)
where:
Base-Base interactions energy: -631.808
where: short stacking energy: -258.077
Base-Backbone interact. energy: 2.736
local terms energy: -285.766640
where:
bonds (distance) C4'-P energy: -50.778
bonds (distance) P-C4' energy: -57.041
flat angles C4'-P-C4' energy: -59.758
flat angles P-C4'-P energy: -47.628
tors. eta vs tors. theta energy: -70.562
Dist. restrs. and SS energy: 2.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -870.551518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.551518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.805709 (E_RNA)
where:
Base-Base interactions energy: -610.694
where: short stacking energy: -263.314
Base-Backbone interact. energy: -0.557
local terms energy: -265.554080
where:
bonds (distance) C4'-P energy: -53.608
bonds (distance) P-C4' energy: -44.115
flat angles C4'-P-C4' energy: -57.637
flat angles P-C4'-P energy: -48.021
tors. eta vs tors. theta energy: -62.174
Dist. restrs. and SS energy: 6.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -776.866696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.866696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.716058 (E_RNA)
where:
Base-Base interactions energy: -536.162
where: short stacking energy: -225.745
Base-Backbone interact. energy: -1.261
local terms energy: -247.293014
where:
bonds (distance) C4'-P energy: -59.094
bonds (distance) P-C4' energy: -50.875
flat angles C4'-P-C4' energy: -55.350
flat angles P-C4'-P energy: -37.070
tors. eta vs tors. theta energy: -44.904
Dist. restrs. and SS energy: 7.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1237.867943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.867943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.986785 (E_RNA)
where:
Base-Base interactions energy: -854.284
where: short stacking energy: -366.370
Base-Backbone interact. energy: -0.668
local terms energy: -383.035279
where:
bonds (distance) C4'-P energy: -72.408
bonds (distance) P-C4' energy: -72.509
flat angles C4'-P-C4' energy: -79.074
flat angles P-C4'-P energy: -49.293
tors. eta vs tors. theta energy: -109.752
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1208.796814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.796814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.190885 (E_RNA)
where:
Base-Base interactions energy: -841.871
where: short stacking energy: -370.013
Base-Backbone interact. energy: -0.753
local terms energy: -366.566974
where:
bonds (distance) C4'-P energy: -52.641
bonds (distance) P-C4' energy: -71.094
flat angles C4'-P-C4' energy: -81.259
flat angles P-C4'-P energy: -54.345
tors. eta vs tors. theta energy: -107.228
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1186.313925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.313925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.692161 (E_RNA)
where:
Base-Base interactions energy: -817.193
where: short stacking energy: -334.302
Base-Backbone interact. energy: -0.533
local terms energy: -368.966882
where:
bonds (distance) C4'-P energy: -72.344
bonds (distance) P-C4' energy: -65.126
flat angles C4'-P-C4' energy: -72.281
flat angles P-C4'-P energy: -52.888
tors. eta vs tors. theta energy: -106.328
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1106.763555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.763555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.889728 (E_RNA)
where:
Base-Base interactions energy: -774.497
where: short stacking energy: -297.322
Base-Backbone interact. energy: -0.527
local terms energy: -333.306731
where:
bonds (distance) C4'-P energy: -63.354
bonds (distance) P-C4' energy: -67.013
flat angles C4'-P-C4' energy: -70.962
flat angles P-C4'-P energy: -46.782
tors. eta vs tors. theta energy: -85.195
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1060.032195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.032195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.442292 (E_RNA)
where:
Base-Base interactions energy: -745.180
where: short stacking energy: -308.288
Base-Backbone interact. energy: 0.109
local terms energy: -316.502988
where:
bonds (distance) C4'-P energy: -56.516
bonds (distance) P-C4' energy: -54.498
flat angles C4'-P-C4' energy: -71.365
flat angles P-C4'-P energy: -50.464
tors. eta vs tors. theta energy: -83.660
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -1023.841633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.841633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.794477 (E_RNA)
where:
Base-Base interactions energy: -711.990
where: short stacking energy: -293.420
Base-Backbone interact. energy: -0.470
local terms energy: -313.334848
where:
bonds (distance) C4'-P energy: -68.285
bonds (distance) P-C4' energy: -57.594
flat angles C4'-P-C4' energy: -73.946
flat angles P-C4'-P energy: -42.797
tors. eta vs tors. theta energy: -70.713
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -931.571015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.571015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.778834 (E_RNA)
where:
Base-Base interactions energy: -654.747
where: short stacking energy: -278.316
Base-Backbone interact. energy: -2.036
local terms energy: -275.995550
where:
bonds (distance) C4'-P energy: -53.143
bonds (distance) P-C4' energy: -50.351
flat angles C4'-P-C4' energy: -65.824
flat angles P-C4'-P energy: -35.646
tors. eta vs tors. theta energy: -71.031
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -907.281639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.281639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.073577 (E_RNA)
where:
Base-Base interactions energy: -636.122
where: short stacking energy: -265.116
Base-Backbone interact. energy: 0.123
local terms energy: -273.074414
where:
bonds (distance) C4'-P energy: -42.544
bonds (distance) P-C4' energy: -61.111
flat angles C4'-P-C4' energy: -63.536
flat angles P-C4'-P energy: -40.086
tors. eta vs tors. theta energy: -65.797
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: 9, replica: 5
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -786.919973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.919973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.827960 (E_RNA)
where:
Base-Base interactions energy: -535.858
where: short stacking energy: -209.815
Base-Backbone interact. energy: 4.124
local terms energy: -258.093537
where:
bonds (distance) C4'-P energy: -58.668
bonds (distance) P-C4' energy: -53.039
flat angles C4'-P-C4' energy: -68.243
flat angles P-C4'-P energy: -35.879
tors. eta vs tors. theta energy: -42.265
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: 10, replica: 3
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -881.536198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.536198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.651571 (E_RNA)
where:
Base-Base interactions energy: -616.233
where: short stacking energy: -246.039
Base-Backbone interact. energy: 0.141
local terms energy: -269.559306
where:
bonds (distance) C4'-P energy: -63.594
bonds (distance) P-C4' energy: -55.292
flat angles C4'-P-C4' energy: -61.294
flat angles P-C4'-P energy: -44.098
tors. eta vs tors. theta energy: -45.280
Dist. restrs. and SS energy: 4.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1236.113410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.113410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.350528 (E_RNA)
where:
Base-Base interactions energy: -852.299
where: short stacking energy: -365.279
Base-Backbone interact. energy: -0.684
local terms energy: -383.367418
where:
bonds (distance) C4'-P energy: -69.751
bonds (distance) P-C4' energy: -62.825
flat angles C4'-P-C4' energy: -84.992
flat angles P-C4'-P energy: -55.653
tors. eta vs tors. theta energy: -110.146
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1207.471745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.471745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.022470 (E_RNA)
where:
Base-Base interactions energy: -855.221
where: short stacking energy: -347.394
Base-Backbone interact. energy: -0.809
local terms energy: -351.992788
where:
bonds (distance) C4'-P energy: -58.840
bonds (distance) P-C4' energy: -69.196
flat angles C4'-P-C4' energy: -78.131
flat angles P-C4'-P energy: -50.505
tors. eta vs tors. theta energy: -95.321
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1180.825632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.825632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.158995 (E_RNA)
where:
Base-Base interactions energy: -828.240
where: short stacking energy: -339.941
Base-Backbone interact. energy: -0.675
local terms energy: -352.243449
where:
bonds (distance) C4'-P energy: -63.117
bonds (distance) P-C4' energy: -64.871
flat angles C4'-P-C4' energy: -80.997
flat angles P-C4'-P energy: -44.288
tors. eta vs tors. theta energy: -98.970
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -1121.134029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.134029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.508987 (E_RNA)
where:
Base-Base interactions energy: -801.759
where: short stacking energy: -318.021
Base-Backbone interact. energy: -0.702
local terms energy: -319.618952
where:
bonds (distance) C4'-P energy: -56.505
bonds (distance) P-C4' energy: -66.090
flat angles C4'-P-C4' energy: -66.768
flat angles P-C4'-P energy: -52.485
tors. eta vs tors. theta energy: -77.771
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -1086.959087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.959087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.459529 (E_RNA)
where:
Base-Base interactions energy: -741.889
where: short stacking energy: -318.123
Base-Backbone interact. energy: -0.395
local terms energy: -345.175082
where:
bonds (distance) C4'-P energy: -61.244
bonds (distance) P-C4' energy: -64.559
flat angles C4'-P-C4' energy: -77.306
flat angles P-C4'-P energy: -49.993
tors. eta vs tors. theta energy: -92.073
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -1009.573917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.573917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.280515 (E_RNA)
where:
Base-Base interactions energy: -712.321
where: short stacking energy: -292.081
Base-Backbone interact. energy: -2.102
local terms energy: -295.857145
where:
bonds (distance) C4'-P energy: -56.355
bonds (distance) P-C4' energy: -54.481
flat angles C4'-P-C4' energy: -68.200
flat angles P-C4'-P energy: -43.336
tors. eta vs tors. theta energy: -73.485
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -919.062044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.062044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.451845 (E_RNA)
where:
Base-Base interactions energy: -652.485
where: short stacking energy: -274.827
Base-Backbone interact. energy: 0.821
local terms energy: -267.787578
where:
bonds (distance) C4'-P energy: -57.388
bonds (distance) P-C4' energy: -45.423
flat angles C4'-P-C4' energy: -59.755
flat angles P-C4'-P energy: -34.056
tors. eta vs tors. theta energy: -71.166
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -914.392101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.392101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.300430 (E_RNA)
where:
Base-Base interactions energy: -639.323
where: short stacking energy: -275.815
Base-Backbone interact. energy: -0.953
local terms energy: -275.024262
where:
bonds (distance) C4'-P energy: -51.707
bonds (distance) P-C4' energy: -58.733
flat angles C4'-P-C4' energy: -59.653
flat angles P-C4'-P energy: -34.327
tors. eta vs tors. theta energy: -70.605
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: 9, replica: 5
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -823.318199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.318199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.406306 (E_RNA)
where:
Base-Base interactions energy: -566.611
where: short stacking energy: -235.414
Base-Backbone interact. energy: 1.383
local terms energy: -262.178300
where:
bonds (distance) C4'-P energy: -58.803
bonds (distance) P-C4' energy: -55.231
flat angles C4'-P-C4' energy: -65.694
flat angles P-C4'-P energy: -38.684
tors. eta vs tors. theta energy: -43.767
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: 10, replica: 3
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -842.815425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.815425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.509390 (E_RNA)
where:
Base-Base interactions energy: -581.525
where: short stacking energy: -245.748
Base-Backbone interact. energy: 1.679
local terms energy: -270.663699
where:
bonds (distance) C4'-P energy: -54.129
bonds (distance) P-C4' energy: -49.828
flat angles C4'-P-C4' energy: -67.624
flat angles P-C4'-P energy: -40.432
tors. eta vs tors. theta energy: -58.650
Dist. restrs. and SS energy: 7.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1240.243872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.243872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.650763 (E_RNA)
where:
Base-Base interactions energy: -860.083
where: short stacking energy: -374.931
Base-Backbone interact. energy: -0.691
local terms energy: -379.876752
where:
bonds (distance) C4'-P energy: -61.069
bonds (distance) P-C4' energy: -73.563
flat angles C4'-P-C4' energy: -81.006
flat angles P-C4'-P energy: -58.427
tors. eta vs tors. theta energy: -105.812
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1188.725232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.725232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.038389 (E_RNA)
where:
Base-Base interactions energy: -832.922
where: short stacking energy: -337.177
Base-Backbone interact. energy: -0.956
local terms energy: -355.160561
where:
bonds (distance) C4'-P energy: -64.403
bonds (distance) P-C4' energy: -65.302
flat angles C4'-P-C4' energy: -72.280
flat angles P-C4'-P energy: -52.655
tors. eta vs tors. theta energy: -100.521
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1194.135353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.135353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.804657 (E_RNA)
where:
Base-Base interactions energy: -823.555
where: short stacking energy: -354.422
Base-Backbone interact. energy: -1.166
local terms energy: -372.082888
where:
bonds (distance) C4'-P energy: -73.395
bonds (distance) P-C4' energy: -69.569
flat angles C4'-P-C4' energy: -71.562
flat angles P-C4'-P energy: -52.569
tors. eta vs tors. theta energy: -104.987
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -1105.065632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.065632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.831793 (E_RNA)
where:
Base-Base interactions energy: -777.706
where: short stacking energy: -304.089
Base-Backbone interact. energy: 1.033
local terms energy: -329.159433
where:
bonds (distance) C4'-P energy: -67.303
bonds (distance) P-C4' energy: -72.397
flat angles C4'-P-C4' energy: -70.177
flat angles P-C4'-P energy: -45.833
tors. eta vs tors. theta energy: -73.450
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1070.255986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.255986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.477344 (E_RNA)
where:
Base-Base interactions energy: -744.094
where: short stacking energy: -312.906
Base-Backbone interact. energy: -0.730
local terms energy: -325.653646
where:
bonds (distance) C4'-P energy: -57.748
bonds (distance) P-C4' energy: -55.556
flat angles C4'-P-C4' energy: -78.764
flat angles P-C4'-P energy: -43.536
tors. eta vs tors. theta energy: -90.051
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -992.590580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.590580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.101187 (E_RNA)
where:
Base-Base interactions energy: -697.807
where: short stacking energy: -280.581
Base-Backbone interact. energy: -0.514
local terms energy: -294.780019
where:
bonds (distance) C4'-P energy: -66.280
bonds (distance) P-C4' energy: -60.670
flat angles C4'-P-C4' energy: -66.162
flat angles P-C4'-P energy: -38.217
tors. eta vs tors. theta energy: -63.452
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -909.681101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.681101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.632694 (E_RNA)
where:
Base-Base interactions energy: -623.516
where: short stacking energy: -259.371
Base-Backbone interact. energy: -2.073
local terms energy: -285.771842
where:
bonds (distance) C4'-P energy: -55.644
bonds (distance) P-C4' energy: -62.986
flat angles C4'-P-C4' energy: -61.529
flat angles P-C4'-P energy: -47.267
tors. eta vs tors. theta energy: -58.346
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -917.138006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.138006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.194274 (E_RNA)
where:
Base-Base interactions energy: -639.515
where: short stacking energy: -271.419
Base-Backbone interact. energy: 1.152
local terms energy: -279.831429
where:
bonds (distance) C4'-P energy: -52.406
bonds (distance) P-C4' energy: -58.583
flat angles C4'-P-C4' energy: -57.827
flat angles P-C4'-P energy: -38.580
tors. eta vs tors. theta energy: -72.435
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: 9, replica: 3
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -869.724080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.724080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.098872 (E_RNA)
where:
Base-Base interactions energy: -634.639
where: short stacking energy: -248.113
Base-Backbone interact. energy: -1.494
local terms energy: -236.965775
where:
bonds (distance) C4'-P energy: -29.606
bonds (distance) P-C4' energy: -65.933
flat angles C4'-P-C4' energy: -53.619
flat angles P-C4'-P energy: -25.573
tors. eta vs tors. theta energy: -62.235
Dist. restrs. and SS energy: 3.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -779.755053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.755053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.827735 (E_RNA)
where:
Base-Base interactions energy: -562.790
where: short stacking energy: -219.408
Base-Backbone interact. energy: 0.875
local terms energy: -218.912763
where:
bonds (distance) C4'-P energy: -42.350
bonds (distance) P-C4' energy: -44.523
flat angles C4'-P-C4' energy: -52.029
flat angles P-C4'-P energy: -30.827
tors. eta vs tors. theta energy: -49.184
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1211.271490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.271490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.672169 (E_RNA)
where:
Base-Base interactions energy: -855.311
where: short stacking energy: -374.995
Base-Backbone interact. energy: -0.723
local terms energy: -355.638350
where:
bonds (distance) C4'-P energy: -60.229
bonds (distance) P-C4' energy: -65.689
flat angles C4'-P-C4' energy: -69.742
flat angles P-C4'-P energy: -54.124
tors. eta vs tors. theta energy: -105.854
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1201.552338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.552338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.259603 (E_RNA)
where:
Base-Base interactions energy: -843.812
where: short stacking energy: -352.356
Base-Backbone interact. energy: -1.428
local terms energy: -357.019654
where:
bonds (distance) C4'-P energy: -63.019
bonds (distance) P-C4' energy: -70.677
flat angles C4'-P-C4' energy: -72.538
flat angles P-C4'-P energy: -54.291
tors. eta vs tors. theta energy: -96.495
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1171.919310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.919310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.033433 (E_RNA)
where:
Base-Base interactions energy: -841.335
where: short stacking energy: -338.482
Base-Backbone interact. energy: -0.838
local terms energy: -329.860696
where:
bonds (distance) C4'-P energy: -49.888
bonds (distance) P-C4' energy: -67.561
flat angles C4'-P-C4' energy: -77.716
flat angles P-C4'-P energy: -41.296
tors. eta vs tors. theta energy: -93.400
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -1080.919751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.919751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.656777 (E_RNA)
where:
Base-Base interactions energy: -745.500
where: short stacking energy: -325.923
Base-Backbone interact. energy: -1.041
local terms energy: -335.115942
where:
bonds (distance) C4'-P energy: -60.449
bonds (distance) P-C4' energy: -59.253
flat angles C4'-P-C4' energy: -70.812
flat angles P-C4'-P energy: -49.014
tors. eta vs tors. theta energy: -95.589
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -1090.668589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.668589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.275818 (E_RNA)
where:
Base-Base interactions energy: -781.811
where: short stacking energy: -315.614
Base-Backbone interact. energy: 2.363
local terms energy: -311.827644
where:
bonds (distance) C4'-P energy: -51.609
bonds (distance) P-C4' energy: -66.037
flat angles C4'-P-C4' energy: -67.594
flat angles P-C4'-P energy: -41.355
tors. eta vs tors. theta energy: -85.233
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -966.741846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.741846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.164019 (E_RNA)
where:
Base-Base interactions energy: -663.950
where: short stacking energy: -280.669
Base-Backbone interact. energy: -1.395
local terms energy: -302.819687
where:
bonds (distance) C4'-P energy: -60.681
bonds (distance) P-C4' energy: -64.756
flat angles C4'-P-C4' energy: -57.378
flat angles P-C4'-P energy: -47.844
tors. eta vs tors. theta energy: -72.160
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: 7, replica: 8
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -985.301907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.301907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.714904 (E_RNA)
where:
Base-Base interactions energy: -692.555
where: short stacking energy: -272.357
Base-Backbone interact. energy: -2.365
local terms energy: -290.795688
where:
bonds (distance) C4'-P energy: -52.378
bonds (distance) P-C4' energy: -57.723
flat angles C4'-P-C4' energy: -71.484
flat angles P-C4'-P energy: -46.936
tors. eta vs tors. theta energy: -62.275
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -920.200713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.200713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.000697 (E_RNA)
where:
Base-Base interactions energy: -633.110
where: short stacking energy: -269.160
Base-Backbone interact. energy: 0.412
local terms energy: -289.302658
where:
bonds (distance) C4'-P energy: -59.075
bonds (distance) P-C4' energy: -55.996
flat angles C4'-P-C4' energy: -67.030
flat angles P-C4'-P energy: -39.272
tors. eta vs tors. theta energy: -67.930
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: 9, replica: 3
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -888.481982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.481982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.727807 (E_RNA)
where:
Base-Base interactions energy: -637.336
where: short stacking energy: -260.234
Base-Backbone interact. energy: 2.137
local terms energy: -255.529017
where:
bonds (distance) C4'-P energy: -51.951
bonds (distance) P-C4' energy: -55.361
flat angles C4'-P-C4' energy: -54.240
flat angles P-C4'-P energy: -38.989
tors. eta vs tors. theta energy: -54.988
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -816.030751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.030751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.906499 (E_RNA)
where:
Base-Base interactions energy: -587.482
where: short stacking energy: -237.913
Base-Backbone interact. energy: 8.249
local terms energy: -238.674219
where:
bonds (distance) C4'-P energy: -46.336
bonds (distance) P-C4' energy: -58.137
flat angles C4'-P-C4' energy: -55.722
flat angles P-C4'-P energy: -32.775
tors. eta vs tors. theta energy: -45.705
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1221.086158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.086158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.362094 (E_RNA)
where:
Base-Base interactions energy: -862.338
where: short stacking energy: -357.443
Base-Backbone interact. energy: 1.255
local terms energy: -360.279731
where:
bonds (distance) C4'-P energy: -70.022
bonds (distance) P-C4' energy: -64.916
flat angles C4'-P-C4' energy: -73.911
flat angles P-C4'-P energy: -53.524
tors. eta vs tors. theta energy: -97.907
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1197.805587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.805587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.182980 (E_RNA)
where:
Base-Base interactions energy: -838.230
where: short stacking energy: -337.121
Base-Backbone interact. energy: -0.481
local terms energy: -359.472067
where:
bonds (distance) C4'-P energy: -59.501
bonds (distance) P-C4' energy: -72.097
flat angles C4'-P-C4' energy: -73.956
flat angles P-C4'-P energy: -58.595
tors. eta vs tors. theta energy: -95.325
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1182.829533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.829533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.079874 (E_RNA)
where:
Base-Base interactions energy: -822.753
where: short stacking energy: -354.099
Base-Backbone interact. energy: 1.503
local terms energy: -361.830598
where:
bonds (distance) C4'-P energy: -64.842
bonds (distance) P-C4' energy: -61.620
flat angles C4'-P-C4' energy: -78.824
flat angles P-C4'-P energy: -51.186
tors. eta vs tors. theta energy: -105.359
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1096.824286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.824286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.184088 (E_RNA)
where:
Base-Base interactions energy: -743.456
where: short stacking energy: -306.071
Base-Backbone interact. energy: -1.592
local terms energy: -352.136834
where:
bonds (distance) C4'-P energy: -66.061
bonds (distance) P-C4' energy: -73.468
flat angles C4'-P-C4' energy: -76.954
flat angles P-C4'-P energy: -53.054
tors. eta vs tors. theta energy: -82.599
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -1092.608066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.608066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.785540 (E_RNA)
where:
Base-Base interactions energy: -775.168
where: short stacking energy: -313.072
Base-Backbone interact. energy: -1.361
local terms energy: -317.256747
where:
bonds (distance) C4'-P energy: -68.563
bonds (distance) P-C4' energy: -59.682
flat angles C4'-P-C4' energy: -63.526
flat angles P-C4'-P energy: -39.700
tors. eta vs tors. theta energy: -85.785
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -946.970588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.970588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.698147 (E_RNA)
where:
Base-Base interactions energy: -658.762
where: short stacking energy: -279.587
Base-Backbone interact. energy: -1.297
local terms energy: -287.638891
where:
bonds (distance) C4'-P energy: -54.761
bonds (distance) P-C4' energy: -58.157
flat angles C4'-P-C4' energy: -66.944
flat angles P-C4'-P energy: -33.820
tors. eta vs tors. theta energy: -73.957
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -977.018896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.018896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.764717 (E_RNA)
where:
Base-Base interactions energy: -695.528
where: short stacking energy: -265.812
Base-Backbone interact. energy: -0.225
local terms energy: -282.011163
where:
bonds (distance) C4'-P energy: -67.022
bonds (distance) P-C4' energy: -45.082
flat angles C4'-P-C4' energy: -62.252
flat angles P-C4'-P energy: -45.139
tors. eta vs tors. theta energy: -62.516
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -917.176810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.176810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.021780 (E_RNA)
where:
Base-Base interactions energy: -661.556
where: short stacking energy: -266.671
Base-Backbone interact. energy: 2.752
local terms energy: -259.218051
where:
bonds (distance) C4'-P energy: -49.531
bonds (distance) P-C4' energy: -52.243
flat angles C4'-P-C4' energy: -60.561
flat angles P-C4'-P energy: -32.452
tors. eta vs tors. theta energy: -64.431
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -899.986462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.986462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.553322 (E_RNA)
where:
Base-Base interactions energy: -618.764
where: short stacking energy: -243.867
Base-Backbone interact. energy: -1.845
local terms energy: -283.811297
where:
bonds (distance) C4'-P energy: -57.507
bonds (distance) P-C4' energy: -62.606
flat angles C4'-P-C4' energy: -58.251
flat angles P-C4'-P energy: -45.007
tors. eta vs tors. theta energy: -60.441
Dist. restrs. and SS energy: 3.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -815.679542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.679542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.630492 (E_RNA)
where:
Base-Base interactions energy: -578.292
where: short stacking energy: -231.200
Base-Backbone interact. energy: 0.966
local terms energy: -240.303846
where:
bonds (distance) C4'-P energy: -58.481
bonds (distance) P-C4' energy: -51.461
flat angles C4'-P-C4' energy: -54.740
flat angles P-C4'-P energy: -25.869
tors. eta vs tors. theta energy: -49.754
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1214.147511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.147511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.692937 (E_RNA)
where:
Base-Base interactions energy: -840.372
where: short stacking energy: -338.413
Base-Backbone interact. energy: -1.679
local terms energy: -372.642163
where:
bonds (distance) C4'-P energy: -74.037
bonds (distance) P-C4' energy: -71.055
flat angles C4'-P-C4' energy: -79.699
flat angles P-C4'-P energy: -54.943
tors. eta vs tors. theta energy: -92.909
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1204.684254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.684254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.987930 (E_RNA)
where:
Base-Base interactions energy: -856.904
where: short stacking energy: -348.778
Base-Backbone interact. energy: 3.634
local terms energy: -351.718235
where:
bonds (distance) C4'-P energy: -58.241
bonds (distance) P-C4' energy: -69.102
flat angles C4'-P-C4' energy: -77.075
flat angles P-C4'-P energy: -49.702
tors. eta vs tors. theta energy: -97.598
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1168.000052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.000052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.913312 (E_RNA)
where:
Base-Base interactions energy: -819.540
where: short stacking energy: -350.441
Base-Backbone interact. energy: -0.000
local terms energy: -349.373304
where:
bonds (distance) C4'-P energy: -67.542
bonds (distance) P-C4' energy: -61.669
flat angles C4'-P-C4' energy: -71.139
flat angles P-C4'-P energy: -52.774
tors. eta vs tors. theta energy: -96.250
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1120.341487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.341487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.753133 (E_RNA)
where:
Base-Base interactions energy: -792.290
where: short stacking energy: -321.537
Base-Backbone interact. energy: -0.847
local terms energy: -327.616512
where:
bonds (distance) C4'-P energy: -50.895
bonds (distance) P-C4' energy: -69.730
flat angles C4'-P-C4' energy: -73.407
flat angles P-C4'-P energy: -45.905
tors. eta vs tors. theta energy: -87.679
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -1069.443018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.443018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.862881 (E_RNA)
where:
Base-Base interactions energy: -740.204
where: short stacking energy: -339.205
Base-Backbone interact. energy: -0.920
local terms energy: -329.739322
where:
bonds (distance) C4'-P energy: -67.733
bonds (distance) P-C4' energy: -62.511
flat angles C4'-P-C4' energy: -67.413
flat angles P-C4'-P energy: -44.056
tors. eta vs tors. theta energy: -88.026
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -956.647120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.647120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.889369 (E_RNA)
where:
Base-Base interactions energy: -662.951
where: short stacking energy: -253.767
Base-Backbone interact. energy: -1.119
local terms energy: -293.819538
where:
bonds (distance) C4'-P energy: -48.121
bonds (distance) P-C4' energy: -71.384
flat angles C4'-P-C4' energy: -58.748
flat angles P-C4'-P energy: -41.891
tors. eta vs tors. theta energy: -73.675
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: 7, replica: 8
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -927.665731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.665731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.110522 (E_RNA)
where:
Base-Base interactions energy: -634.476
where: short stacking energy: -248.082
Base-Backbone interact. energy: 0.420
local terms energy: -295.054819
where:
bonds (distance) C4'-P energy: -57.626
bonds (distance) P-C4' energy: -61.365
flat angles C4'-P-C4' energy: -73.715
flat angles P-C4'-P energy: -39.409
tors. eta vs tors. theta energy: -62.940
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -923.177619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.177619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.082951 (E_RNA)
where:
Base-Base interactions energy: -637.928
where: short stacking energy: -253.403
Base-Backbone interact. energy: 0.722
local terms energy: -286.876541
where:
bonds (distance) C4'-P energy: -61.670
bonds (distance) P-C4' energy: -53.723
flat angles C4'-P-C4' energy: -68.999
flat angles P-C4'-P energy: -44.720
tors. eta vs tors. theta energy: -57.764
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -878.439216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.439216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.428691 (E_RNA)
where:
Base-Base interactions energy: -616.586
where: short stacking energy: -247.948
Base-Backbone interact. energy: 0.239
local terms energy: -266.081304
where:
bonds (distance) C4'-P energy: -62.226
bonds (distance) P-C4' energy: -56.990
flat angles C4'-P-C4' energy: -53.620
flat angles P-C4'-P energy: -37.477
tors. eta vs tors. theta energy: -55.768
Dist. restrs. and SS energy: 3.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -832.397418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.397418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.892017 (E_RNA)
where:
Base-Base interactions energy: -599.223
where: short stacking energy: -251.153
Base-Backbone interact. energy: -0.430
local terms energy: -234.238580
where:
bonds (distance) C4'-P energy: -50.424
bonds (distance) P-C4' energy: -58.109
flat angles C4'-P-C4' energy: -52.376
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -50.263
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: 1, replica: 10
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1204.033163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.033163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.410261 (E_RNA)
where:
Base-Base interactions energy: -851.742
where: short stacking energy: -354.248
Base-Backbone interact. energy: 2.677
local terms energy: -355.345340
where:
bonds (distance) C4'-P energy: -64.416
bonds (distance) P-C4' energy: -68.491
flat angles C4'-P-C4' energy: -73.187
flat angles P-C4'-P energy: -55.203
tors. eta vs tors. theta energy: -94.049
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1179.269849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.269849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.665034 (E_RNA)
where:
Base-Base interactions energy: -842.946
where: short stacking energy: -328.965
Base-Backbone interact. energy: -0.430
local terms energy: -336.289168
where:
bonds (distance) C4'-P energy: -65.405
bonds (distance) P-C4' energy: -59.411
flat angles C4'-P-C4' energy: -69.327
flat angles P-C4'-P energy: -52.173
tors. eta vs tors. theta energy: -89.974
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1166.566175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.566175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.003473 (E_RNA)
where:
Base-Base interactions energy: -824.401
where: short stacking energy: -328.386
Base-Backbone interact. energy: 0.902
local terms energy: -343.504367
where:
bonds (distance) C4'-P energy: -65.272
bonds (distance) P-C4' energy: -63.959
flat angles C4'-P-C4' energy: -74.775
flat angles P-C4'-P energy: -48.115
tors. eta vs tors. theta energy: -91.383
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -1133.096068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.096068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.752667 (E_RNA)
where:
Base-Base interactions energy: -802.735
where: short stacking energy: -340.136
Base-Backbone interact. energy: -0.335
local terms energy: -330.682786
where:
bonds (distance) C4'-P energy: -38.813
bonds (distance) P-C4' energy: -74.651
flat angles C4'-P-C4' energy: -71.872
flat angles P-C4'-P energy: -48.069
tors. eta vs tors. theta energy: -97.279
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1062.367220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.367220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.453039 (E_RNA)
where:
Base-Base interactions energy: -724.988
where: short stacking energy: -310.729
Base-Backbone interact. energy: -1.128
local terms energy: -337.336951
where:
bonds (distance) C4'-P energy: -56.114
bonds (distance) P-C4' energy: -67.124
flat angles C4'-P-C4' energy: -68.382
flat angles P-C4'-P energy: -50.805
tors. eta vs tors. theta energy: -94.912
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: 6, replica: 1
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -1006.519626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.519626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.164498 (E_RNA)
where:
Base-Base interactions energy: -688.333
where: short stacking energy: -310.990
Base-Backbone interact. energy: -0.336
local terms energy: -319.495829
where:
bonds (distance) C4'-P energy: -64.784
bonds (distance) P-C4' energy: -64.895
flat angles C4'-P-C4' energy: -63.239
flat angles P-C4'-P energy: -40.751
tors. eta vs tors. theta energy: -85.826
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -919.475513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.475513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.949263 (E_RNA)
where:
Base-Base interactions energy: -635.218
where: short stacking energy: -256.986
Base-Backbone interact. energy: -0.790
local terms energy: -283.940599
where:
bonds (distance) C4'-P energy: -60.571
bonds (distance) P-C4' energy: -52.543
flat angles C4'-P-C4' energy: -51.444
flat angles P-C4'-P energy: -45.632
tors. eta vs tors. theta energy: -73.752
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -951.521764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.521764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.929667 (E_RNA)
where:
Base-Base interactions energy: -654.886
where: short stacking energy: -274.777
Base-Backbone interact. energy: 0.024
local terms energy: -297.067270
where:
bonds (distance) C4'-P energy: -58.673
bonds (distance) P-C4' energy: -49.842
flat angles C4'-P-C4' energy: -69.943
flat angles P-C4'-P energy: -44.999
tors. eta vs tors. theta energy: -73.610
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -836.143780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.143780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.556819 (E_RNA)
where:
Base-Base interactions energy: -577.398
where: short stacking energy: -223.848
Base-Backbone interact. energy: 0.988
local terms energy: -260.146975
where:
bonds (distance) C4'-P energy: -54.646
bonds (distance) P-C4' energy: -64.028
flat angles C4'-P-C4' energy: -50.300
flat angles P-C4'-P energy: -34.149
tors. eta vs tors. theta energy: -57.023
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -834.538041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.538041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.690024 (E_RNA)
where:
Base-Base interactions energy: -594.722
where: short stacking energy: -242.453
Base-Backbone interact. energy: -0.428
local terms energy: -242.539913
where:
bonds (distance) C4'-P energy: -42.580
bonds (distance) P-C4' energy: -48.869
flat angles C4'-P-C4' energy: -62.935
flat angles P-C4'-P energy: -31.889
tors. eta vs tors. theta energy: -56.268
Dist. restrs. and SS energy: 3.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1217.147186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.147186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.529759 (E_RNA)
where:
Base-Base interactions energy: -838.026
where: short stacking energy: -363.638
Base-Backbone interact. energy: 2.152
local terms energy: -381.656031
where:
bonds (distance) C4'-P energy: -67.764
bonds (distance) P-C4' energy: -69.757
flat angles C4'-P-C4' energy: -78.647
flat angles P-C4'-P energy: -62.816
tors. eta vs tors. theta energy: -102.672
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1203.247274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.247274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.580637 (E_RNA)
where:
Base-Base interactions energy: -849.083
where: short stacking energy: -339.545
Base-Backbone interact. energy: 1.135
local terms energy: -355.632768
where:
bonds (distance) C4'-P energy: -64.489
bonds (distance) P-C4' energy: -70.354
flat angles C4'-P-C4' energy: -75.140
flat angles P-C4'-P energy: -48.177
tors. eta vs tors. theta energy: -97.472
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1173.809812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.809812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.267709 (E_RNA)
where:
Base-Base interactions energy: -826.198
where: short stacking energy: -327.071
Base-Backbone interact. energy: -0.249
local terms energy: -347.820270
where:
bonds (distance) C4'-P energy: -60.103
bonds (distance) P-C4' energy: -68.448
flat angles C4'-P-C4' energy: -79.507
flat angles P-C4'-P energy: -49.924
tors. eta vs tors. theta energy: -89.839
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1144.168245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.168245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.654293 (E_RNA)
where:
Base-Base interactions energy: -815.697
where: short stacking energy: -340.587
Base-Backbone interact. energy: 0.226
local terms energy: -329.183371
where:
bonds (distance) C4'-P energy: -60.849
bonds (distance) P-C4' energy: -53.875
flat angles C4'-P-C4' energy: -72.787
flat angles P-C4'-P energy: -49.868
tors. eta vs tors. theta energy: -91.804
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1050.685873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.685873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.559555 (E_RNA)
where:
Base-Base interactions energy: -719.178
where: short stacking energy: -314.867
Base-Backbone interact. energy: -1.204
local terms energy: -331.177324
where:
bonds (distance) C4'-P energy: -53.048
bonds (distance) P-C4' energy: -72.170
flat angles C4'-P-C4' energy: -73.217
flat angles P-C4'-P energy: -41.715
tors. eta vs tors. theta energy: -91.027
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -994.012218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.012218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.547830 (E_RNA)
where:
Base-Base interactions energy: -699.203
where: short stacking energy: -296.550
Base-Backbone interact. energy: -1.403
local terms energy: -295.941885
where:
bonds (distance) C4'-P energy: -51.833
bonds (distance) P-C4' energy: -56.982
flat angles C4'-P-C4' energy: -60.497
flat angles P-C4'-P energy: -43.310
tors. eta vs tors. theta energy: -83.319
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: 8
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -952.626837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.626837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.044708 (E_RNA)
where:
Base-Base interactions energy: -655.052
where: short stacking energy: -255.851
Base-Backbone interact. energy: -0.657
local terms energy: -297.335451
where:
bonds (distance) C4'-P energy: -47.861
bonds (distance) P-C4' energy: -72.780
flat angles C4'-P-C4' energy: -63.697
flat angles P-C4'-P energy: -51.461
tors. eta vs tors. theta energy: -61.537
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -910.028842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.028842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.207972 (E_RNA)
where:
Base-Base interactions energy: -627.958
where: short stacking energy: -255.352
Base-Backbone interact. energy: -0.462
local terms energy: -282.787809
where:
bonds (distance) C4'-P energy: -57.885
bonds (distance) P-C4' energy: -65.520
flat angles C4'-P-C4' energy: -65.244
flat angles P-C4'-P energy: -36.473
tors. eta vs tors. theta energy: -57.666
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -845.254657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.254657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.895589 (E_RNA)
where:
Base-Base interactions energy: -600.550
where: short stacking energy: -250.554
Base-Backbone interact. energy: 6.497
local terms energy: -252.842510
where:
bonds (distance) C4'-P energy: -43.965
bonds (distance) P-C4' energy: -60.378
flat angles C4'-P-C4' energy: -59.530
flat angles P-C4'-P energy: -34.947
tors. eta vs tors. theta energy: -54.022
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: 10, replica: 3
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -825.524265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.524265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.683600 (E_RNA)
where:
Base-Base interactions energy: -584.907
where: short stacking energy: -238.553
Base-Backbone interact. energy: 0.191
local terms energy: -248.347468
where:
bonds (distance) C4'-P energy: -44.591
bonds (distance) P-C4' energy: -66.010
flat angles C4'-P-C4' energy: -54.728
flat angles P-C4'-P energy: -34.044
tors. eta vs tors. theta energy: -48.976
Dist. restrs. and SS energy: 7.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1224.473465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.473465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.910107 (E_RNA)
where:
Base-Base interactions energy: -842.967
where: short stacking energy: -355.783
Base-Backbone interact. energy: -0.296
local terms energy: -381.647351
where:
bonds (distance) C4'-P energy: -67.951
bonds (distance) P-C4' energy: -70.525
flat angles C4'-P-C4' energy: -77.998
flat angles P-C4'-P energy: -58.628
tors. eta vs tors. theta energy: -106.545
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1194.567191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.567191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.157012 (E_RNA)
where:
Base-Base interactions energy: -853.798
where: short stacking energy: -349.355
Base-Backbone interact. energy: -0.702
local terms energy: -340.657305
where:
bonds (distance) C4'-P energy: -57.170
bonds (distance) P-C4' energy: -61.961
flat angles C4'-P-C4' energy: -77.309
flat angles P-C4'-P energy: -52.259
tors. eta vs tors. theta energy: -91.959
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1184.396672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.396672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.366027 (E_RNA)
where:
Base-Base interactions energy: -834.396
where: short stacking energy: -328.416
Base-Backbone interact. energy: -0.914
local terms energy: -350.055178
where:
bonds (distance) C4'-P energy: -62.368
bonds (distance) P-C4' energy: -67.393
flat angles C4'-P-C4' energy: -82.617
flat angles P-C4'-P energy: -43.756
tors. eta vs tors. theta energy: -93.920
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: 4, replica: 4
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1152.666778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.666778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.183199 (E_RNA)
where:
Base-Base interactions energy: -823.995
where: short stacking energy: -337.480
Base-Backbone interact. energy: -1.198
local terms energy: -327.989692
where:
bonds (distance) C4'-P energy: -56.902
bonds (distance) P-C4' energy: -58.949
flat angles C4'-P-C4' energy: -75.148
flat angles P-C4'-P energy: -41.412
tors. eta vs tors. theta energy: -95.578
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1096.566206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.566206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.627443 (E_RNA)
where:
Base-Base interactions energy: -759.874
where: short stacking energy: -324.019
Base-Backbone interact. energy: -1.631
local terms energy: -336.122212
where:
bonds (distance) C4'-P energy: -62.240
bonds (distance) P-C4' energy: -62.427
flat angles C4'-P-C4' energy: -67.050
flat angles P-C4'-P energy: -53.809
tors. eta vs tors. theta energy: -90.595
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -986.107309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.107309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.845471 (E_RNA)
where:
Base-Base interactions energy: -689.185
where: short stacking energy: -306.052
Base-Backbone interact. energy: -0.429
local terms energy: -297.231782
where:
bonds (distance) C4'-P energy: -48.281
bonds (distance) P-C4' energy: -52.437
flat angles C4'-P-C4' energy: -69.538
flat angles P-C4'-P energy: -42.154
tors. eta vs tors. theta energy: -84.821
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -938.250104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.250104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.179660 (E_RNA)
where:
Base-Base interactions energy: -640.384
where: short stacking energy: -268.599
Base-Backbone interact. energy: -1.439
local terms energy: -297.356415
where:
bonds (distance) C4'-P energy: -46.851
bonds (distance) P-C4' energy: -65.003
flat angles C4'-P-C4' energy: -67.952
flat angles P-C4'-P energy: -42.493
tors. eta vs tors. theta energy: -75.058
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: 8, replica: 8
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -903.501318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.501318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.199305 (E_RNA)
where:
Base-Base interactions energy: -614.955
where: short stacking energy: -238.877
Base-Backbone interact. energy: -1.648
local terms energy: -288.145164
where:
bonds (distance) C4'-P energy: -59.876
bonds (distance) P-C4' energy: -71.368
flat angles C4'-P-C4' energy: -59.260
flat angles P-C4'-P energy: -46.682
tors. eta vs tors. theta energy: -50.958
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -836.326791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.326791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.162906 (E_RNA)
where:
Base-Base interactions energy: -599.359
where: short stacking energy: -237.254
Base-Backbone interact. energy: -1.852
local terms energy: -235.951866
where:
bonds (distance) C4'-P energy: -48.019
bonds (distance) P-C4' energy: -51.386
flat angles C4'-P-C4' energy: -51.043
flat angles P-C4'-P energy: -32.297
tors. eta vs tors. theta energy: -53.207
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -788.281213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.281213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.417719 (E_RNA)
where:
Base-Base interactions energy: -557.090
where: short stacking energy: -215.947
Base-Backbone interact. energy: 1.280
local terms energy: -234.607385
where:
bonds (distance) C4'-P energy: -56.644
bonds (distance) P-C4' energy: -53.969
flat angles C4'-P-C4' energy: -49.000
flat angles P-C4'-P energy: -34.388
tors. eta vs tors. theta energy: -40.607
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: 1, replica: 9
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1236.467306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.467306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.949126 (E_RNA)
where:
Base-Base interactions energy: -856.273
where: short stacking energy: -363.217
Base-Backbone interact. energy: -1.358
local terms energy: -379.318433
where:
bonds (distance) C4'-P energy: -65.964
bonds (distance) P-C4' energy: -70.687
flat angles C4'-P-C4' energy: -79.360
flat angles P-C4'-P energy: -62.039
tors. eta vs tors. theta energy: -101.269
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1228.264178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.264178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.529880 (E_RNA)
where:
Base-Base interactions energy: -862.991
where: short stacking energy: -348.551
Base-Backbone interact. energy: -0.821
local terms energy: -364.718344
where:
bonds (distance) C4'-P energy: -73.646
bonds (distance) P-C4' energy: -70.340
flat angles C4'-P-C4' energy: -73.051
flat angles P-C4'-P energy: -52.954
tors. eta vs tors. theta energy: -94.727
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1180.271752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.271752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.090641 (E_RNA)
where:
Base-Base interactions energy: -855.200
where: short stacking energy: -332.617
Base-Backbone interact. energy: -1.530
local terms energy: -324.360040
where:
bonds (distance) C4'-P energy: -59.388
bonds (distance) P-C4' energy: -58.981
flat angles C4'-P-C4' energy: -73.873
flat angles P-C4'-P energy: -52.474
tors. eta vs tors. theta energy: -79.644
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: 4
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1165.506313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.506313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.254121 (E_RNA)
where:
Base-Base interactions energy: -826.240
where: short stacking energy: -337.295
Base-Backbone interact. energy: -1.498
local terms energy: -338.516090
where:
bonds (distance) C4'-P energy: -58.123
bonds (distance) P-C4' energy: -54.836
flat angles C4'-P-C4' energy: -72.094
flat angles P-C4'-P energy: -53.463
tors. eta vs tors. theta energy: -100.000
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -1085.339729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.339729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.938640 (E_RNA)
where:
Base-Base interactions energy: -754.690
where: short stacking energy: -315.442
Base-Backbone interact. energy: -0.798
local terms energy: -332.450929
where:
bonds (distance) C4'-P energy: -66.221
bonds (distance) P-C4' energy: -60.612
flat angles C4'-P-C4' energy: -69.998
flat angles P-C4'-P energy: -43.018
tors. eta vs tors. theta energy: -92.603
Dist. restrs. and SS energy: 2.599 (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: 359
Temperature: 1.150000
Total energy: -963.724817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.724817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.283760 (E_RNA)
where:
Base-Base interactions energy: -636.476
where: short stacking energy: -264.393
Base-Backbone interact. energy: -0.697
local terms energy: -327.110845
where:
bonds (distance) C4'-P energy: -70.013
bonds (distance) P-C4' energy: -63.787
flat angles C4'-P-C4' energy: -64.271
flat angles P-C4'-P energy: -51.082
tors. eta vs tors. theta energy: -77.957
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -929.437024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.437024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.921775 (E_RNA)
where:
Base-Base interactions energy: -635.981
where: short stacking energy: -273.688
Base-Backbone interact. energy: -0.620
local terms energy: -293.320021
where:
bonds (distance) C4'-P energy: -62.156
bonds (distance) P-C4' energy: -64.783
flat angles C4'-P-C4' energy: -55.548
flat angles P-C4'-P energy: -41.070
tors. eta vs tors. theta energy: -69.763
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -890.341900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.341900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.680063 (E_RNA)
where:
Base-Base interactions energy: -619.762
where: short stacking energy: -253.495
Base-Backbone interact. energy: -1.375
local terms energy: -270.543020
where:
bonds (distance) C4'-P energy: -50.768
bonds (distance) P-C4' energy: -57.518
flat angles C4'-P-C4' energy: -59.126
flat angles P-C4'-P energy: -39.670
tors. eta vs tors. theta energy: -63.460
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: 9, replica: 8
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -880.514166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.514166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.481903 (E_RNA)
where:
Base-Base interactions energy: -611.076
where: short stacking energy: -247.875
Base-Backbone interact. energy: -0.345
local terms energy: -270.060744
where:
bonds (distance) C4'-P energy: -53.410
bonds (distance) P-C4' energy: -60.786
flat angles C4'-P-C4' energy: -60.395
flat angles P-C4'-P energy: -32.189
tors. eta vs tors. theta energy: -63.280
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -806.676284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.676284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.789810 (E_RNA)
where:
Base-Base interactions energy: -553.113
where: short stacking energy: -230.808
Base-Backbone interact. energy: -0.463
local terms energy: -255.213681
where:
bonds (distance) C4'-P energy: -47.628
bonds (distance) P-C4' energy: -70.227
flat angles C4'-P-C4' energy: -61.693
flat angles P-C4'-P energy: -30.272
tors. eta vs tors. theta energy: -45.394
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: 1, replica: 10
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1243.754120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.754120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.219461 (E_RNA)
where:
Base-Base interactions energy: -883.167
where: short stacking energy: -360.695
Base-Backbone interact. energy: -0.844
local terms energy: -360.208996
where:
bonds (distance) C4'-P energy: -69.838
bonds (distance) P-C4' energy: -70.350
flat angles C4'-P-C4' energy: -72.772
flat angles P-C4'-P energy: -49.210
tors. eta vs tors. theta energy: -98.039
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1205.018335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.018335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.084017 (E_RNA)
where:
Base-Base interactions energy: -847.673
where: short stacking energy: -361.053
Base-Backbone interact. energy: -0.587
local terms energy: -357.824829
where:
bonds (distance) C4'-P energy: -70.063
bonds (distance) P-C4' energy: -67.615
flat angles C4'-P-C4' energy: -73.359
flat angles P-C4'-P energy: -51.541
tors. eta vs tors. theta energy: -95.247
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1187.236961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.236961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.648114 (E_RNA)
where:
Base-Base interactions energy: -835.404
where: short stacking energy: -344.810
Base-Backbone interact. energy: -1.529
local terms energy: -350.715858
where:
bonds (distance) C4'-P energy: -60.023
bonds (distance) P-C4' energy: -75.147
flat angles C4'-P-C4' energy: -72.154
flat angles P-C4'-P energy: -50.412
tors. eta vs tors. theta energy: -92.980
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1123.463300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.463300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.369051 (E_RNA)
where:
Base-Base interactions energy: -786.508
where: short stacking energy: -324.548
Base-Backbone interact. energy: -0.422
local terms energy: -337.438565
where:
bonds (distance) C4'-P energy: -72.593
bonds (distance) P-C4' energy: -55.605
flat angles C4'-P-C4' energy: -69.908
flat angles P-C4'-P energy: -48.709
tors. eta vs tors. theta energy: -90.624
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -1040.118016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.118016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.246698 (E_RNA)
where:
Base-Base interactions energy: -700.457
where: short stacking energy: -298.838
Base-Backbone interact. energy: -2.365
local terms energy: -338.424895
where:
bonds (distance) C4'-P energy: -69.524
bonds (distance) P-C4' energy: -70.329
flat angles C4'-P-C4' energy: -67.270
flat angles P-C4'-P energy: -49.777
tors. eta vs tors. theta energy: -81.526
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -982.152204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.152204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.144775 (E_RNA)
where:
Base-Base interactions energy: -673.336
where: short stacking energy: -292.893
Base-Backbone interact. energy: -1.026
local terms energy: -308.783327
where:
bonds (distance) C4'-P energy: -62.871
bonds (distance) P-C4' energy: -58.630
flat angles C4'-P-C4' energy: -64.124
flat angles P-C4'-P energy: -43.014
tors. eta vs tors. theta energy: -80.145
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -917.505805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.505805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.596639 (E_RNA)
where:
Base-Base interactions energy: -642.010
where: short stacking energy: -260.215
Base-Backbone interact. energy: 2.743
local terms energy: -279.329918
where:
bonds (distance) C4'-P energy: -51.031
bonds (distance) P-C4' energy: -63.564
flat angles C4'-P-C4' energy: -59.970
flat angles P-C4'-P energy: -45.339
tors. eta vs tors. theta energy: -59.425
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: 8, replica: 2
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -904.395709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.395709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.558600 (E_RNA)
where:
Base-Base interactions energy: -628.864
where: short stacking energy: -249.527
Base-Backbone interact. energy: -0.647
local terms energy: -278.047846
where:
bonds (distance) C4'-P energy: -50.756
bonds (distance) P-C4' energy: -56.955
flat angles C4'-P-C4' energy: -66.912
flat angles P-C4'-P energy: -39.324
tors. eta vs tors. theta energy: -64.101
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: 9, replica: 8
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -887.635500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.635500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.365588 (E_RNA)
where:
Base-Base interactions energy: -632.388
where: short stacking energy: -240.511
Base-Backbone interact. energy: -1.797
local terms energy: -254.180264
where:
bonds (distance) C4'-P energy: -46.498
bonds (distance) P-C4' energy: -60.120
flat angles C4'-P-C4' energy: -54.197
flat angles P-C4'-P energy: -34.724
tors. eta vs tors. theta energy: -58.642
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -798.941685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.941685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.508234 (E_RNA)
where:
Base-Base interactions energy: -546.003
where: short stacking energy: -220.658
Base-Backbone interact. energy: -0.380
local terms energy: -255.125209
where:
bonds (distance) C4'-P energy: -61.206
bonds (distance) P-C4' energy: -38.678
flat angles C4'-P-C4' energy: -59.997
flat angles P-C4'-P energy: -39.402
tors. eta vs tors. theta energy: -55.842
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1246.472592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.472592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.210107 (E_RNA)
where:
Base-Base interactions energy: -880.155
where: short stacking energy: -360.398
Base-Backbone interact. energy: -0.929
local terms energy: -366.126156
where:
bonds (distance) C4'-P energy: -66.279
bonds (distance) P-C4' energy: -76.981
flat angles C4'-P-C4' energy: -74.132
flat angles P-C4'-P energy: -52.759
tors. eta vs tors. theta energy: -95.975
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1205.212456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.212456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.903957 (E_RNA)
where:
Base-Base interactions energy: -863.539
where: short stacking energy: -347.671
Base-Backbone interact. energy: -2.441
local terms energy: -339.924222
where:
bonds (distance) C4'-P energy: -65.783
bonds (distance) P-C4' energy: -51.484
flat angles C4'-P-C4' energy: -67.996
flat angles P-C4'-P energy: -60.467
tors. eta vs tors. theta energy: -94.193
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1182.287238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.287238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.315422 (E_RNA)
where:
Base-Base interactions energy: -831.601
where: short stacking energy: -334.193
Base-Backbone interact. energy: 0.670
local terms energy: -351.384594
where:
bonds (distance) C4'-P energy: -68.946
bonds (distance) P-C4' energy: -62.069
flat angles C4'-P-C4' energy: -74.550
flat angles P-C4'-P energy: -55.145
tors. eta vs tors. theta energy: -90.673
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -1144.314952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.314952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.669945 (E_RNA)
where:
Base-Base interactions energy: -803.546
where: short stacking energy: -335.952
Base-Backbone interact. energy: -0.616
local terms energy: -340.508610
where:
bonds (distance) C4'-P energy: -61.502
bonds (distance) P-C4' energy: -67.799
flat angles C4'-P-C4' energy: -69.103
flat angles P-C4'-P energy: -44.008
tors. eta vs tors. theta energy: -98.097
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -1055.034722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.034722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.387465 (E_RNA)
where:
Base-Base interactions energy: -740.523
where: short stacking energy: -322.286
Base-Backbone interact. energy: 2.545
local terms energy: -317.409891
where:
bonds (distance) C4'-P energy: -58.307
bonds (distance) P-C4' energy: -57.181
flat angles C4'-P-C4' energy: -72.642
flat angles P-C4'-P energy: -37.458
tors. eta vs tors. theta energy: -91.822
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -959.720374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.720374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.611727 (E_RNA)
where:
Base-Base interactions energy: -653.840
where: short stacking energy: -279.178
Base-Backbone interact. energy: 0.069
local terms energy: -306.840718
where:
bonds (distance) C4'-P energy: -52.218
bonds (distance) P-C4' energy: -59.223
flat angles C4'-P-C4' energy: -71.483
flat angles P-C4'-P energy: -48.425
tors. eta vs tors. theta energy: -75.492
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -903.298267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.298267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.492248 (E_RNA)
where:
Base-Base interactions energy: -624.913
where: short stacking energy: -249.027
Base-Backbone interact. energy: -1.942
local terms energy: -277.637532
where:
bonds (distance) C4'-P energy: -51.215
bonds (distance) P-C4' energy: -59.872
flat angles C4'-P-C4' energy: -66.950
flat angles P-C4'-P energy: -36.552
tors. eta vs tors. theta energy: -63.049
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -915.823183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.823183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.770428 (E_RNA)
where:
Base-Base interactions energy: -622.102
where: short stacking energy: -260.349
Base-Backbone interact. energy: -2.394
local terms energy: -293.274718
where:
bonds (distance) C4'-P energy: -67.794
bonds (distance) P-C4' energy: -66.100
flat angles C4'-P-C4' energy: -59.061
flat angles P-C4'-P energy: -37.327
tors. eta vs tors. theta energy: -62.992
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -876.732207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.732207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.365751 (E_RNA)
where:
Base-Base interactions energy: -610.799
where: short stacking energy: -266.356
Base-Backbone interact. energy: 2.660
local terms energy: -269.227157
where:
bonds (distance) C4'-P energy: -59.012
bonds (distance) P-C4' energy: -52.992
flat angles C4'-P-C4' energy: -56.981
flat angles P-C4'-P energy: -41.092
tors. eta vs tors. theta energy: -59.151
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -805.644046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.644046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.551569 (E_RNA)
where:
Base-Base interactions energy: -557.465
where: short stacking energy: -226.582
Base-Backbone interact. energy: 1.413
local terms energy: -251.499634
where:
bonds (distance) C4'-P energy: -39.799
bonds (distance) P-C4' energy: -68.995
flat angles C4'-P-C4' energy: -63.222
flat angles P-C4'-P energy: -32.808
tors. eta vs tors. theta energy: -46.676
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1249.126336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.126336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.569399 (E_RNA)
where:
Base-Base interactions energy: -871.426
where: short stacking energy: -370.058
Base-Backbone interact. energy: -2.031
local terms energy: -376.112386
where:
bonds (distance) C4'-P energy: -63.981
bonds (distance) P-C4' energy: -73.668
flat angles C4'-P-C4' energy: -79.375
flat angles P-C4'-P energy: -54.169
tors. eta vs tors. theta energy: -104.918
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1201.078139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.078139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.699697 (E_RNA)
where:
Base-Base interactions energy: -851.493
where: short stacking energy: -343.168
Base-Backbone interact. energy: -1.164
local terms energy: -349.043611
where:
bonds (distance) C4'-P energy: -45.541
bonds (distance) P-C4' energy: -72.816
flat angles C4'-P-C4' energy: -77.252
flat angles P-C4'-P energy: -60.775
tors. eta vs tors. theta energy: -92.659
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1195.975383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.975383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.977125 (E_RNA)
where:
Base-Base interactions energy: -841.044
where: short stacking energy: -359.314
Base-Backbone interact. energy: -0.288
local terms energy: -355.644934
where:
bonds (distance) C4'-P energy: -61.070
bonds (distance) P-C4' energy: -62.916
flat angles C4'-P-C4' energy: -73.712
flat angles P-C4'-P energy: -56.611
tors. eta vs tors. theta energy: -101.336
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: 4, replica: 4
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1161.335578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.335578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.085919 (E_RNA)
where:
Base-Base interactions energy: -840.143
where: short stacking energy: -344.676
Base-Backbone interact. energy: -0.218
local terms energy: -321.725218
where:
bonds (distance) C4'-P energy: -57.614
bonds (distance) P-C4' energy: -57.981
flat angles C4'-P-C4' energy: -71.065
flat angles P-C4'-P energy: -37.695
tors. eta vs tors. theta energy: -97.370
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -977.136863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.136863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.374169 (E_RNA)
where:
Base-Base interactions energy: -655.342
where: short stacking energy: -287.124
Base-Backbone interact. energy: 0.515
local terms energy: -322.546672
where:
bonds (distance) C4'-P energy: -62.595
bonds (distance) P-C4' energy: -65.027
flat angles C4'-P-C4' energy: -68.995
flat angles P-C4'-P energy: -45.387
tors. eta vs tors. theta energy: -80.543
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -1025.321409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.321409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.986445 (E_RNA)
where:
Base-Base interactions energy: -705.442
where: short stacking energy: -277.163
Base-Backbone interact. energy: -0.394
local terms energy: -320.150547
where:
bonds (distance) C4'-P energy: -50.512
bonds (distance) P-C4' energy: -66.316
flat angles C4'-P-C4' energy: -70.256
flat angles P-C4'-P energy: -47.025
tors. eta vs tors. theta energy: -86.041
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -945.651594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.651594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.067031 (E_RNA)
where:
Base-Base interactions energy: -656.497
where: short stacking energy: -270.512
Base-Backbone interact. energy: 0.768
local terms energy: -290.338550
where:
bonds (distance) C4'-P energy: -61.347
bonds (distance) P-C4' energy: -60.620
flat angles C4'-P-C4' energy: -54.482
flat angles P-C4'-P energy: -40.587
tors. eta vs tors. theta energy: -73.303
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -863.205118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.205118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.940741 (E_RNA)
where:
Base-Base interactions energy: -591.856
where: short stacking energy: -249.289
Base-Backbone interact. energy: -2.106
local terms energy: -270.978692
where:
bonds (distance) C4'-P energy: -61.261
bonds (distance) P-C4' energy: -53.376
flat angles C4'-P-C4' energy: -61.768
flat angles P-C4'-P energy: -44.044
tors. eta vs tors. theta energy: -50.530
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -842.261931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.261931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.896943 (E_RNA)
where:
Base-Base interactions energy: -576.301
where: short stacking energy: -235.438
Base-Backbone interact. energy: -2.364
local terms energy: -266.231929
where:
bonds (distance) C4'-P energy: -47.655
bonds (distance) P-C4' energy: -53.106
flat angles C4'-P-C4' energy: -70.470
flat angles P-C4'-P energy: -39.548
tors. eta vs tors. theta energy: -55.453
Dist. restrs. and SS energy: 2.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -870.762306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.762306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.548255 (E_RNA)
where:
Base-Base interactions energy: -615.273
where: short stacking energy: -237.067
Base-Backbone interact. energy: -0.386
local terms energy: -255.888522
where:
bonds (distance) C4'-P energy: -51.156
bonds (distance) P-C4' energy: -56.372
flat angles C4'-P-C4' energy: -61.256
flat angles P-C4'-P energy: -30.029
tors. eta vs tors. theta energy: -57.075
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1251.390190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.390190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.182496 (E_RNA)
where:
Base-Base interactions energy: -869.500
where: short stacking energy: -363.082
Base-Backbone interact. energy: -1.915
local terms energy: -380.767664
where:
bonds (distance) C4'-P energy: -59.012
bonds (distance) P-C4' energy: -72.579
flat angles C4'-P-C4' energy: -80.212
flat angles P-C4'-P energy: -60.529
tors. eta vs tors. theta energy: -108.436
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1201.501303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.501303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.907774 (E_RNA)
where:
Base-Base interactions energy: -833.548
where: short stacking energy: -353.072
Base-Backbone interact. energy: -1.107
local terms energy: -367.252816
where:
bonds (distance) C4'-P energy: -61.853
bonds (distance) P-C4' energy: -80.999
flat angles C4'-P-C4' energy: -72.125
flat angles P-C4'-P energy: -52.338
tors. eta vs tors. theta energy: -99.937
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1165.402107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.402107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.675264 (E_RNA)
where:
Base-Base interactions energy: -825.040
where: short stacking energy: -338.142
Base-Backbone interact. energy: -0.991
local terms energy: -339.643492
where:
bonds (distance) C4'-P energy: -61.989
bonds (distance) P-C4' energy: -72.189
flat angles C4'-P-C4' energy: -70.434
flat angles P-C4'-P energy: -47.668
tors. eta vs tors. theta energy: -87.363
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1142.992747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.992747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.488743 (E_RNA)
where:
Base-Base interactions energy: -815.366
where: short stacking energy: -324.859
Base-Backbone interact. energy: -1.867
local terms energy: -326.255337
where:
bonds (distance) C4'-P energy: -57.891
bonds (distance) P-C4' energy: -58.208
flat angles C4'-P-C4' energy: -69.084
flat angles P-C4'-P energy: -51.700
tors. eta vs tors. theta energy: -89.371
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -995.380817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.380817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.021988 (E_RNA)
where:
Base-Base interactions energy: -670.565
where: short stacking energy: -294.338
Base-Backbone interact. energy: -0.284
local terms energy: -325.172791
where:
bonds (distance) C4'-P energy: -64.849
bonds (distance) P-C4' energy: -64.208
flat angles C4'-P-C4' energy: -66.670
flat angles P-C4'-P energy: -50.370
tors. eta vs tors. theta energy: -79.076
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -958.960730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.960730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.960634 (E_RNA)
where:
Base-Base interactions energy: -675.909
where: short stacking energy: -284.824
Base-Backbone interact. energy: -0.925
local terms energy: -283.127217
where:
bonds (distance) C4'-P energy: -50.050
bonds (distance) P-C4' energy: -58.738
flat angles C4'-P-C4' energy: -63.545
flat angles P-C4'-P energy: -36.909
tors. eta vs tors. theta energy: -73.884
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -970.465809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.465809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.559728 (E_RNA)
where:
Base-Base interactions energy: -668.267
where: short stacking energy: -290.994
Base-Backbone interact. energy: -1.017
local terms energy: -302.275426
where:
bonds (distance) C4'-P energy: -52.518
bonds (distance) P-C4' energy: -66.417
flat angles C4'-P-C4' energy: -64.371
flat angles P-C4'-P energy: -45.586
tors. eta vs tors. theta energy: -73.383
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: 8, replica: 5
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -838.971271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.971271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.531554 (E_RNA)
where:
Base-Base interactions energy: -580.478
where: short stacking energy: -234.527
Base-Backbone interact. energy: -1.291
local terms energy: -261.762925
where:
bonds (distance) C4'-P energy: -60.782
bonds (distance) P-C4' energy: -55.034
flat angles C4'-P-C4' energy: -59.007
flat angles P-C4'-P energy: -38.965
tors. eta vs tors. theta energy: -47.975
Dist. restrs. and SS energy: 4.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -817.707992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.707992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.647601 (E_RNA)
where:
Base-Base interactions energy: -546.350
where: short stacking energy: -210.146
Base-Backbone interact. energy: 2.308
local terms energy: -274.605448
where:
bonds (distance) C4'-P energy: -68.478
bonds (distance) P-C4' energy: -64.423
flat angles C4'-P-C4' energy: -58.978
flat angles P-C4'-P energy: -34.144
tors. eta vs tors. theta energy: -48.583
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -845.348005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.348005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.290522 (E_RNA)
where:
Base-Base interactions energy: -581.652
where: short stacking energy: -251.608
Base-Backbone interact. energy: 0.258
local terms energy: -268.552879
where:
bonds (distance) C4'-P energy: -54.205
bonds (distance) P-C4' energy: -52.051
flat angles C4'-P-C4' energy: -61.094
flat angles P-C4'-P energy: -36.816
tors. eta vs tors. theta energy: -64.387
Dist. restrs. and SS energy: 3.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1239.013706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.013706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.331956 (E_RNA)
where:
Base-Base interactions energy: -855.936
where: short stacking energy: -358.145
Base-Backbone interact. energy: -0.382
local terms energy: -383.014071
where:
bonds (distance) C4'-P energy: -76.437
bonds (distance) P-C4' energy: -75.769
flat angles C4'-P-C4' energy: -75.002
flat angles P-C4'-P energy: -51.705
tors. eta vs tors. theta energy: -104.101
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1209.239587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.239587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.615411 (E_RNA)
where:
Base-Base interactions energy: -852.534
where: short stacking energy: -354.108
Base-Backbone interact. energy: -0.680
local terms energy: -356.401034
where:
bonds (distance) C4'-P energy: -63.475
bonds (distance) P-C4' energy: -62.586
flat angles C4'-P-C4' energy: -75.637
flat angles P-C4'-P energy: -54.516
tors. eta vs tors. theta energy: -100.188
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1147.138957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.138957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.282646 (E_RNA)
where:
Base-Base interactions energy: -817.006
where: short stacking energy: -327.552
Base-Backbone interact. energy: 0.330
local terms energy: -330.765692
where:
bonds (distance) C4'-P energy: -74.683
bonds (distance) P-C4' energy: -67.262
flat angles C4'-P-C4' energy: -64.960
flat angles P-C4'-P energy: -47.240
tors. eta vs tors. theta energy: -76.621
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1135.503991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.503991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.148825 (E_RNA)
where:
Base-Base interactions energy: -808.327
where: short stacking energy: -333.766
Base-Backbone interact. energy: -0.576
local terms energy: -327.245352
where:
bonds (distance) C4'-P energy: -55.742
bonds (distance) P-C4' energy: -62.437
flat angles C4'-P-C4' energy: -65.077
flat angles P-C4'-P energy: -50.771
tors. eta vs tors. theta energy: -93.219
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -959.775365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.775365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.626775 (E_RNA)
where:
Base-Base interactions energy: -644.855
where: short stacking energy: -269.171
Base-Backbone interact. energy: 0.837
local terms energy: -316.608930
where:
bonds (distance) C4'-P energy: -60.512
bonds (distance) P-C4' energy: -66.071
flat angles C4'-P-C4' energy: -72.884
flat angles P-C4'-P energy: -48.492
tors. eta vs tors. theta energy: -68.650
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -943.963543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.963543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.436768 (E_RNA)
where:
Base-Base interactions energy: -666.808
where: short stacking energy: -269.172
Base-Backbone interact. energy: -1.396
local terms energy: -276.233101
where:
bonds (distance) C4'-P energy: -62.815
bonds (distance) P-C4' energy: -67.332
flat angles C4'-P-C4' energy: -56.386
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -66.451
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -960.721005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.721005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.463209 (E_RNA)
where:
Base-Base interactions energy: -647.434
where: short stacking energy: -279.043
Base-Backbone interact. energy: -1.162
local terms energy: -312.866570
where:
bonds (distance) C4'-P energy: -58.718
bonds (distance) P-C4' energy: -62.427
flat angles C4'-P-C4' energy: -70.764
flat angles P-C4'-P energy: -43.762
tors. eta vs tors. theta energy: -77.195
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -854.448539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.448539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.021307 (E_RNA)
where:
Base-Base interactions energy: -597.178
where: short stacking energy: -252.134
Base-Backbone interact. energy: 0.223
local terms energy: -262.065950
where:
bonds (distance) C4'-P energy: -50.379
bonds (distance) P-C4' energy: -48.376
flat angles C4'-P-C4' energy: -67.686
flat angles P-C4'-P energy: -45.810
tors. eta vs tors. theta energy: -49.816
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -878.412750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.412750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.901059 (E_RNA)
where:
Base-Base interactions energy: -625.582
where: short stacking energy: -260.352
Base-Backbone interact. energy: -1.877
local terms energy: -251.442411
where:
bonds (distance) C4'-P energy: -54.596
bonds (distance) P-C4' energy: -48.060
flat angles C4'-P-C4' energy: -57.872
flat angles P-C4'-P energy: -27.620
tors. eta vs tors. theta energy: -63.294
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -795.683266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.683266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.100053 (E_RNA)
where:
Base-Base interactions energy: -542.532
where: short stacking energy: -226.945
Base-Backbone interact. energy: -2.332
local terms energy: -253.235699
where:
bonds (distance) C4'-P energy: -60.131
bonds (distance) P-C4' energy: -56.408
flat angles C4'-P-C4' energy: -60.981
flat angles P-C4'-P energy: -32.583
tors. eta vs tors. theta energy: -43.133
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1252.409703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.409703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.036194 (E_RNA)
where:
Base-Base interactions energy: -876.866
where: short stacking energy: -366.822
Base-Backbone interact. energy: -0.856
local terms energy: -375.314024
where:
bonds (distance) C4'-P energy: -62.716
bonds (distance) P-C4' energy: -66.293
flat angles C4'-P-C4' energy: -80.724
flat angles P-C4'-P energy: -56.343
tors. eta vs tors. theta energy: -109.238
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1230.265649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.265649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.740456 (E_RNA)
where:
Base-Base interactions energy: -851.190
where: short stacking energy: -355.586
Base-Backbone interact. energy: 0.353
local terms energy: -379.902843
where:
bonds (distance) C4'-P energy: -71.014
bonds (distance) P-C4' energy: -68.492
flat angles C4'-P-C4' energy: -81.830
flat angles P-C4'-P energy: -51.695
tors. eta vs tors. theta energy: -106.872
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1146.468310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.468310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.999405 (E_RNA)
where:
Base-Base interactions energy: -808.127
where: short stacking energy: -321.251
Base-Backbone interact. energy: 3.821
local terms energy: -342.693576
where:
bonds (distance) C4'-P energy: -62.140
bonds (distance) P-C4' energy: -64.544
flat angles C4'-P-C4' energy: -68.182
flat angles P-C4'-P energy: -57.948
tors. eta vs tors. theta energy: -89.880
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1131.567668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.567668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.003983 (E_RNA)
where:
Base-Base interactions energy: -803.954
where: short stacking energy: -312.281
Base-Backbone interact. energy: -2.036
local terms energy: -326.013606
where:
bonds (distance) C4'-P energy: -55.683
bonds (distance) P-C4' energy: -64.203
flat angles C4'-P-C4' energy: -70.330
flat angles P-C4'-P energy: -44.925
tors. eta vs tors. theta energy: -90.872
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -967.600619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.600619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.610958 (E_RNA)
where:
Base-Base interactions energy: -651.056
where: short stacking energy: -272.603
Base-Backbone interact. energy: -1.071
local terms energy: -316.483913
where:
bonds (distance) C4'-P energy: -66.669
bonds (distance) P-C4' energy: -51.436
flat angles C4'-P-C4' energy: -70.218
flat angles P-C4'-P energy: -53.497
tors. eta vs tors. theta energy: -74.663
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -976.552025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.552025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.272134 (E_RNA)
where:
Base-Base interactions energy: -664.853
where: short stacking energy: -292.545
Base-Backbone interact. energy: -1.164
local terms energy: -311.255727
where:
bonds (distance) C4'-P energy: -50.464
bonds (distance) P-C4' energy: -57.455
flat angles C4'-P-C4' energy: -69.982
flat angles P-C4'-P energy: -50.893
tors. eta vs tors. theta energy: -82.463
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -926.545404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.545404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.158676 (E_RNA)
where:
Base-Base interactions energy: -629.306
where: short stacking energy: -259.600
Base-Backbone interact. energy: 0.270
local terms energy: -298.122600
where:
bonds (distance) C4'-P energy: -59.585
bonds (distance) P-C4' energy: -67.793
flat angles C4'-P-C4' energy: -61.305
flat angles P-C4'-P energy: -40.886
tors. eta vs tors. theta energy: -68.553
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -906.970352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.970352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.160584 (E_RNA)
where:
Base-Base interactions energy: -617.504
where: short stacking energy: -258.318
Base-Backbone interact. energy: -0.697
local terms energy: -293.959805
where:
bonds (distance) C4'-P energy: -64.998
bonds (distance) P-C4' energy: -51.163
flat angles C4'-P-C4' energy: -64.737
flat angles P-C4'-P energy: -46.451
tors. eta vs tors. theta energy: -66.610
Dist. restrs. and SS energy: 5.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -832.368265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.368265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.142905 (E_RNA)
where:
Base-Base interactions energy: -574.782
where: short stacking energy: -224.219
Base-Backbone interact. energy: -3.751
local terms energy: -255.610322
where:
bonds (distance) C4'-P energy: -52.062
bonds (distance) P-C4' energy: -62.591
flat angles C4'-P-C4' energy: -53.849
flat angles P-C4'-P energy: -33.075
tors. eta vs tors. theta energy: -54.033
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: 10, replica: 3
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -810.850744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.850744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.486427 (E_RNA)
where:
Base-Base interactions energy: -569.829
where: short stacking energy: -231.407
Base-Backbone interact. energy: -0.437
local terms energy: -244.220186
where:
bonds (distance) C4'-P energy: -45.254
bonds (distance) P-C4' energy: -61.991
flat angles C4'-P-C4' energy: -50.313
flat angles P-C4'-P energy: -40.526
tors. eta vs tors. theta energy: -46.136
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: 1, replica: 7
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1252.110991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.110991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.236665 (E_RNA)
where:
Base-Base interactions energy: -875.258
where: short stacking energy: -375.859
Base-Backbone interact. energy: -1.365
local terms energy: -375.613624
where:
bonds (distance) C4'-P energy: -65.194
bonds (distance) P-C4' energy: -68.602
flat angles C4'-P-C4' energy: -80.815
flat angles P-C4'-P energy: -55.314
tors. eta vs tors. theta energy: -105.690
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1211.977133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.977133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.368816 (E_RNA)
where:
Base-Base interactions energy: -843.734
where: short stacking energy: -355.119
Base-Backbone interact. energy: 0.049
local terms energy: -368.683861
where:
bonds (distance) C4'-P energy: -68.236
bonds (distance) P-C4' energy: -61.608
flat angles C4'-P-C4' energy: -77.265
flat angles P-C4'-P energy: -54.155
tors. eta vs tors. theta energy: -107.420
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1151.285801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.285801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.493011 (E_RNA)
where:
Base-Base interactions energy: -800.258
where: short stacking energy: -338.345
Base-Backbone interact. energy: 0.266
local terms energy: -352.501061
where:
bonds (distance) C4'-P energy: -62.709
bonds (distance) P-C4' energy: -73.834
flat angles C4'-P-C4' energy: -73.877
flat angles P-C4'-P energy: -49.306
tors. eta vs tors. theta energy: -92.775
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1123.819522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.819522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.308148 (E_RNA)
where:
Base-Base interactions energy: -796.912
where: short stacking energy: -318.987
Base-Backbone interact. energy: -1.861
local terms energy: -326.087630
where:
bonds (distance) C4'-P energy: -57.945
bonds (distance) P-C4' energy: -54.474
flat angles C4'-P-C4' energy: -74.799
flat angles P-C4'-P energy: -51.872
tors. eta vs tors. theta energy: -86.997
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -1032.994078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.994078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.516458 (E_RNA)
where:
Base-Base interactions energy: -704.880
where: short stacking energy: -300.906
Base-Backbone interact. energy: -3.135
local terms energy: -326.388091
where:
bonds (distance) C4'-P energy: -66.926
bonds (distance) P-C4' energy: -64.783
flat angles C4'-P-C4' energy: -64.330
flat angles P-C4'-P energy: -50.729
tors. eta vs tors. theta energy: -79.620
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -979.677866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.677866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.005268 (E_RNA)
where:
Base-Base interactions energy: -670.130
where: short stacking energy: -284.347
Base-Backbone interact. energy: -0.103
local terms energy: -309.772985
where:
bonds (distance) C4'-P energy: -61.296
bonds (distance) P-C4' energy: -58.763
flat angles C4'-P-C4' energy: -66.095
flat angles P-C4'-P energy: -49.861
tors. eta vs tors. theta energy: -73.759
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -923.952238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.952238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.122442 (E_RNA)
where:
Base-Base interactions energy: -614.186
where: short stacking energy: -278.548
Base-Backbone interact. energy: 0.652
local terms energy: -312.588731
where:
bonds (distance) C4'-P energy: -65.447
bonds (distance) P-C4' energy: -66.686
flat angles C4'-P-C4' energy: -63.995
flat angles P-C4'-P energy: -39.937
tors. eta vs tors. theta energy: -76.524
Dist. restrs. and SS energy: 2.170 (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: 2
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -909.079455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.079455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.277992 (E_RNA)
where:
Base-Base interactions energy: -622.016
where: short stacking energy: -258.024
Base-Backbone interact. energy: -1.920
local terms energy: -286.342741
where:
bonds (distance) C4'-P energy: -53.624
bonds (distance) P-C4' energy: -55.438
flat angles C4'-P-C4' energy: -63.205
flat angles P-C4'-P energy: -44.532
tors. eta vs tors. theta energy: -69.544
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -851.396754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.396754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.586810 (E_RNA)
where:
Base-Base interactions energy: -584.978
where: short stacking energy: -249.656
Base-Backbone interact. energy: -0.433
local terms energy: -270.175380
where:
bonds (distance) C4'-P energy: -51.781
bonds (distance) P-C4' energy: -60.484
flat angles C4'-P-C4' energy: -62.031
flat angles P-C4'-P energy: -33.609
tors. eta vs tors. theta energy: -62.270
Dist. restrs. and SS energy: 4.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -811.297414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.297414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.939405 (E_RNA)
where:
Base-Base interactions energy: -573.725
where: short stacking energy: -234.392
Base-Backbone interact. energy: -1.794
local terms energy: -238.420166
where:
bonds (distance) C4'-P energy: -59.538
bonds (distance) P-C4' energy: -48.305
flat angles C4'-P-C4' energy: -53.747
flat angles P-C4'-P energy: -29.671
tors. eta vs tors. theta energy: -47.159
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: 1, replica: 7
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1236.727090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.727090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.040150 (E_RNA)
where:
Base-Base interactions energy: -889.858
where: short stacking energy: -369.399
Base-Backbone interact. energy: -1.020
local terms energy: -346.162021
where:
bonds (distance) C4'-P energy: -59.146
bonds (distance) P-C4' energy: -63.531
flat angles C4'-P-C4' energy: -73.406
flat angles P-C4'-P energy: -53.818
tors. eta vs tors. theta energy: -96.260
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1201.054374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.054374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.753873 (E_RNA)
where:
Base-Base interactions energy: -836.071
where: short stacking energy: -348.718
Base-Backbone interact. energy: 5.800
local terms energy: -371.483232
where:
bonds (distance) C4'-P energy: -64.141
bonds (distance) P-C4' energy: -74.453
flat angles C4'-P-C4' energy: -76.840
flat angles P-C4'-P energy: -51.993
tors. eta vs tors. theta energy: -104.056
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1169.615788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.615788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.450348 (E_RNA)
where:
Base-Base interactions energy: -834.023
where: short stacking energy: -323.013
Base-Backbone interact. energy: 2.038
local terms energy: -338.465440
where:
bonds (distance) C4'-P energy: -58.498
bonds (distance) P-C4' energy: -68.634
flat angles C4'-P-C4' energy: -82.975
flat angles P-C4'-P energy: -49.236
tors. eta vs tors. theta energy: -79.122
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: 10
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -1102.572362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.572362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.943047 (E_RNA)
where:
Base-Base interactions energy: -771.307
where: short stacking energy: -320.427
Base-Backbone interact. energy: 1.304
local terms energy: -332.940268
where:
bonds (distance) C4'-P energy: -66.258
bonds (distance) P-C4' energy: -66.117
flat angles C4'-P-C4' energy: -70.357
flat angles P-C4'-P energy: -48.196
tors. eta vs tors. theta energy: -82.012
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -1008.892816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.892816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.822830 (E_RNA)
where:
Base-Base interactions energy: -702.905
where: short stacking energy: -282.648
Base-Backbone interact. energy: -0.572
local terms energy: -306.345292
where:
bonds (distance) C4'-P energy: -58.286
bonds (distance) P-C4' energy: -60.345
flat angles C4'-P-C4' energy: -69.615
flat angles P-C4'-P energy: -49.744
tors. eta vs tors. theta energy: -68.354
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: 6, replica: 1
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -1019.461594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.461594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.890440 (E_RNA)
where:
Base-Base interactions energy: -721.050
where: short stacking energy: -291.107
Base-Backbone interact. energy: -0.851
local terms energy: -299.989138
where:
bonds (distance) C4'-P energy: -46.705
bonds (distance) P-C4' energy: -56.669
flat angles C4'-P-C4' energy: -61.455
flat angles P-C4'-P energy: -54.644
tors. eta vs tors. theta energy: -80.517
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: 8
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -954.659900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.659900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.252009 (E_RNA)
where:
Base-Base interactions energy: -641.859
where: short stacking energy: -274.041
Base-Backbone interact. energy: 3.934
local terms energy: -317.327098
where:
bonds (distance) C4'-P energy: -74.704
bonds (distance) P-C4' energy: -58.939
flat angles C4'-P-C4' energy: -65.319
flat angles P-C4'-P energy: -39.394
tors. eta vs tors. theta energy: -78.972
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -910.925840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.925840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.009799 (E_RNA)
where:
Base-Base interactions energy: -619.678
where: short stacking energy: -265.520
Base-Backbone interact. energy: 6.144
local terms energy: -298.475567
where:
bonds (distance) C4'-P energy: -57.660
bonds (distance) P-C4' energy: -51.788
flat angles C4'-P-C4' energy: -67.279
flat angles P-C4'-P energy: -46.577
tors. eta vs tors. theta energy: -75.172
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -825.634958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.634958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.004934 (E_RNA)
where:
Base-Base interactions energy: -576.745
where: short stacking energy: -233.643
Base-Backbone interact. energy: 1.025
local terms energy: -252.285238
where:
bonds (distance) C4'-P energy: -44.398
bonds (distance) P-C4' energy: -58.010
flat angles C4'-P-C4' energy: -61.484
flat angles P-C4'-P energy: -28.290
tors. eta vs tors. theta energy: -60.103
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: 10, replica: 3
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -763.160168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.160168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.913135 (E_RNA)
where:
Base-Base interactions energy: -516.504
where: short stacking energy: -203.394
Base-Backbone interact. energy: -0.633
local terms energy: -250.776701
where:
bonds (distance) C4'-P energy: -50.621
bonds (distance) P-C4' energy: -57.493
flat angles C4'-P-C4' energy: -60.037
flat angles P-C4'-P energy: -40.799
tors. eta vs tors. theta energy: -41.827
Dist. restrs. and SS energy: 4.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1222.219321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.219321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.855907 (E_RNA)
where:
Base-Base interactions energy: -860.020
where: short stacking energy: -361.759
Base-Backbone interact. energy: -1.097
local terms energy: -361.738556
where:
bonds (distance) C4'-P energy: -55.837
bonds (distance) P-C4' energy: -71.395
flat angles C4'-P-C4' energy: -79.030
flat angles P-C4'-P energy: -55.248
tors. eta vs tors. theta energy: -100.229
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1249.908539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.908539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.250338 (E_RNA)
where:
Base-Base interactions energy: -888.350
where: short stacking energy: -364.007
Base-Backbone interact. energy: -1.812
local terms energy: -360.088430
where:
bonds (distance) C4'-P energy: -54.198
bonds (distance) P-C4' energy: -67.921
flat angles C4'-P-C4' energy: -75.626
flat angles P-C4'-P energy: -54.337
tors. eta vs tors. theta energy: -108.007
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1177.471697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.471697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.266907 (E_RNA)
where:
Base-Base interactions energy: -836.071
where: short stacking energy: -332.634
Base-Backbone interact. energy: 1.504
local terms energy: -343.700771
where:
bonds (distance) C4'-P energy: -65.466
bonds (distance) P-C4' energy: -63.444
flat angles C4'-P-C4' energy: -77.234
flat angles P-C4'-P energy: -52.065
tors. eta vs tors. theta energy: -85.492
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1119.653668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.653668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.969556 (E_RNA)
where:
Base-Base interactions energy: -786.536
where: short stacking energy: -323.670
Base-Backbone interact. energy: 0.025
local terms energy: -333.458602
where:
bonds (distance) C4'-P energy: -54.308
bonds (distance) P-C4' energy: -64.767
flat angles C4'-P-C4' energy: -68.179
flat angles P-C4'-P energy: -54.771
tors. eta vs tors. theta energy: -91.432
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -1012.419132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.419132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.961183 (E_RNA)
where:
Base-Base interactions energy: -683.082
where: short stacking energy: -280.687
Base-Backbone interact. energy: -0.445
local terms energy: -330.433601
where:
bonds (distance) C4'-P energy: -62.094
bonds (distance) P-C4' energy: -67.551
flat angles C4'-P-C4' energy: -72.603
flat angles P-C4'-P energy: -53.259
tors. eta vs tors. theta energy: -74.926
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: 6, replica: 6
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -979.713093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.713093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.526916 (E_RNA)
where:
Base-Base interactions energy: -656.767
where: short stacking energy: -269.513
Base-Backbone interact. energy: -1.840
local terms energy: -324.379753
where:
bonds (distance) C4'-P energy: -66.140
bonds (distance) P-C4' energy: -54.459
flat angles C4'-P-C4' energy: -78.712
flat angles P-C4'-P energy: -50.689
tors. eta vs tors. theta energy: -74.380
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -915.956277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.956277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.409656 (E_RNA)
where:
Base-Base interactions energy: -607.156
where: short stacking energy: -237.512
Base-Backbone interact. energy: -3.094
local terms energy: -306.159053
where:
bonds (distance) C4'-P energy: -66.052
bonds (distance) P-C4' energy: -62.385
flat angles C4'-P-C4' energy: -71.379
flat angles P-C4'-P energy: -43.877
tors. eta vs tors. theta energy: -62.466
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -925.473450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.473450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.228686 (E_RNA)
where:
Base-Base interactions energy: -633.174
where: short stacking energy: -258.901
Base-Backbone interact. energy: 0.703
local terms energy: -293.756809
where:
bonds (distance) C4'-P energy: -57.892
bonds (distance) P-C4' energy: -67.176
flat angles C4'-P-C4' energy: -56.605
flat angles P-C4'-P energy: -44.007
tors. eta vs tors. theta energy: -68.077
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -827.475397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.475397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.513232 (E_RNA)
where:
Base-Base interactions energy: -572.841
where: short stacking energy: -218.152
Base-Backbone interact. energy: -0.092
local terms energy: -256.580964
where:
bonds (distance) C4'-P energy: -58.110
bonds (distance) P-C4' energy: -60.385
flat angles C4'-P-C4' energy: -57.154
flat angles P-C4'-P energy: -28.155
tors. eta vs tors. theta energy: -52.777
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -803.338834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.338834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.260792 (E_RNA)
where:
Base-Base interactions energy: -556.506
where: short stacking energy: -215.910
Base-Backbone interact. energy: -1.169
local terms energy: -248.585464
where:
bonds (distance) C4'-P energy: -48.691
bonds (distance) P-C4' energy: -53.512
flat angles C4'-P-C4' energy: -58.100
flat angles P-C4'-P energy: -34.666
tors. eta vs tors. theta energy: -53.616
Dist. restrs. and SS energy: 2.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1215.474455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.474455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.945855 (E_RNA)
where:
Base-Base interactions energy: -838.571
where: short stacking energy: -364.945
Base-Backbone interact. energy: -0.773
local terms energy: -376.602015
where:
bonds (distance) C4'-P energy: -68.765
bonds (distance) P-C4' energy: -71.686
flat angles C4'-P-C4' energy: -80.035
flat angles P-C4'-P energy: -53.986
tors. eta vs tors. theta energy: -102.130
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1223.224492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.224492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.681891 (E_RNA)
where:
Base-Base interactions energy: -874.555
where: short stacking energy: -334.836
Base-Backbone interact. energy: -2.152
local terms energy: -346.974501
where:
bonds (distance) C4'-P energy: -74.043
bonds (distance) P-C4' energy: -65.726
flat angles C4'-P-C4' energy: -62.067
flat angles P-C4'-P energy: -50.366
tors. eta vs tors. theta energy: -94.773
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1170.511416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.511416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.225969 (E_RNA)
where:
Base-Base interactions energy: -830.318
where: short stacking energy: -339.662
Base-Backbone interact. energy: -0.270
local terms energy: -340.637596
where:
bonds (distance) C4'-P energy: -65.018
bonds (distance) P-C4' energy: -64.233
flat angles C4'-P-C4' energy: -68.016
flat angles P-C4'-P energy: -53.222
tors. eta vs tors. theta energy: -90.149
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1096.138934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.138934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.791881 (E_RNA)
where:
Base-Base interactions energy: -768.780
where: short stacking energy: -319.936
Base-Backbone interact. energy: -1.008
local terms energy: -327.004814
where:
bonds (distance) C4'-P energy: -68.231
bonds (distance) P-C4' energy: -56.375
flat angles C4'-P-C4' energy: -73.613
flat angles P-C4'-P energy: -51.219
tors. eta vs tors. theta energy: -77.568
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: 1
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -992.091641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.091641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.573473 (E_RNA)
where:
Base-Base interactions energy: -678.002
where: short stacking energy: -279.823
Base-Backbone interact. energy: -2.826
local terms energy: -313.276306
where:
bonds (distance) C4'-P energy: -63.092
bonds (distance) P-C4' energy: -62.574
flat angles C4'-P-C4' energy: -63.792
flat angles P-C4'-P energy: -48.130
tors. eta vs tors. theta energy: -75.688
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -945.187739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.187739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.136608 (E_RNA)
where:
Base-Base interactions energy: -651.654
where: short stacking energy: -262.312
Base-Backbone interact. energy: -1.305
local terms energy: -293.177649
where:
bonds (distance) C4'-P energy: -54.289
bonds (distance) P-C4' energy: -59.427
flat angles C4'-P-C4' energy: -69.716
flat angles P-C4'-P energy: -39.567
tors. eta vs tors. theta energy: -70.180
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -933.227187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.227187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.076702 (E_RNA)
where:
Base-Base interactions energy: -640.417
where: short stacking energy: -263.965
Base-Backbone interact. energy: -0.663
local terms energy: -292.996782
where:
bonds (distance) C4'-P energy: -55.231
bonds (distance) P-C4' energy: -54.098
flat angles C4'-P-C4' energy: -73.008
flat angles P-C4'-P energy: -45.066
tors. eta vs tors. theta energy: -65.593
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -896.018741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.018741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.198254 (E_RNA)
where:
Base-Base interactions energy: -611.452
where: short stacking energy: -267.781
Base-Backbone interact. energy: 3.072
local terms energy: -288.817622
where:
bonds (distance) C4'-P energy: -57.504
bonds (distance) P-C4' energy: -62.767
flat angles C4'-P-C4' energy: -59.275
flat angles P-C4'-P energy: -44.062
tors. eta vs tors. theta energy: -65.209
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -837.207813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.207813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.834706 (E_RNA)
where:
Base-Base interactions energy: -578.376
where: short stacking energy: -227.791
Base-Backbone interact. energy: -1.016
local terms energy: -259.442627
where:
bonds (distance) C4'-P energy: -64.370
bonds (distance) P-C4' energy: -43.278
flat angles C4'-P-C4' energy: -53.919
flat angles P-C4'-P energy: -36.357
tors. eta vs tors. theta energy: -61.519
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -748.834097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.834097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.424046 (E_RNA)
where:
Base-Base interactions energy: -521.304
where: short stacking energy: -203.672
Base-Backbone interact. energy: 0.613
local terms energy: -234.732819
where:
bonds (distance) C4'-P energy: -52.712
bonds (distance) P-C4' energy: -51.336
flat angles C4'-P-C4' energy: -46.796
flat angles P-C4'-P energy: -31.566
tors. eta vs tors. theta energy: -52.324
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: 1, replica: 9
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1229.819670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.819670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.689211 (E_RNA)
where:
Base-Base interactions energy: -855.763
where: short stacking energy: -351.393
Base-Backbone interact. energy: 0.050
local terms energy: -374.975605
where:
bonds (distance) C4'-P energy: -62.115
bonds (distance) P-C4' energy: -78.362
flat angles C4'-P-C4' energy: -79.444
flat angles P-C4'-P energy: -54.989
tors. eta vs tors. theta energy: -100.066
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1230.062824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.062824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.854620 (E_RNA)
where:
Base-Base interactions energy: -872.128
where: short stacking energy: -355.066
Base-Backbone interact. energy: -0.104
local terms energy: -358.622418
where:
bonds (distance) C4'-P energy: -65.346
bonds (distance) P-C4' energy: -73.845
flat angles C4'-P-C4' energy: -77.362
flat angles P-C4'-P energy: -49.417
tors. eta vs tors. theta energy: -92.653
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1163.631239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.631239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.801075 (E_RNA)
where:
Base-Base interactions energy: -820.723
where: short stacking energy: -349.600
Base-Backbone interact. energy: -1.066
local terms energy: -342.012124
where:
bonds (distance) C4'-P energy: -58.260
bonds (distance) P-C4' energy: -69.723
flat angles C4'-P-C4' energy: -73.448
flat angles P-C4'-P energy: -50.291
tors. eta vs tors. theta energy: -90.290
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1147.061395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.061395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.708689 (E_RNA)
where:
Base-Base interactions energy: -820.329
where: short stacking energy: -341.478
Base-Backbone interact. energy: 0.399
local terms energy: -327.778763
where:
bonds (distance) C4'-P energy: -57.752
bonds (distance) P-C4' energy: -62.063
flat angles C4'-P-C4' energy: -68.064
flat angles P-C4'-P energy: -47.706
tors. eta vs tors. theta energy: -92.194
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -995.874077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.874077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.100184 (E_RNA)
where:
Base-Base interactions energy: -684.030
where: short stacking energy: -290.242
Base-Backbone interact. energy: -0.018
local terms energy: -312.052535
where:
bonds (distance) C4'-P energy: -62.538
bonds (distance) P-C4' energy: -70.987
flat angles C4'-P-C4' energy: -65.086
flat angles P-C4'-P energy: -50.908
tors. eta vs tors. theta energy: -62.533
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -970.400216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.400216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.615968 (E_RNA)
where:
Base-Base interactions energy: -665.409
where: short stacking energy: -276.035
Base-Backbone interact. energy: -1.015
local terms energy: -305.191162
where:
bonds (distance) C4'-P energy: -62.983
bonds (distance) P-C4' energy: -56.292
flat angles C4'-P-C4' energy: -78.162
flat angles P-C4'-P energy: -38.130
tors. eta vs tors. theta energy: -69.623
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: 7, replica: 8
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -950.401735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.401735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.752408 (E_RNA)
where:
Base-Base interactions energy: -647.934
where: short stacking energy: -268.571
Base-Backbone interact. energy: -1.150
local terms energy: -301.669242
where:
bonds (distance) C4'-P energy: -55.699
bonds (distance) P-C4' energy: -65.377
flat angles C4'-P-C4' energy: -68.307
flat angles P-C4'-P energy: -41.002
tors. eta vs tors. theta energy: -71.285
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -916.598772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.598772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.629935 (E_RNA)
where:
Base-Base interactions energy: -647.862
where: short stacking energy: -265.890
Base-Backbone interact. energy: 0.888
local terms energy: -270.656386
where:
bonds (distance) C4'-P energy: -48.705
bonds (distance) P-C4' energy: -55.709
flat angles C4'-P-C4' energy: -59.525
flat angles P-C4'-P energy: -43.635
tors. eta vs tors. theta energy: -63.082
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -820.541373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.541373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.556777 (E_RNA)
where:
Base-Base interactions energy: -564.973
where: short stacking energy: -206.597
Base-Backbone interact. energy: -1.813
local terms energy: -254.770270
where:
bonds (distance) C4'-P energy: -53.246
bonds (distance) P-C4' energy: -68.486
flat angles C4'-P-C4' energy: -55.471
flat angles P-C4'-P energy: -33.558
tors. eta vs tors. theta energy: -44.010
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -782.703109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.703109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.705652 (E_RNA)
where:
Base-Base interactions energy: -546.310
where: short stacking energy: -218.785
Base-Backbone interact. energy: 0.008
local terms energy: -238.403492
where:
bonds (distance) C4'-P energy: -47.393
bonds (distance) P-C4' energy: -60.969
flat angles C4'-P-C4' energy: -57.736
flat angles P-C4'-P energy: -29.561
tors. eta vs tors. theta energy: -42.744
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1224.224989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.224989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.356475 (E_RNA)
where:
Base-Base interactions energy: -849.771
where: short stacking energy: -357.424
Base-Backbone interact. energy: 0.431
local terms energy: -376.016024
where:
bonds (distance) C4'-P energy: -71.862
bonds (distance) P-C4' energy: -66.930
flat angles C4'-P-C4' energy: -79.663
flat angles P-C4'-P energy: -51.471
tors. eta vs tors. theta energy: -106.090
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1212.052947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.052947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.749745 (E_RNA)
where:
Base-Base interactions energy: -880.018
where: short stacking energy: -350.878
Base-Backbone interact. energy: -1.039
local terms energy: -331.693155
where:
bonds (distance) C4'-P energy: -64.827
bonds (distance) P-C4' energy: -57.935
flat angles C4'-P-C4' energy: -71.527
flat angles P-C4'-P energy: -42.870
tors. eta vs tors. theta energy: -94.533
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1168.706365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.706365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.144545 (E_RNA)
where:
Base-Base interactions energy: -819.263
where: short stacking energy: -334.805
Base-Backbone interact. energy: -1.977
local terms energy: -347.904606
where:
bonds (distance) C4'-P energy: -65.701
bonds (distance) P-C4' energy: -68.499
flat angles C4'-P-C4' energy: -70.615
flat angles P-C4'-P energy: -48.491
tors. eta vs tors. theta energy: -94.599
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1118.148824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.148824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.685476 (E_RNA)
where:
Base-Base interactions energy: -783.497
where: short stacking energy: -324.867
Base-Backbone interact. energy: -0.721
local terms energy: -335.467553
where:
bonds (distance) C4'-P energy: -58.878
bonds (distance) P-C4' energy: -62.374
flat angles C4'-P-C4' energy: -76.196
flat angles P-C4'-P energy: -46.217
tors. eta vs tors. theta energy: -91.802
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -1010.160975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.160975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.543726 (E_RNA)
where:
Base-Base interactions energy: -679.900
where: short stacking energy: -312.125
Base-Backbone interact. energy: -0.360
local terms energy: -330.283758
where:
bonds (distance) C4'-P energy: -65.287
bonds (distance) P-C4' energy: -71.549
flat angles C4'-P-C4' energy: -66.661
flat angles P-C4'-P energy: -41.846
tors. eta vs tors. theta energy: -84.941
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -960.922684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.922684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.646030 (E_RNA)
where:
Base-Base interactions energy: -663.901
where: short stacking energy: -285.097
Base-Backbone interact. energy: -0.475
local terms energy: -297.269993
where:
bonds (distance) C4'-P energy: -50.063
bonds (distance) P-C4' energy: -50.889
flat angles C4'-P-C4' energy: -67.733
flat angles P-C4'-P energy: -50.776
tors. eta vs tors. theta energy: -77.808
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -915.644427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.644427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.622184 (E_RNA)
where:
Base-Base interactions energy: -630.529
where: short stacking energy: -282.274
Base-Backbone interact. energy: -0.332
local terms energy: -285.761020
where:
bonds (distance) C4'-P energy: -55.936
bonds (distance) P-C4' energy: -53.444
flat angles C4'-P-C4' energy: -62.640
flat angles P-C4'-P energy: -43.289
tors. eta vs tors. theta energy: -70.453
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -909.426403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.426403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.310636 (E_RNA)
where:
Base-Base interactions energy: -635.563
where: short stacking energy: -252.610
Base-Backbone interact. energy: 0.253
local terms energy: -276.000940
where:
bonds (distance) C4'-P energy: -62.040
bonds (distance) P-C4' energy: -49.555
flat angles C4'-P-C4' energy: -59.349
flat angles P-C4'-P energy: -40.296
tors. eta vs tors. theta energy: -64.762
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -849.523055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.523055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.058028 (E_RNA)
where:
Base-Base interactions energy: -601.280
where: short stacking energy: -249.525
Base-Backbone interact. energy: 0.210
local terms energy: -249.987448
where:
bonds (distance) C4'-P energy: -46.122
bonds (distance) P-C4' energy: -60.820
flat angles C4'-P-C4' energy: -64.472
flat angles P-C4'-P energy: -31.365
tors. eta vs tors. theta energy: -47.209
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -809.518269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.518269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.136776 (E_RNA)
where:
Base-Base interactions energy: -552.062
where: short stacking energy: -231.215
Base-Backbone interact. energy: -1.015
local terms energy: -258.060115
where:
bonds (distance) C4'-P energy: -52.309
bonds (distance) P-C4' energy: -60.023
flat angles C4'-P-C4' energy: -53.279
flat angles P-C4'-P energy: -33.978
tors. eta vs tors. theta energy: -58.471
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1248.579933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.579933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.807191 (E_RNA)
where:
Base-Base interactions energy: -881.015
where: short stacking energy: -352.009
Base-Backbone interact. energy: -3.644
local terms energy: -364.148063
where:
bonds (distance) C4'-P energy: -73.522
bonds (distance) P-C4' energy: -67.627
flat angles C4'-P-C4' energy: -78.608
flat angles P-C4'-P energy: -48.320
tors. eta vs tors. theta energy: -96.071
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1242.113961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.113961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.514667 (E_RNA)
where:
Base-Base interactions energy: -875.848
where: short stacking energy: -370.715
Base-Backbone interact. energy: 0.559
local terms energy: -367.225858
where:
bonds (distance) C4'-P energy: -58.404
bonds (distance) P-C4' energy: -68.905
flat angles C4'-P-C4' energy: -79.105
flat angles P-C4'-P energy: -56.946
tors. eta vs tors. theta energy: -103.865
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1196.146215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.146215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.511016 (E_RNA)
where:
Base-Base interactions energy: -849.411
where: short stacking energy: -356.829
Base-Backbone interact. energy: 2.525
local terms energy: -349.624843
where:
bonds (distance) C4'-P energy: -66.189
bonds (distance) P-C4' energy: -70.630
flat angles C4'-P-C4' energy: -74.145
flat angles P-C4'-P energy: -42.957
tors. eta vs tors. theta energy: -95.705
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1148.131827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.131827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.787834 (E_RNA)
where:
Base-Base interactions energy: -812.595
where: short stacking energy: -326.336
Base-Backbone interact. energy: 0.595
local terms energy: -339.510633
where:
bonds (distance) C4'-P energy: -62.976
bonds (distance) P-C4' energy: -65.851
flat angles C4'-P-C4' energy: -76.161
flat angles P-C4'-P energy: -43.262
tors. eta vs tors. theta energy: -91.262
Dist. restrs. and SS energy: 2.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -1047.699594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.699594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.216868 (E_RNA)
where:
Base-Base interactions energy: -720.807
where: short stacking energy: -302.746
Base-Backbone interact. energy: -1.121
local terms energy: -326.289048
where:
bonds (distance) C4'-P energy: -61.832
bonds (distance) P-C4' energy: -65.941
flat angles C4'-P-C4' energy: -73.645
flat angles P-C4'-P energy: -41.441
tors. eta vs tors. theta energy: -83.430
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -942.553240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.553240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.785888 (E_RNA)
where:
Base-Base interactions energy: -643.515
where: short stacking energy: -258.387
Base-Backbone interact. energy: -2.415
local terms energy: -296.856313
where:
bonds (distance) C4'-P energy: -57.365
bonds (distance) P-C4' energy: -67.065
flat angles C4'-P-C4' energy: -73.859
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -59.399
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -937.282296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.282296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.397889 (E_RNA)
where:
Base-Base interactions energy: -652.436
where: short stacking energy: -279.008
Base-Backbone interact. energy: 0.825
local terms energy: -286.787099
where:
bonds (distance) C4'-P energy: -50.497
bonds (distance) P-C4' energy: -64.512
flat angles C4'-P-C4' energy: -65.122
flat angles P-C4'-P energy: -42.876
tors. eta vs tors. theta energy: -63.780
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -901.204476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.204476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.079904 (E_RNA)
where:
Base-Base interactions energy: -610.068
where: short stacking energy: -248.270
Base-Backbone interact. energy: -0.901
local terms energy: -291.110762
where:
bonds (distance) C4'-P energy: -57.178
bonds (distance) P-C4' energy: -71.327
flat angles C4'-P-C4' energy: -63.319
flat angles P-C4'-P energy: -40.482
tors. eta vs tors. theta energy: -58.806
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -829.223868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.223868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.124969 (E_RNA)
where:
Base-Base interactions energy: -597.032
where: short stacking energy: -247.848
Base-Backbone interact. energy: 3.077
local terms energy: -237.170389
where:
bonds (distance) C4'-P energy: -46.596
bonds (distance) P-C4' energy: -44.743
flat angles C4'-P-C4' energy: -62.005
flat angles P-C4'-P energy: -33.438
tors. eta vs tors. theta energy: -50.388
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: 10, replica: 5
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -789.501517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.501517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.045959 (E_RNA)
where:
Base-Base interactions energy: -554.188
where: short stacking energy: -216.132
Base-Backbone interact. energy: 1.380
local terms energy: -240.238122
where:
bonds (distance) C4'-P energy: -44.335
bonds (distance) P-C4' energy: -55.226
flat angles C4'-P-C4' energy: -55.353
flat angles P-C4'-P energy: -33.470
tors. eta vs tors. theta energy: -51.855
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: 1, replica: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1265.207092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.207092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.477456 (E_RNA)
where:
Base-Base interactions energy: -919.749
where: short stacking energy: -361.528
Base-Backbone interact. energy: -0.580
local terms energy: -345.147997
where:
bonds (distance) C4'-P energy: -60.984
bonds (distance) P-C4' energy: -62.053
flat angles C4'-P-C4' energy: -76.311
flat angles P-C4'-P energy: -47.192
tors. eta vs tors. theta energy: -98.607
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1205.258344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.258344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.918825 (E_RNA)
where:
Base-Base interactions energy: -840.440
where: short stacking energy: -347.033
Base-Backbone interact. energy: -1.147
local terms energy: -364.331802
where:
bonds (distance) C4'-P energy: -69.306
bonds (distance) P-C4' energy: -63.155
flat angles C4'-P-C4' energy: -78.675
flat angles P-C4'-P energy: -52.100
tors. eta vs tors. theta energy: -101.096
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1172.361177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.361177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.695541 (E_RNA)
where:
Base-Base interactions energy: -800.228
where: short stacking energy: -332.610
Base-Backbone interact. energy: -3.777
local terms energy: -368.689752
where:
bonds (distance) C4'-P energy: -66.914
bonds (distance) P-C4' energy: -66.775
flat angles C4'-P-C4' energy: -81.680
flat angles P-C4'-P energy: -57.378
tors. eta vs tors. theta energy: -95.942
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1146.741679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.741679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.455538 (E_RNA)
where:
Base-Base interactions energy: -820.479
where: short stacking energy: -322.722
Base-Backbone interact. energy: -1.165
local terms energy: -328.811205
where:
bonds (distance) C4'-P energy: -54.504
bonds (distance) P-C4' energy: -55.935
flat angles C4'-P-C4' energy: -72.052
flat angles P-C4'-P energy: -52.045
tors. eta vs tors. theta energy: -94.276
Dist. restrs. and SS energy: 3.714 (S_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: 373
Temperature: 1.100000
Total energy: -1052.205069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.205069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.621992 (E_RNA)
where:
Base-Base interactions energy: -732.975
where: short stacking energy: -309.280
Base-Backbone interact. energy: -2.204
local terms energy: -317.442673
where:
bonds (distance) C4'-P energy: -52.247
bonds (distance) P-C4' energy: -67.214
flat angles C4'-P-C4' energy: -72.937
flat angles P-C4'-P energy: -43.207
tors. eta vs tors. theta energy: -81.837
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -966.809973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.809973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.379087 (E_RNA)
where:
Base-Base interactions energy: -673.031
where: short stacking energy: -287.814
Base-Backbone interact. energy: 0.381
local terms energy: -294.729052
where:
bonds (distance) C4'-P energy: -49.502
bonds (distance) P-C4' energy: -48.312
flat angles C4'-P-C4' energy: -72.637
flat angles P-C4'-P energy: -52.205
tors. eta vs tors. theta energy: -72.073
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -935.519688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.519688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.482606 (E_RNA)
where:
Base-Base interactions energy: -640.349
where: short stacking energy: -278.006
Base-Backbone interact. energy: -0.772
local terms energy: -295.361655
where:
bonds (distance) C4'-P energy: -58.228
bonds (distance) P-C4' energy: -61.656
flat angles C4'-P-C4' energy: -66.318
flat angles P-C4'-P energy: -41.987
tors. eta vs tors. theta energy: -67.173
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -927.559227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.559227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.582823 (E_RNA)
where:
Base-Base interactions energy: -649.071
where: short stacking energy: -265.349
Base-Backbone interact. energy: -1.303
local terms energy: -278.208945
where:
bonds (distance) C4'-P energy: -47.624
bonds (distance) P-C4' energy: -56.268
flat angles C4'-P-C4' energy: -60.001
flat angles P-C4'-P energy: -45.351
tors. eta vs tors. theta energy: -68.964
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -800.361181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.361181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.290225 (E_RNA)
where:
Base-Base interactions energy: -572.714
where: short stacking energy: -234.239
Base-Backbone interact. energy: 1.675
local terms energy: -232.251984
where:
bonds (distance) C4'-P energy: -39.735
bonds (distance) P-C4' energy: -51.550
flat angles C4'-P-C4' energy: -56.272
flat angles P-C4'-P energy: -39.508
tors. eta vs tors. theta energy: -45.186
Dist. restrs. and SS energy: 2.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -805.501543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.501543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.649532 (E_RNA)
where:
Base-Base interactions energy: -555.533
where: short stacking energy: -242.510
Base-Backbone interact. energy: -0.581
local terms energy: -251.535844
where:
bonds (distance) C4'-P energy: -53.630
bonds (distance) P-C4' energy: -44.605
flat angles C4'-P-C4' energy: -62.651
flat angles P-C4'-P energy: -34.814
tors. eta vs tors. theta energy: -55.837
Dist. restrs. and SS energy: 2.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1258.021150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.021150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.595566 (E_RNA)
where:
Base-Base interactions energy: -890.586
where: short stacking energy: -366.861
Base-Backbone interact. energy: -2.241
local terms energy: -365.768468
where:
bonds (distance) C4'-P energy: -63.379
bonds (distance) P-C4' energy: -69.687
flat angles C4'-P-C4' energy: -76.263
flat angles P-C4'-P energy: -52.436
tors. eta vs tors. theta energy: -104.004
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1208.144803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.144803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.740503 (E_RNA)
where:
Base-Base interactions energy: -848.763
where: short stacking energy: -338.726
Base-Backbone interact. energy: -0.350
local terms energy: -359.627531
where:
bonds (distance) C4'-P energy: -62.687
bonds (distance) P-C4' energy: -64.683
flat angles C4'-P-C4' energy: -80.950
flat angles P-C4'-P energy: -52.320
tors. eta vs tors. theta energy: -98.987
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1174.177088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.177088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.445241 (E_RNA)
where:
Base-Base interactions energy: -827.619
where: short stacking energy: -335.348
Base-Backbone interact. energy: -0.365
local terms energy: -346.461584
where:
bonds (distance) C4'-P energy: -69.685
bonds (distance) P-C4' energy: -61.145
flat angles C4'-P-C4' energy: -76.328
flat angles P-C4'-P energy: -55.633
tors. eta vs tors. theta energy: -83.670
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -1143.797934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.797934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.305633 (E_RNA)
where:
Base-Base interactions energy: -811.783
where: short stacking energy: -325.810
Base-Backbone interact. energy: 0.460
local terms energy: -333.982221
where:
bonds (distance) C4'-P energy: -60.491
bonds (distance) P-C4' energy: -55.789
flat angles C4'-P-C4' energy: -75.512
flat angles P-C4'-P energy: -40.871
tors. eta vs tors. theta energy: -101.320
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: 5, replica: 6
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1013.219554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.219554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.825472 (E_RNA)
where:
Base-Base interactions energy: -705.441
where: short stacking energy: -293.339
Base-Backbone interact. energy: -1.413
local terms energy: -306.971245
where:
bonds (distance) C4'-P energy: -63.991
bonds (distance) P-C4' energy: -62.730
flat angles C4'-P-C4' energy: -65.147
flat angles P-C4'-P energy: -37.323
tors. eta vs tors. theta energy: -77.780
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -966.517404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.517404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.039171 (E_RNA)
where:
Base-Base interactions energy: -650.270
where: short stacking energy: -273.933
Base-Backbone interact. energy: 1.288
local terms energy: -318.056947
where:
bonds (distance) C4'-P energy: -56.052
bonds (distance) P-C4' energy: -79.829
flat angles C4'-P-C4' energy: -69.619
flat angles P-C4'-P energy: -46.852
tors. eta vs tors. theta energy: -65.705
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -957.469572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.469572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.131788 (E_RNA)
where:
Base-Base interactions energy: -650.322
where: short stacking energy: -277.234
Base-Backbone interact. energy: -0.388
local terms energy: -308.422332
where:
bonds (distance) C4'-P energy: -60.660
bonds (distance) P-C4' energy: -54.464
flat angles C4'-P-C4' energy: -67.723
flat angles P-C4'-P energy: -45.648
tors. eta vs tors. theta energy: -79.928
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: 8, replica: 8
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -893.022058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.022058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.389264 (E_RNA)
where:
Base-Base interactions energy: -622.899
where: short stacking energy: -262.625
Base-Backbone interact. energy: -1.157
local terms energy: -269.333693
where:
bonds (distance) C4'-P energy: -45.340
bonds (distance) P-C4' energy: -59.886
flat angles C4'-P-C4' energy: -67.428
flat angles P-C4'-P energy: -35.098
tors. eta vs tors. theta energy: -61.582
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -825.946610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.946610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.170425 (E_RNA)
where:
Base-Base interactions energy: -566.681
where: short stacking energy: -233.555
Base-Backbone interact. energy: -3.700
local terms energy: -257.789175
where:
bonds (distance) C4'-P energy: -46.627
bonds (distance) P-C4' energy: -47.244
flat angles C4'-P-C4' energy: -62.224
flat angles P-C4'-P energy: -44.227
tors. eta vs tors. theta energy: -57.467
Dist. restrs. and SS energy: 2.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -802.992384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.992384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.998154 (E_RNA)
where:
Base-Base interactions energy: -543.881
where: short stacking energy: -226.097
Base-Backbone interact. energy: -0.422
local terms energy: -264.695259
where:
bonds (distance) C4'-P energy: -45.703
bonds (distance) P-C4' energy: -57.043
flat angles C4'-P-C4' energy: -59.281
flat angles P-C4'-P energy: -45.842
tors. eta vs tors. theta energy: -56.827
Dist. restrs. and SS energy: 6.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1226.951671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.951671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.177862 (E_RNA)
where:
Base-Base interactions energy: -863.812
where: short stacking energy: -347.734
Base-Backbone interact. energy: -1.658
local terms energy: -361.707829
where:
bonds (distance) C4'-P energy: -65.372
bonds (distance) P-C4' energy: -63.313
flat angles C4'-P-C4' energy: -81.645
flat angles P-C4'-P energy: -52.099
tors. eta vs tors. theta energy: -99.279
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1207.817700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.817700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.095385 (E_RNA)
where:
Base-Base interactions energy: -839.342
where: short stacking energy: -357.118
Base-Backbone interact. energy: 0.392
local terms energy: -369.145446
where:
bonds (distance) C4'-P energy: -62.677
bonds (distance) P-C4' energy: -73.928
flat angles C4'-P-C4' energy: -80.937
flat angles P-C4'-P energy: -51.069
tors. eta vs tors. theta energy: -100.535
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1145.747394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.747394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.294388 (E_RNA)
where:
Base-Base interactions energy: -803.175
where: short stacking energy: -327.807
Base-Backbone interact. energy: -1.055
local terms energy: -342.064123
where:
bonds (distance) C4'-P energy: -59.608
bonds (distance) P-C4' energy: -70.294
flat angles C4'-P-C4' energy: -73.558
flat angles P-C4'-P energy: -45.769
tors. eta vs tors. theta energy: -92.835
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1141.340990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.340990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.580729 (E_RNA)
where:
Base-Base interactions energy: -808.402
where: short stacking energy: -331.112
Base-Backbone interact. energy: -1.930
local terms energy: -334.248685
where:
bonds (distance) C4'-P energy: -66.276
bonds (distance) P-C4' energy: -55.039
flat angles C4'-P-C4' energy: -71.291
flat angles P-C4'-P energy: -44.353
tors. eta vs tors. theta energy: -97.290
Dist. restrs. and SS energy: 3.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -998.945806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.945806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.578349 (E_RNA)
where:
Base-Base interactions energy: -707.571
where: short stacking energy: -282.911
Base-Backbone interact. energy: 3.823
local terms energy: -295.829769
where:
bonds (distance) C4'-P energy: -54.279
bonds (distance) P-C4' energy: -66.729
flat angles C4'-P-C4' energy: -66.706
flat angles P-C4'-P energy: -45.809
tors. eta vs tors. theta energy: -62.307
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -946.717220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.717220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.144071 (E_RNA)
where:
Base-Base interactions energy: -625.056
where: short stacking energy: -261.473
Base-Backbone interact. energy: -1.322
local terms energy: -320.766768
where:
bonds (distance) C4'-P energy: -55.160
bonds (distance) P-C4' energy: -71.127
flat angles C4'-P-C4' energy: -75.230
flat angles P-C4'-P energy: -53.973
tors. eta vs tors. theta energy: -65.277
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -930.635139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.635139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.957090 (E_RNA)
where:
Base-Base interactions energy: -637.426
where: short stacking energy: -272.319
Base-Backbone interact. energy: 0.651
local terms energy: -294.181761
where:
bonds (distance) C4'-P energy: -43.158
bonds (distance) P-C4' energy: -71.963
flat angles C4'-P-C4' energy: -62.874
flat angles P-C4'-P energy: -43.774
tors. eta vs tors. theta energy: -72.413
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -886.479549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.479549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.906870 (E_RNA)
where:
Base-Base interactions energy: -619.107
where: short stacking energy: -257.693
Base-Backbone interact. energy: -0.505
local terms energy: -267.294232
where:
bonds (distance) C4'-P energy: -55.093
bonds (distance) P-C4' energy: -59.164
flat angles C4'-P-C4' energy: -61.159
flat angles P-C4'-P energy: -36.037
tors. eta vs tors. theta energy: -55.841
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -841.056535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.056535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.409575 (E_RNA)
where:
Base-Base interactions energy: -588.504
where: short stacking energy: -226.350
Base-Backbone interact. energy: 2.167
local terms energy: -257.072361
where:
bonds (distance) C4'-P energy: -59.571
bonds (distance) P-C4' energy: -56.489
flat angles C4'-P-C4' energy: -60.555
flat angles P-C4'-P energy: -35.294
tors. eta vs tors. theta energy: -45.163
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: 10, replica: 3
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -818.322312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.322312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.619295 (E_RNA)
where:
Base-Base interactions energy: -579.959
where: short stacking energy: -237.130
Base-Backbone interact. energy: 1.997
local terms energy: -242.657468
where:
bonds (distance) C4'-P energy: -47.825
bonds (distance) P-C4' energy: -53.747
flat angles C4'-P-C4' energy: -57.094
flat angles P-C4'-P energy: -37.805
tors. eta vs tors. theta energy: -46.186
Dist. restrs. and SS energy: 2.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1236.621416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.621416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.258797 (E_RNA)
where:
Base-Base interactions energy: -867.048
where: short stacking energy: -354.689
Base-Backbone interact. energy: -1.278
local terms energy: -368.932324
where:
bonds (distance) C4'-P energy: -57.679
bonds (distance) P-C4' energy: -71.676
flat angles C4'-P-C4' energy: -75.815
flat angles P-C4'-P energy: -58.539
tors. eta vs tors. theta energy: -105.224
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1206.782349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.782349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.674975 (E_RNA)
where:
Base-Base interactions energy: -839.846
where: short stacking energy: -340.791
Base-Backbone interact. energy: -1.251
local terms energy: -366.577284
where:
bonds (distance) C4'-P energy: -61.151
bonds (distance) P-C4' energy: -69.570
flat angles C4'-P-C4' energy: -81.717
flat angles P-C4'-P energy: -55.029
tors. eta vs tors. theta energy: -99.110
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1161.928333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.928333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.391936 (E_RNA)
where:
Base-Base interactions energy: -828.734
where: short stacking energy: -327.018
Base-Backbone interact. energy: -1.347
local terms energy: -332.311500
where:
bonds (distance) C4'-P energy: -59.894
bonds (distance) P-C4' energy: -55.465
flat angles C4'-P-C4' energy: -78.827
flat angles P-C4'-P energy: -45.997
tors. eta vs tors. theta energy: -92.129
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1176.428394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.428394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.480271 (E_RNA)
where:
Base-Base interactions energy: -832.755
where: short stacking energy: -330.778
Base-Backbone interact. energy: -1.869
local terms energy: -343.856307
where:
bonds (distance) C4'-P energy: -55.874
bonds (distance) P-C4' energy: -67.317
flat angles C4'-P-C4' energy: -72.342
flat angles P-C4'-P energy: -51.124
tors. eta vs tors. theta energy: -97.198
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: 6
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -975.320300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.320300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.823389 (E_RNA)
where:
Base-Base interactions energy: -660.460
where: short stacking energy: -277.959
Base-Backbone interact. energy: -0.456
local terms energy: -315.026406
where:
bonds (distance) C4'-P energy: -58.407
bonds (distance) P-C4' energy: -58.893
flat angles C4'-P-C4' energy: -65.541
flat angles P-C4'-P energy: -52.366
tors. eta vs tors. theta energy: -79.820
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -965.404063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.404063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.338161 (E_RNA)
where:
Base-Base interactions energy: -654.336
where: short stacking energy: -278.803
Base-Backbone interact. energy: 0.002
local terms energy: -312.004176
where:
bonds (distance) C4'-P energy: -61.137
bonds (distance) P-C4' energy: -66.922
flat angles C4'-P-C4' energy: -68.724
flat angles P-C4'-P energy: -47.632
tors. eta vs tors. theta energy: -67.588
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -936.184827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.184827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.851698 (E_RNA)
where:
Base-Base interactions energy: -650.844
where: short stacking energy: -281.940
Base-Backbone interact. energy: -0.234
local terms energy: -285.773292
where:
bonds (distance) C4'-P energy: -55.094
bonds (distance) P-C4' energy: -58.063
flat angles C4'-P-C4' energy: -70.651
flat angles P-C4'-P energy: -31.135
tors. eta vs tors. theta energy: -70.830
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -931.525317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.083897 (E_RNA)
where:
Base-Base interactions energy: -638.948
where: short stacking energy: -266.874
Base-Backbone interact. energy: -1.553
local terms energy: -292.583009
where:
bonds (distance) C4'-P energy: -55.470
bonds (distance) P-C4' energy: -59.595
flat angles C4'-P-C4' energy: -51.988
flat angles P-C4'-P energy: -48.184
tors. eta vs tors. theta energy: -77.346
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: 9, replica: 3
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -820.633865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.633865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.223415 (E_RNA)
where:
Base-Base interactions energy: -555.776
where: short stacking energy: -221.005
Base-Backbone interact. energy: -0.434
local terms energy: -266.013421
where:
bonds (distance) C4'-P energy: -52.157
bonds (distance) P-C4' energy: -60.860
flat angles C4'-P-C4' energy: -58.004
flat angles P-C4'-P energy: -42.903
tors. eta vs tors. theta energy: -52.089
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -842.326587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.326587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.146301 (E_RNA)
where:
Base-Base interactions energy: -574.971
where: short stacking energy: -222.230
Base-Backbone interact. energy: 1.983
local terms energy: -273.158293
where:
bonds (distance) C4'-P energy: -57.279
bonds (distance) P-C4' energy: -59.905
flat angles C4'-P-C4' energy: -64.050
flat angles P-C4'-P energy: -33.424
tors. eta vs tors. theta energy: -58.500
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: 1, replica: 7
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1233.765605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.765605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.035214 (E_RNA)
where:
Base-Base interactions energy: -867.801
where: short stacking energy: -352.879
Base-Backbone interact. energy: -0.991
local terms energy: -365.243088
where:
bonds (distance) C4'-P energy: -66.516
bonds (distance) P-C4' energy: -68.998
flat angles C4'-P-C4' energy: -76.204
flat angles P-C4'-P energy: -59.636
tors. eta vs tors. theta energy: -93.889
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1216.870487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.870487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.918142 (E_RNA)
where:
Base-Base interactions energy: -855.770
where: short stacking energy: -357.161
Base-Backbone interact. energy: -0.733
local terms energy: -361.414355
where:
bonds (distance) C4'-P energy: -59.326
bonds (distance) P-C4' energy: -67.564
flat angles C4'-P-C4' energy: -76.984
flat angles P-C4'-P energy: -58.386
tors. eta vs tors. theta energy: -99.155
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1161.937106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.937106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.512124 (E_RNA)
where:
Base-Base interactions energy: -825.816
where: short stacking energy: -334.010
Base-Backbone interact. energy: -0.501
local terms energy: -336.194536
where:
bonds (distance) C4'-P energy: -61.636
bonds (distance) P-C4' energy: -65.201
flat angles C4'-P-C4' energy: -68.696
flat angles P-C4'-P energy: -49.556
tors. eta vs tors. theta energy: -91.107
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1166.099661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.099661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.337432 (E_RNA)
where:
Base-Base interactions energy: -823.428
where: short stacking energy: -320.212
Base-Backbone interact. energy: -1.170
local terms energy: -343.738661
where:
bonds (distance) C4'-P energy: -59.763
bonds (distance) P-C4' energy: -68.862
flat angles C4'-P-C4' energy: -68.846
flat angles P-C4'-P energy: -49.860
tors. eta vs tors. theta energy: -96.408
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: 5, replica: 6
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1005.389813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.389813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.322309 (E_RNA)
where:
Base-Base interactions energy: -685.042
where: short stacking energy: -292.369
Base-Backbone interact. energy: -1.540
local terms energy: -319.740804
where:
bonds (distance) C4'-P energy: -71.968
bonds (distance) P-C4' energy: -61.701
flat angles C4'-P-C4' energy: -74.406
flat angles P-C4'-P energy: -43.282
tors. eta vs tors. theta energy: -68.383
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -950.815988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.815988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.134980 (E_RNA)
where:
Base-Base interactions energy: -649.264
where: short stacking energy: -263.833
Base-Backbone interact. energy: -1.235
local terms energy: -300.636229
where:
bonds (distance) C4'-P energy: -48.053
bonds (distance) P-C4' energy: -66.150
flat angles C4'-P-C4' energy: -66.528
flat angles P-C4'-P energy: -45.007
tors. eta vs tors. theta energy: -74.898
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -970.861513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.861513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.852221 (E_RNA)
where:
Base-Base interactions energy: -684.482
where: short stacking energy: -297.314
Base-Backbone interact. energy: 1.749
local terms energy: -289.119021
where:
bonds (distance) C4'-P energy: -38.568
bonds (distance) P-C4' energy: -59.702
flat angles C4'-P-C4' energy: -74.014
flat angles P-C4'-P energy: -41.137
tors. eta vs tors. theta energy: -75.699
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -919.687083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.687083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.042986 (E_RNA)
where:
Base-Base interactions energy: -635.469
where: short stacking energy: -281.790
Base-Backbone interact. energy: -1.490
local terms energy: -284.084216
where:
bonds (distance) C4'-P energy: -47.024
bonds (distance) P-C4' energy: -60.750
flat angles C4'-P-C4' energy: -63.735
flat angles P-C4'-P energy: -40.521
tors. eta vs tors. theta energy: -72.054
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: 9, replica: 3
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -810.493064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.493064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.542921 (E_RNA)
where:
Base-Base interactions energy: -565.780
where: short stacking energy: -223.089
Base-Backbone interact. energy: -1.481
local terms energy: -245.281757
where:
bonds (distance) C4'-P energy: -45.845
bonds (distance) P-C4' energy: -37.268
flat angles C4'-P-C4' energy: -64.350
flat angles P-C4'-P energy: -43.607
tors. eta vs tors. theta energy: -54.212
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: 10, replica: 5
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -832.967666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.967666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.692135 (E_RNA)
where:
Base-Base interactions energy: -572.287
where: short stacking energy: -227.829
Base-Backbone interact. energy: -2.372
local terms energy: -263.033053
where:
bonds (distance) C4'-P energy: -58.146
bonds (distance) P-C4' energy: -63.448
flat angles C4'-P-C4' energy: -55.816
flat angles P-C4'-P energy: -38.570
tors. eta vs tors. theta energy: -47.053
Dist. restrs. and SS energy: 4.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1253.371145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.371145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.985626 (E_RNA)
where:
Base-Base interactions energy: -886.959
where: short stacking energy: -360.069
Base-Backbone interact. energy: -1.095
local terms energy: -365.931155
where:
bonds (distance) C4'-P energy: -65.604
bonds (distance) P-C4' energy: -65.117
flat angles C4'-P-C4' energy: -76.609
flat angles P-C4'-P energy: -55.094
tors. eta vs tors. theta energy: -103.508
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1202.997662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.997662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.757509 (E_RNA)
where:
Base-Base interactions energy: -841.954
where: short stacking energy: -352.294
Base-Backbone interact. energy: -0.174
local terms energy: -361.628891
where:
bonds (distance) C4'-P energy: -58.573
bonds (distance) P-C4' energy: -71.049
flat angles C4'-P-C4' energy: -79.543
flat angles P-C4'-P energy: -53.260
tors. eta vs tors. theta energy: -99.204
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: 3, replica: 4
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1175.814798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.814798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.548408 (E_RNA)
where:
Base-Base interactions energy: -828.964
where: short stacking energy: -334.338
Base-Backbone interact. energy: 3.626
local terms energy: -351.210231
where:
bonds (distance) C4'-P energy: -62.056
bonds (distance) P-C4' energy: -65.725
flat angles C4'-P-C4' energy: -74.105
flat angles P-C4'-P energy: -56.635
tors. eta vs tors. theta energy: -92.690
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1156.525361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.525361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.049943 (E_RNA)
where:
Base-Base interactions energy: -830.543
where: short stacking energy: -344.753
Base-Backbone interact. energy: -1.495
local terms energy: -327.011750
where:
bonds (distance) C4'-P energy: -55.975
bonds (distance) P-C4' energy: -53.818
flat angles C4'-P-C4' energy: -69.755
flat angles P-C4'-P energy: -50.005
tors. eta vs tors. theta energy: -97.460
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: 5, replica: 6
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -964.368420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.368420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.915509 (E_RNA)
where:
Base-Base interactions energy: -647.316
where: short stacking energy: -258.492
Base-Backbone interact. energy: -1.876
local terms energy: -315.724229
where:
bonds (distance) C4'-P energy: -70.017
bonds (distance) P-C4' energy: -62.964
flat angles C4'-P-C4' energy: -68.176
flat angles P-C4'-P energy: -38.968
tors. eta vs tors. theta energy: -75.600
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -960.200253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.200253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.596716 (E_RNA)
where:
Base-Base interactions energy: -685.479
where: short stacking energy: -268.925
Base-Backbone interact. energy: -2.005
local terms energy: -273.112843
where:
bonds (distance) C4'-P energy: -58.245
bonds (distance) P-C4' energy: -56.095
flat angles C4'-P-C4' energy: -55.545
flat angles P-C4'-P energy: -38.326
tors. eta vs tors. theta energy: -64.902
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -940.836976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.836976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.134104 (E_RNA)
where:
Base-Base interactions energy: -656.649
where: short stacking energy: -262.938
Base-Backbone interact. energy: -0.905
local terms energy: -284.626124
where:
bonds (distance) C4'-P energy: -57.738
bonds (distance) P-C4' energy: -65.903
flat angles C4'-P-C4' energy: -50.862
flat angles P-C4'-P energy: -40.515
tors. eta vs tors. theta energy: -69.608
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -893.450933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.450933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.721161 (E_RNA)
where:
Base-Base interactions energy: -593.909
where: short stacking energy: -263.085
Base-Backbone interact. energy: -0.290
local terms energy: -299.522105
where:
bonds (distance) C4'-P energy: -56.519
bonds (distance) P-C4' energy: -57.770
flat angles C4'-P-C4' energy: -64.705
flat angles P-C4'-P energy: -48.145
tors. eta vs tors. theta energy: -72.384
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -824.887316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.887316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.304636 (E_RNA)
where:
Base-Base interactions energy: -567.662
where: short stacking energy: -224.215
Base-Backbone interact. energy: 1.165
local terms energy: -259.807805
where:
bonds (distance) C4'-P energy: -48.296
bonds (distance) P-C4' energy: -63.163
flat angles C4'-P-C4' energy: -57.230
flat angles P-C4'-P energy: -43.592
tors. eta vs tors. theta energy: -47.526
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -820.604967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.604967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.901887 (E_RNA)
where:
Base-Base interactions energy: -592.699
where: short stacking energy: -232.216
Base-Backbone interact. energy: -1.536
local terms energy: -233.667273
where:
bonds (distance) C4'-P energy: -35.803
bonds (distance) P-C4' energy: -54.922
flat angles C4'-P-C4' energy: -55.825
flat angles P-C4'-P energy: -38.646
tors. eta vs tors. theta energy: -48.472
Dist. restrs. and SS energy: 7.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1247.073358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.073358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.626630 (E_RNA)
where:
Base-Base interactions energy: -867.304
where: short stacking energy: -356.464
Base-Backbone interact. energy: -2.497
local terms energy: -377.825454
where:
bonds (distance) C4'-P energy: -68.583
bonds (distance) P-C4' energy: -71.761
flat angles C4'-P-C4' energy: -72.350
flat angles P-C4'-P energy: -61.930
tors. eta vs tors. theta energy: -103.200
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1206.674492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.674492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.009857 (E_RNA)
where:
Base-Base interactions energy: -850.964
where: short stacking energy: -341.178
Base-Backbone interact. energy: 0.556
local terms energy: -356.601770
where:
bonds (distance) C4'-P energy: -63.433
bonds (distance) P-C4' energy: -75.304
flat angles C4'-P-C4' energy: -73.793
flat angles P-C4'-P energy: -49.749
tors. eta vs tors. theta energy: -94.322
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1188.834991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.834991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.244681 (E_RNA)
where:
Base-Base interactions energy: -840.742
where: short stacking energy: -357.703
Base-Backbone interact. energy: -0.525
local terms energy: -347.977438
where:
bonds (distance) C4'-P energy: -61.109
bonds (distance) P-C4' energy: -63.058
flat angles C4'-P-C4' energy: -68.811
flat angles P-C4'-P energy: -52.173
tors. eta vs tors. theta energy: -102.826
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1152.040767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.040767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.871572 (E_RNA)
where:
Base-Base interactions energy: -815.303
where: short stacking energy: -348.053
Base-Backbone interact. energy: -0.922
local terms energy: -337.231736
where:
bonds (distance) C4'-P energy: -55.875
bonds (distance) P-C4' energy: -62.975
flat angles C4'-P-C4' energy: -73.182
flat angles P-C4'-P energy: -44.998
tors. eta vs tors. theta energy: -100.201
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1019.174897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.174897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.796355 (E_RNA)
where:
Base-Base interactions energy: -705.927
where: short stacking energy: -302.986
Base-Backbone interact. energy: -2.652
local terms energy: -311.217373
where:
bonds (distance) C4'-P energy: -57.677
bonds (distance) P-C4' energy: -62.915
flat angles C4'-P-C4' energy: -67.260
flat angles P-C4'-P energy: -48.539
tors. eta vs tors. theta energy: -74.826
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -969.790253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.790253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.978741 (E_RNA)
where:
Base-Base interactions energy: -673.150
where: short stacking energy: -280.603
Base-Backbone interact. energy: -0.771
local terms energy: -298.057620
where:
bonds (distance) C4'-P energy: -52.858
bonds (distance) P-C4' energy: -57.802
flat angles C4'-P-C4' energy: -66.221
flat angles P-C4'-P energy: -44.712
tors. eta vs tors. theta energy: -76.464
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: 7, replica: 8
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -937.189722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.189722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.029447 (E_RNA)
where:
Base-Base interactions energy: -644.983
where: short stacking energy: -267.423
Base-Backbone interact. energy: -0.823
local terms energy: -292.223050
where:
bonds (distance) C4'-P energy: -59.170
bonds (distance) P-C4' energy: -60.558
flat angles C4'-P-C4' energy: -66.337
flat angles P-C4'-P energy: -43.906
tors. eta vs tors. theta energy: -62.252
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -934.959468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.959468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.983707 (E_RNA)
where:
Base-Base interactions energy: -634.464
where: short stacking energy: -266.206
Base-Backbone interact. energy: -0.785
local terms energy: -300.735523
where:
bonds (distance) C4'-P energy: -55.518
bonds (distance) P-C4' energy: -72.947
flat angles C4'-P-C4' energy: -60.673
flat angles P-C4'-P energy: -38.351
tors. eta vs tors. theta energy: -73.247
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -785.434058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.434058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.039434 (E_RNA)
where:
Base-Base interactions energy: -540.274
where: short stacking energy: -216.617
Base-Backbone interact. energy: -1.399
local terms energy: -246.366659
where:
bonds (distance) C4'-P energy: -50.141
bonds (distance) P-C4' energy: -49.058
flat angles C4'-P-C4' energy: -68.802
flat angles P-C4'-P energy: -35.648
tors. eta vs tors. theta energy: -42.719
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -828.831114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.831114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.078012 (E_RNA)
where:
Base-Base interactions energy: -586.366
where: short stacking energy: -251.006
Base-Backbone interact. energy: -0.235
local terms energy: -249.477128
where:
bonds (distance) C4'-P energy: -46.201
bonds (distance) P-C4' energy: -49.485
flat angles C4'-P-C4' energy: -57.917
flat angles P-C4'-P energy: -27.155
tors. eta vs tors. theta energy: -68.719
Dist. restrs. and SS energy: 7.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1224.551597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.551597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.817438 (E_RNA)
where:
Base-Base interactions energy: -855.452
where: short stacking energy: -363.677
Base-Backbone interact. energy: -0.244
local terms energy: -369.121470
where:
bonds (distance) C4'-P energy: -72.832
bonds (distance) P-C4' energy: -61.788
flat angles C4'-P-C4' energy: -76.973
flat angles P-C4'-P energy: -55.554
tors. eta vs tors. theta energy: -101.975
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1201.843256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.843256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.161907 (E_RNA)
where:
Base-Base interactions energy: -851.637
where: short stacking energy: -347.761
Base-Backbone interact. energy: -2.083
local terms energy: -349.441305
where:
bonds (distance) C4'-P energy: -63.540
bonds (distance) P-C4' energy: -67.965
flat angles C4'-P-C4' energy: -71.145
flat angles P-C4'-P energy: -51.941
tors. eta vs tors. theta energy: -94.851
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: 3, replica: 4
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1178.284848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.284848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.902039 (E_RNA)
where:
Base-Base interactions energy: -817.173
where: short stacking energy: -341.421
Base-Backbone interact. energy: -0.237
local terms energy: -361.491682
where:
bonds (distance) C4'-P energy: -72.866
bonds (distance) P-C4' energy: -74.128
flat angles C4'-P-C4' energy: -72.558
flat angles P-C4'-P energy: -50.526
tors. eta vs tors. theta energy: -91.414
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -1160.061131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.061131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.710045 (E_RNA)
where:
Base-Base interactions energy: -825.900
where: short stacking energy: -332.022
Base-Backbone interact. energy: -0.188
local terms energy: -334.621517
where:
bonds (distance) C4'-P energy: -61.501
bonds (distance) P-C4' energy: -54.978
flat angles C4'-P-C4' energy: -72.454
flat angles P-C4'-P energy: -54.889
tors. eta vs tors. theta energy: -90.800
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1005.074824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.074824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.008480 (E_RNA)
where:
Base-Base interactions energy: -703.566
where: short stacking energy: -279.526
Base-Backbone interact. energy: 3.206
local terms energy: -307.648595
where:
bonds (distance) C4'-P energy: -68.174
bonds (distance) P-C4' energy: -48.044
flat angles C4'-P-C4' energy: -65.164
flat angles P-C4'-P energy: -52.833
tors. eta vs tors. theta energy: -73.434
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: 6, replica: 6
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -979.562349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.562349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.058202 (E_RNA)
where:
Base-Base interactions energy: -695.022
where: short stacking energy: -287.855
Base-Backbone interact. energy: -0.843
local terms energy: -286.193476
where:
bonds (distance) C4'-P energy: -49.232
bonds (distance) P-C4' energy: -42.628
flat angles C4'-P-C4' energy: -71.919
flat angles P-C4'-P energy: -42.031
tors. eta vs tors. theta energy: -80.383
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: 7, replica: 2
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -929.494640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.494640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.982307 (E_RNA)
where:
Base-Base interactions energy: -645.103
where: short stacking energy: -250.864
Base-Backbone interact. energy: -2.102
local terms energy: -282.777561
where:
bonds (distance) C4'-P energy: -61.841
bonds (distance) P-C4' energy: -53.583
flat angles C4'-P-C4' energy: -62.365
flat angles P-C4'-P energy: -46.289
tors. eta vs tors. theta energy: -58.700
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -895.890439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.890439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.658343 (E_RNA)
where:
Base-Base interactions energy: -618.531
where: short stacking energy: -249.972
Base-Backbone interact. energy: -0.474
local terms energy: -280.653543
where:
bonds (distance) C4'-P energy: -57.758
bonds (distance) P-C4' energy: -61.371
flat angles C4'-P-C4' energy: -63.405
flat angles P-C4'-P energy: -38.056
tors. eta vs tors. theta energy: -60.063
Dist. restrs. and SS energy: 3.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -826.086500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.086500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.602283 (E_RNA)
where:
Base-Base interactions energy: -575.864
where: short stacking energy: -236.386
Base-Backbone interact. energy: 2.860
local terms energy: -255.598490
where:
bonds (distance) C4'-P energy: -52.049
bonds (distance) P-C4' energy: -50.684
flat angles C4'-P-C4' energy: -54.282
flat angles P-C4'-P energy: -50.576
tors. eta vs tors. theta energy: -48.008
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: 10, replica: 5
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -778.944592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.944592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.869262 (E_RNA)
where:
Base-Base interactions energy: -535.619
where: short stacking energy: -229.762
Base-Backbone interact. energy: 3.701
local terms energy: -256.011062
where:
bonds (distance) C4'-P energy: -42.448
bonds (distance) P-C4' energy: -64.397
flat angles C4'-P-C4' energy: -58.177
flat angles P-C4'-P energy: -38.254
tors. eta vs tors. theta energy: -52.735
Dist. restrs. and SS energy: 5.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1237.189728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.189728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.468407 (E_RNA)
where:
Base-Base interactions energy: -878.296
where: short stacking energy: -370.422
Base-Backbone interact. energy: 2.270
local terms energy: -361.442461
where:
bonds (distance) C4'-P energy: -72.347
bonds (distance) P-C4' energy: -64.670
flat angles C4'-P-C4' energy: -69.146
flat angles P-C4'-P energy: -55.370
tors. eta vs tors. theta energy: -99.910
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1215.499632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.499632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.977075 (E_RNA)
where:
Base-Base interactions energy: -867.167
where: short stacking energy: -341.743
Base-Backbone interact. energy: -1.673
local terms energy: -347.136617
where:
bonds (distance) C4'-P energy: -70.007
bonds (distance) P-C4' energy: -60.234
flat angles C4'-P-C4' energy: -69.062
flat angles P-C4'-P energy: -58.622
tors. eta vs tors. theta energy: -89.212
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1156.508527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.508527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.813038 (E_RNA)
where:
Base-Base interactions energy: -823.924
where: short stacking energy: -319.184
Base-Backbone interact. energy: -0.829
local terms energy: -332.059815
where:
bonds (distance) C4'-P energy: -58.014
bonds (distance) P-C4' energy: -64.196
flat angles C4'-P-C4' energy: -72.062
flat angles P-C4'-P energy: -49.600
tors. eta vs tors. theta energy: -88.187
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1175.457026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.457026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.058316 (E_RNA)
where:
Base-Base interactions energy: -832.486
where: short stacking energy: -333.608
Base-Backbone interact. energy: 0.553
local terms energy: -344.125115
where:
bonds (distance) C4'-P energy: -66.609
bonds (distance) P-C4' energy: -64.224
flat angles C4'-P-C4' energy: -65.237
flat angles P-C4'-P energy: -51.032
tors. eta vs tors. theta energy: -97.022
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -994.330427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.330427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.118307 (E_RNA)
where:
Base-Base interactions energy: -689.270
where: short stacking energy: -286.374
Base-Backbone interact. energy: -0.942
local terms energy: -306.905688
where:
bonds (distance) C4'-P energy: -59.975
bonds (distance) P-C4' energy: -67.760
flat angles C4'-P-C4' energy: -63.321
flat angles P-C4'-P energy: -44.459
tors. eta vs tors. theta energy: -71.391
Dist. restrs. and SS energy: 2.788 (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: 2
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -957.826308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.826308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.239815 (E_RNA)
where:
Base-Base interactions energy: -658.237
where: short stacking energy: -286.247
Base-Backbone interact. energy: 0.108
local terms energy: -300.110923
where:
bonds (distance) C4'-P energy: -58.418
bonds (distance) P-C4' energy: -54.477
flat angles C4'-P-C4' energy: -70.943
flat angles P-C4'-P energy: -42.862
tors. eta vs tors. theta energy: -73.411
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -974.216745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.216745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.115191 (E_RNA)
where:
Base-Base interactions energy: -664.428
where: short stacking energy: -246.324
Base-Backbone interact. energy: -1.250
local terms energy: -309.437409
where:
bonds (distance) C4'-P energy: -74.059
bonds (distance) P-C4' energy: -58.790
flat angles C4'-P-C4' energy: -62.909
flat angles P-C4'-P energy: -46.634
tors. eta vs tors. theta energy: -67.045
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -903.903377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.903377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.840097 (E_RNA)
where:
Base-Base interactions energy: -620.506
where: short stacking energy: -258.490
Base-Backbone interact. energy: -0.746
local terms energy: -283.587718
where:
bonds (distance) C4'-P energy: -60.241
bonds (distance) P-C4' energy: -49.927
flat angles C4'-P-C4' energy: -68.178
flat angles P-C4'-P energy: -37.423
tors. eta vs tors. theta energy: -67.819
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -803.837763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.837763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.627351 (E_RNA)
where:
Base-Base interactions energy: -554.922
where: short stacking energy: -220.845
Base-Backbone interact. energy: 2.291
local terms energy: -252.996879
where:
bonds (distance) C4'-P energy: -58.872
bonds (distance) P-C4' energy: -57.752
flat angles C4'-P-C4' energy: -58.831
flat angles P-C4'-P energy: -33.980
tors. eta vs tors. theta energy: -43.562
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: 10, replica: 5
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -816.484176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.484176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.547159 (E_RNA)
where:
Base-Base interactions energy: -575.546
where: short stacking energy: -237.426
Base-Backbone interact. energy: 2.636
local terms energy: -245.636886
where:
bonds (distance) C4'-P energy: -51.456
bonds (distance) P-C4' energy: -54.588
flat angles C4'-P-C4' energy: -49.995
flat angles P-C4'-P energy: -41.106
tors. eta vs tors. theta energy: -48.492
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: 1, replica: 9
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1249.693255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.693255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.102455 (E_RNA)
where:
Base-Base interactions energy: -880.339
where: short stacking energy: -356.513
Base-Backbone interact. energy: -2.440
local terms energy: -367.323410
where:
bonds (distance) C4'-P energy: -65.432
bonds (distance) P-C4' energy: -62.600
flat angles C4'-P-C4' energy: -77.444
flat angles P-C4'-P energy: -61.065
tors. eta vs tors. theta energy: -100.782
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1194.147093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.147093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.572419 (E_RNA)
where:
Base-Base interactions energy: -843.151
where: short stacking energy: -342.670
Base-Backbone interact. energy: -0.282
local terms energy: -351.139556
where:
bonds (distance) C4'-P energy: -51.588
bonds (distance) P-C4' energy: -72.644
flat angles C4'-P-C4' energy: -77.652
flat angles P-C4'-P energy: -58.141
tors. eta vs tors. theta energy: -91.115
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1168.538226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.538226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.826162 (E_RNA)
where:
Base-Base interactions energy: -822.315
where: short stacking energy: -344.259
Base-Backbone interact. energy: -1.651
local terms energy: -345.255938
where:
bonds (distance) C4'-P energy: -65.817
bonds (distance) P-C4' energy: -60.230
flat angles C4'-P-C4' energy: -75.866
flat angles P-C4'-P energy: -48.575
tors. eta vs tors. theta energy: -94.768
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1143.403739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.403739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.871634 (E_RNA)
where:
Base-Base interactions energy: -797.932
where: short stacking energy: -319.237
Base-Backbone interact. energy: -0.963
local terms energy: -344.977031
where:
bonds (distance) C4'-P energy: -62.492
bonds (distance) P-C4' energy: -59.603
flat angles C4'-P-C4' energy: -76.073
flat angles P-C4'-P energy: -55.563
tors. eta vs tors. theta energy: -91.247
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1024.771607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.771607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.117700 (E_RNA)
where:
Base-Base interactions energy: -695.297
where: short stacking energy: -311.810
Base-Backbone interact. energy: -0.300
local terms energy: -330.520146
where:
bonds (distance) C4'-P energy: -64.076
bonds (distance) P-C4' energy: -56.666
flat angles C4'-P-C4' energy: -70.738
flat angles P-C4'-P energy: -50.583
tors. eta vs tors. theta energy: -88.458
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: 6, replica: 2
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -964.742373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.742373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.232085 (E_RNA)
where:
Base-Base interactions energy: -657.191
where: short stacking energy: -270.643
Base-Backbone interact. energy: 1.942
local terms energy: -309.983609
where:
bonds (distance) C4'-P energy: -50.873
bonds (distance) P-C4' energy: -67.709
flat angles C4'-P-C4' energy: -66.808
flat angles P-C4'-P energy: -55.415
tors. eta vs tors. theta energy: -69.179
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -936.986942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.986942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.864266 (E_RNA)
where:
Base-Base interactions energy: -637.951
where: short stacking energy: -276.812
Base-Backbone interact. energy: -0.033
local terms energy: -301.035612
where:
bonds (distance) C4'-P energy: -51.328
bonds (distance) P-C4' energy: -59.612
flat angles C4'-P-C4' energy: -60.899
flat angles P-C4'-P energy: -47.598
tors. eta vs tors. theta energy: -81.599
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -875.052423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.052423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.383202 (E_RNA)
where:
Base-Base interactions energy: -603.321
where: short stacking energy: -249.009
Base-Backbone interact. energy: 0.013
local terms energy: -274.075737
where:
bonds (distance) C4'-P energy: -51.798
bonds (distance) P-C4' energy: -67.702
flat angles C4'-P-C4' energy: -55.877
flat angles P-C4'-P energy: -33.580
tors. eta vs tors. theta energy: -65.119
Dist. restrs. and SS energy: 2.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -798.999451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.999451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.320405 (E_RNA)
where:
Base-Base interactions energy: -555.114
where: short stacking energy: -223.832
Base-Backbone interact. energy: -1.114
local terms energy: -244.092936
where:
bonds (distance) C4'-P energy: -50.214
bonds (distance) P-C4' energy: -59.325
flat angles C4'-P-C4' energy: -50.313
flat angles P-C4'-P energy: -34.094
tors. eta vs tors. theta energy: -50.146
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -796.079032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.079032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.739618 (E_RNA)
where:
Base-Base interactions energy: -532.915
where: short stacking energy: -228.738
Base-Backbone interact. energy: -0.814
local terms energy: -265.372892
where:
bonds (distance) C4'-P energy: -55.461
bonds (distance) P-C4' energy: -68.789
flat angles C4'-P-C4' energy: -67.371
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -49.020
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1227.023950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.023950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.689602 (E_RNA)
where:
Base-Base interactions energy: -879.623
where: short stacking energy: -370.947
Base-Backbone interact. energy: -1.353
local terms energy: -346.714211
where:
bonds (distance) C4'-P energy: -60.055
bonds (distance) P-C4' energy: -64.867
flat angles C4'-P-C4' energy: -72.127
flat angles P-C4'-P energy: -50.894
tors. eta vs tors. theta energy: -98.772
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1240.009411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.009411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.246899 (E_RNA)
where:
Base-Base interactions energy: -879.521
where: short stacking energy: -346.724
Base-Backbone interact. energy: -1.185
local terms energy: -359.540617
where:
bonds (distance) C4'-P energy: -69.828
bonds (distance) P-C4' energy: -60.380
flat angles C4'-P-C4' energy: -76.753
flat angles P-C4'-P energy: -52.693
tors. eta vs tors. theta energy: -99.886
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1157.342201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.342201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.739187 (E_RNA)
where:
Base-Base interactions energy: -816.620
where: short stacking energy: -334.641
Base-Backbone interact. energy: -0.046
local terms energy: -341.072929
where:
bonds (distance) C4'-P energy: -60.807
bonds (distance) P-C4' energy: -60.746
flat angles C4'-P-C4' energy: -76.645
flat angles P-C4'-P energy: -49.174
tors. eta vs tors. theta energy: -93.700
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1127.638751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.638751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.600794 (E_RNA)
where:
Base-Base interactions energy: -796.358
where: short stacking energy: -336.143
Base-Backbone interact. energy: -1.158
local terms energy: -331.084945
where:
bonds (distance) C4'-P energy: -58.570
bonds (distance) P-C4' energy: -59.721
flat angles C4'-P-C4' energy: -70.861
flat angles P-C4'-P energy: -51.709
tors. eta vs tors. theta energy: -90.224
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -1047.064074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.064074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.249114 (E_RNA)
where:
Base-Base interactions energy: -725.172
where: short stacking energy: -301.974
Base-Backbone interact. energy: -1.468
local terms energy: -321.609378
where:
bonds (distance) C4'-P energy: -59.817
bonds (distance) P-C4' energy: -58.461
flat angles C4'-P-C4' energy: -69.795
flat angles P-C4'-P energy: -43.200
tors. eta vs tors. theta energy: -90.335
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -985.051834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.051834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.066442 (E_RNA)
where:
Base-Base interactions energy: -674.311
where: short stacking energy: -301.253
Base-Backbone interact. energy: -0.423
local terms energy: -311.332456
where:
bonds (distance) C4'-P energy: -63.239
bonds (distance) P-C4' energy: -54.749
flat angles C4'-P-C4' energy: -74.391
flat angles P-C4'-P energy: -46.809
tors. eta vs tors. theta energy: -72.145
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -910.063961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.063961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.712621 (E_RNA)
where:
Base-Base interactions energy: -636.377
where: short stacking energy: -251.693
Base-Backbone interact. energy: 1.036
local terms energy: -275.372198
where:
bonds (distance) C4'-P energy: -51.070
bonds (distance) P-C4' energy: -61.962
flat angles C4'-P-C4' energy: -50.087
flat angles P-C4'-P energy: -46.655
tors. eta vs tors. theta energy: -65.598
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -895.151154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.151154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.613319 (E_RNA)
where:
Base-Base interactions energy: -623.999
where: short stacking energy: -262.196
Base-Backbone interact. energy: -1.369
local terms energy: -271.245319
where:
bonds (distance) C4'-P energy: -54.573
bonds (distance) P-C4' energy: -49.197
flat angles C4'-P-C4' energy: -60.550
flat angles P-C4'-P energy: -44.256
tors. eta vs tors. theta energy: -62.670
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -812.264435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.264435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.672918 (E_RNA)
where:
Base-Base interactions energy: -556.748
where: short stacking energy: -232.363
Base-Backbone interact. energy: -1.003
local terms energy: -257.922124
where:
bonds (distance) C4'-P energy: -50.057
bonds (distance) P-C4' energy: -51.256
flat angles C4'-P-C4' energy: -62.324
flat angles P-C4'-P energy: -46.059
tors. eta vs tors. theta energy: -48.227
Dist. restrs. and SS energy: 3.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -790.996185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.996185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.456781 (E_RNA)
where:
Base-Base interactions energy: -559.850
where: short stacking energy: -230.056
Base-Backbone interact. energy: -1.680
local terms energy: -236.003932
where:
bonds (distance) C4'-P energy: -31.474
bonds (distance) P-C4' energy: -57.392
flat angles C4'-P-C4' energy: -66.119
flat angles P-C4'-P energy: -31.946
tors. eta vs tors. theta energy: -49.073
Dist. restrs. and SS energy: 6.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1269.361048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.361048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.813450 (E_RNA)
where:
Base-Base interactions energy: -885.815
where: short stacking energy: -358.551
Base-Backbone interact. energy: -1.158
local terms energy: -382.840954
where:
bonds (distance) C4'-P energy: -73.108
bonds (distance) P-C4' energy: -74.894
flat angles C4'-P-C4' energy: -71.175
flat angles P-C4'-P energy: -55.610
tors. eta vs tors. theta energy: -108.054
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1199.091600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.091600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.797547 (E_RNA)
where:
Base-Base interactions energy: -846.133
where: short stacking energy: -341.201
Base-Backbone interact. energy: 5.172
local terms energy: -358.836817
where:
bonds (distance) C4'-P energy: -61.079
bonds (distance) P-C4' energy: -72.761
flat angles C4'-P-C4' energy: -75.585
flat angles P-C4'-P energy: -53.647
tors. eta vs tors. theta energy: -95.765
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1157.716580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.716580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.481053 (E_RNA)
where:
Base-Base interactions energy: -809.509
where: short stacking energy: -321.965
Base-Backbone interact. energy: -1.132
local terms energy: -347.839847
where:
bonds (distance) C4'-P energy: -62.085
bonds (distance) P-C4' energy: -67.224
flat angles C4'-P-C4' energy: -76.424
flat angles P-C4'-P energy: -57.810
tors. eta vs tors. theta energy: -84.296
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -1125.340272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.340272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.934645 (E_RNA)
where:
Base-Base interactions energy: -800.789
where: short stacking energy: -326.725
Base-Backbone interact. energy: -0.264
local terms energy: -324.881059
where:
bonds (distance) C4'-P energy: -56.454
bonds (distance) P-C4' energy: -74.204
flat angles C4'-P-C4' energy: -60.404
flat angles P-C4'-P energy: -46.325
tors. eta vs tors. theta energy: -87.494
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1014.659687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.659687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.383949 (E_RNA)
where:
Base-Base interactions energy: -705.469
where: short stacking energy: -296.340
Base-Backbone interact. energy: 2.349
local terms energy: -312.264661
where:
bonds (distance) C4'-P energy: -51.397
bonds (distance) P-C4' energy: -56.502
flat angles C4'-P-C4' energy: -72.176
flat angles P-C4'-P energy: -53.497
tors. eta vs tors. theta energy: -78.693
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -1009.077482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.077482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.501442 (E_RNA)
where:
Base-Base interactions energy: -698.925
where: short stacking energy: -299.042
Base-Backbone interact. energy: 1.156
local terms energy: -311.732081
where:
bonds (distance) C4'-P energy: -59.532
bonds (distance) P-C4' energy: -64.644
flat angles C4'-P-C4' energy: -65.804
flat angles P-C4'-P energy: -42.041
tors. eta vs tors. theta energy: -79.710
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -945.053075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.053075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.353624 (E_RNA)
where:
Base-Base interactions energy: -652.653
where: short stacking energy: -270.308
Base-Backbone interact. energy: -0.294
local terms energy: -292.406672
where:
bonds (distance) C4'-P energy: -60.860
bonds (distance) P-C4' energy: -69.048
flat angles C4'-P-C4' energy: -48.102
flat angles P-C4'-P energy: -46.588
tors. eta vs tors. theta energy: -67.809
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -901.677054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.677054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.621846 (E_RNA)
where:
Base-Base interactions energy: -617.328
where: short stacking energy: -253.780
Base-Backbone interact. energy: 1.650
local terms energy: -287.422133
where:
bonds (distance) C4'-P energy: -49.895
bonds (distance) P-C4' energy: -67.851
flat angles C4'-P-C4' energy: -70.240
flat angles P-C4'-P energy: -41.877
tors. eta vs tors. theta energy: -57.559
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -813.490799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.490799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.018418 (E_RNA)
where:
Base-Base interactions energy: -572.996
where: short stacking energy: -234.503
Base-Backbone interact. energy: -0.788
local terms energy: -241.234597
where:
bonds (distance) C4'-P energy: -53.227
bonds (distance) P-C4' energy: -40.720
flat angles C4'-P-C4' energy: -59.410
flat angles P-C4'-P energy: -43.081
tors. eta vs tors. theta energy: -44.797
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -784.268638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.268638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.466065 (E_RNA)
where:
Base-Base interactions energy: -542.389
where: short stacking energy: -221.341
Base-Backbone interact. energy: 1.539
local terms energy: -250.616320
where:
bonds (distance) C4'-P energy: -60.170
bonds (distance) P-C4' energy: -51.018
flat angles C4'-P-C4' energy: -52.141
flat angles P-C4'-P energy: -38.738
tors. eta vs tors. theta energy: -48.549
Dist. restrs. and SS energy: 7.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1259.063864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.063864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.586659 (E_RNA)
where:
Base-Base interactions energy: -885.412
where: short stacking energy: -366.911
Base-Backbone interact. energy: -0.842
local terms energy: -373.332241
where:
bonds (distance) C4'-P energy: -64.847
bonds (distance) P-C4' energy: -72.810
flat angles C4'-P-C4' energy: -77.759
flat angles P-C4'-P energy: -53.273
tors. eta vs tors. theta energy: -104.644
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1196.410284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.410284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.755046 (E_RNA)
where:
Base-Base interactions energy: -862.534
where: short stacking energy: -352.240
Base-Backbone interact. energy: 3.171
local terms energy: -337.392138
where:
bonds (distance) C4'-P energy: -62.059
bonds (distance) P-C4' energy: -62.084
flat angles C4'-P-C4' energy: -71.855
flat angles P-C4'-P energy: -47.285
tors. eta vs tors. theta energy: -94.110
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1185.636641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.636641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.882266 (E_RNA)
where:
Base-Base interactions energy: -825.470
where: short stacking energy: -322.820
Base-Backbone interact. energy: -1.991
local terms energy: -358.421092
where:
bonds (distance) C4'-P energy: -66.043
bonds (distance) P-C4' energy: -69.544
flat angles C4'-P-C4' energy: -70.622
flat angles P-C4'-P energy: -56.132
tors. eta vs tors. theta energy: -96.081
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1135.062954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.062954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.093322 (E_RNA)
where:
Base-Base interactions energy: -807.076
where: short stacking energy: -328.416
Base-Backbone interact. energy: -1.575
local terms energy: -327.442564
where:
bonds (distance) C4'-P energy: -65.599
bonds (distance) P-C4' energy: -57.593
flat angles C4'-P-C4' energy: -65.838
flat angles P-C4'-P energy: -51.671
tors. eta vs tors. theta energy: -86.741
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -995.758110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.758110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.376852 (E_RNA)
where:
Base-Base interactions energy: -697.156
where: short stacking energy: -296.804
Base-Backbone interact. energy: -1.537
local terms energy: -297.683020
where:
bonds (distance) C4'-P energy: -56.686
bonds (distance) P-C4' energy: -54.982
flat angles C4'-P-C4' energy: -64.008
flat angles P-C4'-P energy: -46.919
tors. eta vs tors. theta energy: -75.087
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -953.722710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.722710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.557144 (E_RNA)
where:
Base-Base interactions energy: -646.947
where: short stacking energy: -279.245
Base-Backbone interact. energy: -0.816
local terms energy: -306.793474
where:
bonds (distance) C4'-P energy: -57.666
bonds (distance) P-C4' energy: -52.170
flat angles C4'-P-C4' energy: -77.443
flat angles P-C4'-P energy: -49.085
tors. eta vs tors. theta energy: -70.430
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -1001.161160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.161160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.421383 (E_RNA)
where:
Base-Base interactions energy: -670.832
where: short stacking energy: -300.768
Base-Backbone interact. energy: -1.513
local terms energy: -332.076696
where:
bonds (distance) C4'-P energy: -54.076
bonds (distance) P-C4' energy: -65.459
flat angles C4'-P-C4' energy: -77.699
flat angles P-C4'-P energy: -43.270
tors. eta vs tors. theta energy: -91.572
Dist. restrs. and SS energy: 3.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -914.471294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.471294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.391622 (E_RNA)
where:
Base-Base interactions energy: -623.439
where: short stacking energy: -266.898
Base-Backbone interact. energy: -1.262
local terms energy: -292.691124
where:
bonds (distance) C4'-P energy: -57.544
bonds (distance) P-C4' energy: -60.201
flat angles C4'-P-C4' energy: -69.635
flat angles P-C4'-P energy: -36.688
tors. eta vs tors. theta energy: -68.624
Dist. restrs. and SS energy: 2.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -836.297417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.297417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.235443 (E_RNA)
where:
Base-Base interactions energy: -566.237
where: short stacking energy: -229.834
Base-Backbone interact. energy: 1.636
local terms energy: -272.634838
where:
bonds (distance) C4'-P energy: -68.799
bonds (distance) P-C4' energy: -63.308
flat angles C4'-P-C4' energy: -59.058
flat angles P-C4'-P energy: -32.697
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -808.709872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.709872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.864189 (E_RNA)
where:
Base-Base interactions energy: -558.139
where: short stacking energy: -232.711
Base-Backbone interact. energy: 3.745
local terms energy: -255.470581
where:
bonds (distance) C4'-P energy: -55.398
bonds (distance) P-C4' energy: -49.626
flat angles C4'-P-C4' energy: -58.700
flat angles P-C4'-P energy: -34.891
tors. eta vs tors. theta energy: -56.855
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1242.346342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.346342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.244845 (E_RNA)
where:
Base-Base interactions energy: -882.420
where: short stacking energy: -341.482
Base-Backbone interact. energy: -1.151
local terms energy: -359.673948
where:
bonds (distance) C4'-P energy: -61.852
bonds (distance) P-C4' energy: -78.577
flat angles C4'-P-C4' energy: -81.333
flat angles P-C4'-P energy: -45.897
tors. eta vs tors. theta energy: -92.016
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1235.794604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.794604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.076403 (E_RNA)
where:
Base-Base interactions energy: -876.277
where: short stacking energy: -348.061
Base-Backbone interact. energy: -1.156
local terms energy: -358.642712
where:
bonds (distance) C4'-P energy: -69.938
bonds (distance) P-C4' energy: -59.558
flat angles C4'-P-C4' energy: -80.815
flat angles P-C4'-P energy: -42.481
tors. eta vs tors. theta energy: -105.850
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1198.107625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.615453 (E_RNA)
where:
Base-Base interactions energy: -853.543
where: short stacking energy: -331.948
Base-Backbone interact. energy: -1.286
local terms energy: -343.786339
where:
bonds (distance) C4'-P energy: -64.755
bonds (distance) P-C4' energy: -70.893
flat angles C4'-P-C4' energy: -72.573
flat angles P-C4'-P energy: -44.993
tors. eta vs tors. theta energy: -90.571
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -1138.725217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.725217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.422661 (E_RNA)
where:
Base-Base interactions energy: -812.842
where: short stacking energy: -331.854
Base-Backbone interact. energy: -1.436
local terms energy: -327.145096
where:
bonds (distance) C4'-P energy: -61.112
bonds (distance) P-C4' energy: -66.871
flat angles C4'-P-C4' energy: -70.465
flat angles P-C4'-P energy: -36.620
tors. eta vs tors. theta energy: -92.077
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: 5, replica: 8
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -975.930319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.930319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.565927 (E_RNA)
where:
Base-Base interactions energy: -650.119
where: short stacking energy: -290.969
Base-Backbone interact. energy: 0.811
local terms energy: -327.257127
where:
bonds (distance) C4'-P energy: -73.865
bonds (distance) P-C4' energy: -66.853
flat angles C4'-P-C4' energy: -69.265
flat angles P-C4'-P energy: -42.937
tors. eta vs tors. theta energy: -74.337
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -982.034558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.034558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.376348 (E_RNA)
where:
Base-Base interactions energy: -668.781
where: short stacking energy: -273.862
Base-Backbone interact. energy: -0.058
local terms energy: -313.537512
where:
bonds (distance) C4'-P energy: -57.441
bonds (distance) P-C4' energy: -67.420
flat angles C4'-P-C4' energy: -68.062
flat angles P-C4'-P energy: -44.603
tors. eta vs tors. theta energy: -76.011
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -963.004350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.004350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.814020 (E_RNA)
where:
Base-Base interactions energy: -663.963
where: short stacking energy: -280.513
Base-Backbone interact. energy: 2.998
local terms energy: -302.848985
where:
bonds (distance) C4'-P energy: -50.243
bonds (distance) P-C4' energy: -47.952
flat angles C4'-P-C4' energy: -71.186
flat angles P-C4'-P energy: -48.205
tors. eta vs tors. theta energy: -85.262
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -905.307316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.307316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.532956 (E_RNA)
where:
Base-Base interactions energy: -630.209
where: short stacking energy: -249.542
Base-Backbone interact. energy: 2.369
local terms energy: -278.693125
where:
bonds (distance) C4'-P energy: -60.526
bonds (distance) P-C4' energy: -53.761
flat angles C4'-P-C4' energy: -64.958
flat angles P-C4'-P energy: -43.434
tors. eta vs tors. theta energy: -56.015
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -835.028166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.028166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.010707 (E_RNA)
where:
Base-Base interactions energy: -585.102
where: short stacking energy: -249.590
Base-Backbone interact. energy: -1.254
local terms energy: -252.654671
where:
bonds (distance) C4'-P energy: -51.160
bonds (distance) P-C4' energy: -49.623
flat angles C4'-P-C4' energy: -57.111
flat angles P-C4'-P energy: -37.398
tors. eta vs tors. theta energy: -57.363
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: 10, replica: 5
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -808.736002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.736002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.208458 (E_RNA)
where:
Base-Base interactions energy: -560.390
where: short stacking energy: -221.261
Base-Backbone interact. energy: -1.565
local terms energy: -248.253964
where:
bonds (distance) C4'-P energy: -62.383
bonds (distance) P-C4' energy: -48.596
flat angles C4'-P-C4' energy: -57.709
flat angles P-C4'-P energy: -40.789
tors. eta vs tors. theta energy: -38.775
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1238.514064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.514064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.679895 (E_RNA)
where:
Base-Base interactions energy: -865.876
where: short stacking energy: -337.930
Base-Backbone interact. energy: -1.329
local terms energy: -371.474932
where:
bonds (distance) C4'-P energy: -65.316
bonds (distance) P-C4' energy: -78.043
flat angles C4'-P-C4' energy: -76.605
flat angles P-C4'-P energy: -60.034
tors. eta vs tors. theta energy: -91.477
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1238.105311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.105311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.964328 (E_RNA)
where:
Base-Base interactions energy: -868.351
where: short stacking energy: -356.959
Base-Backbone interact. energy: -1.275
local terms energy: -369.338298
where:
bonds (distance) C4'-P energy: -69.841
bonds (distance) P-C4' energy: -65.858
flat angles C4'-P-C4' energy: -73.675
flat angles P-C4'-P energy: -58.947
tors. eta vs tors. theta energy: -101.017
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1190.653365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.653365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.082979 (E_RNA)
where:
Base-Base interactions energy: -853.277
where: short stacking energy: -344.880
Base-Backbone interact. energy: -2.229
local terms energy: -335.577132
where:
bonds (distance) C4'-P energy: -60.975
bonds (distance) P-C4' energy: -58.348
flat angles C4'-P-C4' energy: -73.941
flat angles P-C4'-P energy: -56.788
tors. eta vs tors. theta energy: -85.524
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1136.172156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.172156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.481484 (E_RNA)
where:
Base-Base interactions energy: -800.771
where: short stacking energy: -337.882
Base-Backbone interact. energy: -3.081
local terms energy: -334.630218
where:
bonds (distance) C4'-P energy: -60.653
bonds (distance) P-C4' energy: -67.539
flat angles C4'-P-C4' energy: -74.951
flat angles P-C4'-P energy: -46.913
tors. eta vs tors. theta energy: -84.574
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -993.143905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.143905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.705414 (E_RNA)
where:
Base-Base interactions energy: -689.096
where: short stacking energy: -293.065
Base-Backbone interact. energy: 1.024
local terms energy: -305.633471
where:
bonds (distance) C4'-P energy: -61.591
bonds (distance) P-C4' energy: -54.603
flat angles C4'-P-C4' energy: -70.249
flat angles P-C4'-P energy: -45.944
tors. eta vs tors. theta energy: -73.246
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -988.072336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.072336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.550940 (E_RNA)
where:
Base-Base interactions energy: -683.105
where: short stacking energy: -299.154
Base-Backbone interact. energy: -0.414
local terms energy: -305.031210
where:
bonds (distance) C4'-P energy: -41.383
bonds (distance) P-C4' energy: -54.596
flat angles C4'-P-C4' energy: -74.895
flat angles P-C4'-P energy: -49.535
tors. eta vs tors. theta energy: -84.622
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -958.719266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.719266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.144884 (E_RNA)
where:
Base-Base interactions energy: -675.062
where: short stacking energy: -270.882
Base-Backbone interact. energy: -0.310
local terms energy: -283.772222
where:
bonds (distance) C4'-P energy: -63.581
bonds (distance) P-C4' energy: -52.316
flat angles C4'-P-C4' energy: -62.569
flat angles P-C4'-P energy: -44.464
tors. eta vs tors. theta energy: -60.843
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -889.688054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.688054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.699440 (E_RNA)
where:
Base-Base interactions energy: -628.636
where: short stacking energy: -251.441
Base-Backbone interact. energy: -0.309
local terms energy: -261.754284
where:
bonds (distance) C4'-P energy: -49.462
bonds (distance) P-C4' energy: -47.434
flat angles C4'-P-C4' energy: -68.109
flat angles P-C4'-P energy: -42.697
tors. eta vs tors. theta energy: -54.052
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -831.377167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.377167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.668834 (E_RNA)
where:
Base-Base interactions energy: -572.598
where: short stacking energy: -233.698
Base-Backbone interact. energy: 1.238
local terms energy: -262.308648
where:
bonds (distance) C4'-P energy: -45.228
bonds (distance) P-C4' energy: -56.979
flat angles C4'-P-C4' energy: -63.349
flat angles P-C4'-P energy: -37.157
tors. eta vs tors. theta energy: -59.595
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -807.057660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.057660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.463895 (E_RNA)
where:
Base-Base interactions energy: -563.651
where: short stacking energy: -226.565
Base-Backbone interact. energy: -1.286
local terms energy: -243.829993
where:
bonds (distance) C4'-P energy: -52.499
bonds (distance) P-C4' energy: -46.639
flat angles C4'-P-C4' energy: -59.966
flat angles P-C4'-P energy: -39.873
tors. eta vs tors. theta energy: -44.854
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1249.099792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.099792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.527032 (E_RNA)
where:
Base-Base interactions energy: -882.028
where: short stacking energy: -361.923
Base-Backbone interact. energy: -0.152
local terms energy: -367.346498
where:
bonds (distance) C4'-P energy: -73.112
bonds (distance) P-C4' energy: -66.676
flat angles C4'-P-C4' energy: -74.024
flat angles P-C4'-P energy: -48.813
tors. eta vs tors. theta energy: -104.722
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1234.232779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.232779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.537801 (E_RNA)
where:
Base-Base interactions energy: -874.630
where: short stacking energy: -353.126
Base-Backbone interact. energy: -2.058
local terms energy: -358.849269
where:
bonds (distance) C4'-P energy: -67.895
bonds (distance) P-C4' energy: -67.305
flat angles C4'-P-C4' energy: -77.839
flat angles P-C4'-P energy: -46.663
tors. eta vs tors. theta energy: -99.147
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1165.995794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.995794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.252459 (E_RNA)
where:
Base-Base interactions energy: -839.724
where: short stacking energy: -343.540
Base-Backbone interact. energy: -0.127
local terms energy: -326.401875
where:
bonds (distance) C4'-P energy: -59.797
bonds (distance) P-C4' energy: -63.533
flat angles C4'-P-C4' energy: -61.091
flat angles P-C4'-P energy: -49.275
tors. eta vs tors. theta energy: -92.705
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1152.491359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.491359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.555709 (E_RNA)
where:
Base-Base interactions energy: -807.484
where: short stacking energy: -335.902
Base-Backbone interact. energy: -0.839
local terms energy: -345.232301
where:
bonds (distance) C4'-P energy: -59.819
bonds (distance) P-C4' energy: -69.502
flat angles C4'-P-C4' energy: -75.971
flat angles P-C4'-P energy: -50.922
tors. eta vs tors. theta energy: -89.017
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -988.221692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.221692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.735949 (E_RNA)
where:
Base-Base interactions energy: -680.692
where: short stacking energy: -273.880
Base-Backbone interact. energy: -1.008
local terms energy: -307.035618
where:
bonds (distance) C4'-P energy: -64.033
bonds (distance) P-C4' energy: -65.669
flat angles C4'-P-C4' energy: -63.311
flat angles P-C4'-P energy: -44.193
tors. eta vs tors. theta energy: -69.829
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -973.570086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.570086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.129724 (E_RNA)
where:
Base-Base interactions energy: -683.169
where: short stacking energy: -303.381
Base-Backbone interact. energy: 0.106
local terms energy: -292.466783
where:
bonds (distance) C4'-P energy: -56.259
bonds (distance) P-C4' energy: -59.799
flat angles C4'-P-C4' energy: -65.541
flat angles P-C4'-P energy: -38.268
tors. eta vs tors. theta energy: -72.601
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -929.055653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.055653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.712011 (E_RNA)
where:
Base-Base interactions energy: -639.786
where: short stacking energy: -270.428
Base-Backbone interact. energy: 0.467
local terms energy: -290.392760
where:
bonds (distance) C4'-P energy: -47.247
bonds (distance) P-C4' energy: -61.058
flat angles C4'-P-C4' energy: -65.851
flat angles P-C4'-P energy: -48.178
tors. eta vs tors. theta energy: -68.060
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -894.343234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.343234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.589672 (E_RNA)
where:
Base-Base interactions energy: -618.329
where: short stacking energy: -254.267
Base-Backbone interact. energy: -0.961
local terms energy: -276.299844
where:
bonds (distance) C4'-P energy: -60.345
bonds (distance) P-C4' energy: -52.782
flat angles C4'-P-C4' energy: -62.045
flat angles P-C4'-P energy: -35.677
tors. eta vs tors. theta energy: -65.450
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -827.984840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.984840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.649442 (E_RNA)
where:
Base-Base interactions energy: -585.168
where: short stacking energy: -238.223
Base-Backbone interact. energy: -2.412
local terms energy: -242.068929
where:
bonds (distance) C4'-P energy: -51.787
bonds (distance) P-C4' energy: -56.680
flat angles C4'-P-C4' energy: -50.917
flat angles P-C4'-P energy: -35.940
tors. eta vs tors. theta energy: -46.745
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: 10, replica: 5
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -799.820042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.820042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.865763 (E_RNA)
where:
Base-Base interactions energy: -559.857
where: short stacking energy: -227.662
Base-Backbone interact. energy: 1.422
local terms energy: -249.431131
where:
bonds (distance) C4'-P energy: -54.558
bonds (distance) P-C4' energy: -49.173
flat angles C4'-P-C4' energy: -57.213
flat angles P-C4'-P energy: -43.999
tors. eta vs tors. theta energy: -44.488
Dist. restrs. and SS energy: 8.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1257.663651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.663651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.068282 (E_RNA)
where:
Base-Base interactions energy: -883.960
where: short stacking energy: -359.182
Base-Backbone interact. energy: 3.279
local terms energy: -377.387135
where:
bonds (distance) C4'-P energy: -67.539
bonds (distance) P-C4' energy: -65.836
flat angles C4'-P-C4' energy: -81.108
flat angles P-C4'-P energy: -63.847
tors. eta vs tors. theta energy: -99.057
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1271.669421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.669421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.183502 (E_RNA)
where:
Base-Base interactions energy: -898.488
where: short stacking energy: -369.826
Base-Backbone interact. energy: -0.279
local terms energy: -373.416404
where:
bonds (distance) C4'-P energy: -66.730
bonds (distance) P-C4' energy: -63.303
flat angles C4'-P-C4' energy: -71.380
flat angles P-C4'-P energy: -60.791
tors. eta vs tors. theta energy: -111.212
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1188.877823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.877823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.607953 (E_RNA)
where:
Base-Base interactions energy: -833.939
where: short stacking energy: -365.382
Base-Backbone interact. energy: 0.024
local terms energy: -355.692518
where:
bonds (distance) C4'-P energy: -58.288
bonds (distance) P-C4' energy: -70.279
flat angles C4'-P-C4' energy: -82.409
flat angles P-C4'-P energy: -52.709
tors. eta vs tors. theta energy: -92.007
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1133.193046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.193046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.698201 (E_RNA)
where:
Base-Base interactions energy: -799.759
where: short stacking energy: -323.501
Base-Backbone interact. energy: -0.695
local terms energy: -335.244648
where:
bonds (distance) C4'-P energy: -61.537
bonds (distance) P-C4' energy: -66.539
flat angles C4'-P-C4' energy: -68.197
flat angles P-C4'-P energy: -42.998
tors. eta vs tors. theta energy: -95.973
Dist. restrs. and SS energy: 2.505 (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: 8
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -987.765991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.765991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.461436 (E_RNA)
where:
Base-Base interactions energy: -676.815
where: short stacking energy: -301.627
Base-Backbone interact. energy: 0.180
local terms energy: -311.826332
where:
bonds (distance) C4'-P energy: -59.237
bonds (distance) P-C4' energy: -65.706
flat angles C4'-P-C4' energy: -65.364
flat angles P-C4'-P energy: -44.980
tors. eta vs tors. theta energy: -76.540
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -953.879396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.879396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.619925 (E_RNA)
where:
Base-Base interactions energy: -654.675
where: short stacking energy: -284.320
Base-Backbone interact. energy: -0.410
local terms energy: -299.534847
where:
bonds (distance) C4'-P energy: -53.627
bonds (distance) P-C4' energy: -55.553
flat angles C4'-P-C4' energy: -62.709
flat angles P-C4'-P energy: -50.239
tors. eta vs tors. theta energy: -77.407
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -927.087718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.087718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.946514 (E_RNA)
where:
Base-Base interactions energy: -644.139
where: short stacking energy: -269.320
Base-Backbone interact. energy: 0.558
local terms energy: -284.365838
where:
bonds (distance) C4'-P energy: -52.645
bonds (distance) P-C4' energy: -53.836
flat angles C4'-P-C4' energy: -65.710
flat angles P-C4'-P energy: -49.422
tors. eta vs tors. theta energy: -62.753
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -926.201385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.201385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.347818 (E_RNA)
where:
Base-Base interactions energy: -638.186
where: short stacking energy: -266.033
Base-Backbone interact. energy: 1.010
local terms energy: -290.171327
where:
bonds (distance) C4'-P energy: -57.362
bonds (distance) P-C4' energy: -50.179
flat angles C4'-P-C4' energy: -63.521
flat angles P-C4'-P energy: -41.732
tors. eta vs tors. theta energy: -77.379
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -818.586341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.586341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.323048 (E_RNA)
where:
Base-Base interactions energy: -582.931
where: short stacking energy: -238.315
Base-Backbone interact. energy: -1.714
local terms energy: -237.678885
where:
bonds (distance) C4'-P energy: -35.746
bonds (distance) P-C4' energy: -50.679
flat angles C4'-P-C4' energy: -50.223
flat angles P-C4'-P energy: -42.508
tors. eta vs tors. theta energy: -58.523
Dist. restrs. and SS energy: 3.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -802.615038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.615038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.930924 (E_RNA)
where:
Base-Base interactions energy: -570.133
where: short stacking energy: -240.514
Base-Backbone interact. energy: -0.326
local terms energy: -234.471842
where:
bonds (distance) C4'-P energy: -53.316
bonds (distance) P-C4' energy: -48.398
flat angles C4'-P-C4' energy: -55.401
flat angles P-C4'-P energy: -25.968
tors. eta vs tors. theta energy: -51.390
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1245.263628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.263628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.150195 (E_RNA)
where:
Base-Base interactions energy: -884.857
where: short stacking energy: -358.622
Base-Backbone interact. energy: 0.040
local terms energy: -361.333256
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -65.058
flat angles C4'-P-C4' energy: -79.262
flat angles P-C4'-P energy: -56.885
tors. eta vs tors. theta energy: -98.082
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1244.775571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.775571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.521269 (E_RNA)
where:
Base-Base interactions energy: -880.915
where: short stacking energy: -363.913
Base-Backbone interact. energy: -0.450
local terms energy: -364.156067
where:
bonds (distance) C4'-P energy: -67.462
bonds (distance) P-C4' energy: -66.632
flat angles C4'-P-C4' energy: -74.072
flat angles P-C4'-P energy: -52.760
tors. eta vs tors. theta energy: -103.230
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1189.951991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.951991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.570534 (E_RNA)
where:
Base-Base interactions energy: -830.297
where: short stacking energy: -343.213
Base-Backbone interact. energy: -1.139
local terms energy: -359.134114
where:
bonds (distance) C4'-P energy: -65.363
bonds (distance) P-C4' energy: -66.327
flat angles C4'-P-C4' energy: -73.243
flat angles P-C4'-P energy: -53.968
tors. eta vs tors. theta energy: -100.233
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1130.015662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.015662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.632690 (E_RNA)
where:
Base-Base interactions energy: -793.586
where: short stacking energy: -319.356
Base-Backbone interact. energy: 2.602
local terms energy: -340.648260
where:
bonds (distance) C4'-P energy: -65.591
bonds (distance) P-C4' energy: -66.930
flat angles C4'-P-C4' energy: -71.056
flat angles P-C4'-P energy: -52.135
tors. eta vs tors. theta energy: -84.937
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1011.037050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.037050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.507390 (E_RNA)
where:
Base-Base interactions energy: -696.538
where: short stacking energy: -286.879
Base-Backbone interact. energy: 1.896
local terms energy: -316.865554
where:
bonds (distance) C4'-P energy: -65.027
bonds (distance) P-C4' energy: -67.867
flat angles C4'-P-C4' energy: -65.111
flat angles P-C4'-P energy: -50.177
tors. eta vs tors. theta energy: -68.684
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -962.180047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.180047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.130427 (E_RNA)
where:
Base-Base interactions energy: -668.672
where: short stacking energy: -271.011
Base-Backbone interact. energy: 0.324
local terms energy: -295.782007
where:
bonds (distance) C4'-P energy: -57.350
bonds (distance) P-C4' energy: -52.216
flat angles C4'-P-C4' energy: -66.105
flat angles P-C4'-P energy: -43.365
tors. eta vs tors. theta energy: -76.745
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: 7, replica: 6
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -926.885889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.885889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.826424 (E_RNA)
where:
Base-Base interactions energy: -636.561
where: short stacking energy: -248.198
Base-Backbone interact. energy: -0.220
local terms energy: -291.045734
where:
bonds (distance) C4'-P energy: -58.535
bonds (distance) P-C4' energy: -57.535
flat angles C4'-P-C4' energy: -61.768
flat angles P-C4'-P energy: -52.220
tors. eta vs tors. theta energy: -60.988
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -925.531305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.531305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.281469 (E_RNA)
where:
Base-Base interactions energy: -633.697
where: short stacking energy: -274.233
Base-Backbone interact. energy: -0.890
local terms energy: -292.694133
where:
bonds (distance) C4'-P energy: -56.435
bonds (distance) P-C4' energy: -52.816
flat angles C4'-P-C4' energy: -64.244
flat angles P-C4'-P energy: -53.800
tors. eta vs tors. theta energy: -65.399
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: 9, replica: 3
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -814.902436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.902436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.180119 (E_RNA)
where:
Base-Base interactions energy: -586.360
where: short stacking energy: -246.148
Base-Backbone interact. energy: -0.935
local terms energy: -234.884570
where:
bonds (distance) C4'-P energy: -48.564
bonds (distance) P-C4' energy: -42.560
flat angles C4'-P-C4' energy: -60.077
flat angles P-C4'-P energy: -38.582
tors. eta vs tors. theta energy: -45.102
Dist. restrs. and SS energy: 7.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -810.753492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.753492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.625276 (E_RNA)
where:
Base-Base interactions energy: -569.699
where: short stacking energy: -223.026
Base-Backbone interact. energy: -1.502
local terms energy: -240.423808
where:
bonds (distance) C4'-P energy: -50.848
bonds (distance) P-C4' energy: -58.086
flat angles C4'-P-C4' energy: -48.574
flat angles P-C4'-P energy: -38.220
tors. eta vs tors. theta energy: -44.696
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1242.411496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.411496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.203518 (E_RNA)
where:
Base-Base interactions energy: -888.699
where: short stacking energy: -355.980
Base-Backbone interact. energy: -1.838
local terms energy: -352.666884
where:
bonds (distance) C4'-P energy: -67.278
bonds (distance) P-C4' energy: -69.755
flat angles C4'-P-C4' energy: -72.179
flat angles P-C4'-P energy: -47.092
tors. eta vs tors. theta energy: -96.361
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1234.211451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.211451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.769322 (E_RNA)
where:
Base-Base interactions energy: -872.410
where: short stacking energy: -341.046
Base-Backbone interact. energy: -1.336
local terms energy: -362.022808
where:
bonds (distance) C4'-P energy: -70.241
bonds (distance) P-C4' energy: -66.195
flat angles C4'-P-C4' energy: -76.460
flat angles P-C4'-P energy: -50.725
tors. eta vs tors. theta energy: -98.401
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1175.801911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.801911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.152112 (E_RNA)
where:
Base-Base interactions energy: -824.694
where: short stacking energy: -341.284
Base-Backbone interact. energy: -0.822
local terms energy: -351.635281
where:
bonds (distance) C4'-P energy: -54.089
bonds (distance) P-C4' energy: -70.477
flat angles C4'-P-C4' energy: -72.171
flat angles P-C4'-P energy: -55.413
tors. eta vs tors. theta energy: -99.484
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1117.479760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.479760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.631589 (E_RNA)
where:
Base-Base interactions energy: -790.043
where: short stacking energy: -315.900
Base-Backbone interact. energy: -0.386
local terms energy: -329.202216
where:
bonds (distance) C4'-P energy: -68.035
bonds (distance) P-C4' energy: -66.667
flat angles C4'-P-C4' energy: -64.669
flat angles P-C4'-P energy: -42.177
tors. eta vs tors. theta energy: -87.655
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: 5, replica: 8
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1016.438262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.438262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.529261 (E_RNA)
where:
Base-Base interactions energy: -707.084
where: short stacking energy: -277.689
Base-Backbone interact. energy: -0.331
local terms energy: -309.113860
where:
bonds (distance) C4'-P energy: -50.838
bonds (distance) P-C4' energy: -62.844
flat angles C4'-P-C4' energy: -63.707
flat angles P-C4'-P energy: -52.727
tors. eta vs tors. theta energy: -78.998
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -966.575067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.575067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.253811 (E_RNA)
where:
Base-Base interactions energy: -653.691
where: short stacking energy: -272.301
Base-Backbone interact. energy: -0.808
local terms energy: -313.754171
where:
bonds (distance) C4'-P energy: -61.886
bonds (distance) P-C4' energy: -66.345
flat angles C4'-P-C4' energy: -66.474
flat angles P-C4'-P energy: -41.875
tors. eta vs tors. theta energy: -77.175
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: 7, replica: 2
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -944.410686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.410686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.143993 (E_RNA)
where:
Base-Base interactions energy: -647.988
where: short stacking energy: -280.785
Base-Backbone interact. energy: 0.325
local terms energy: -299.480970
where:
bonds (distance) C4'-P energy: -56.306
bonds (distance) P-C4' energy: -55.280
flat angles C4'-P-C4' energy: -72.610
flat angles P-C4'-P energy: -43.773
tors. eta vs tors. theta energy: -71.511
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: 8, replica: 1
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -917.087887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.087887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.253328 (E_RNA)
where:
Base-Base interactions energy: -631.895
where: short stacking energy: -259.938
Base-Backbone interact. energy: -0.182
local terms energy: -286.175888
where:
bonds (distance) C4'-P energy: -55.111
bonds (distance) P-C4' energy: -66.374
flat angles C4'-P-C4' energy: -57.056
flat angles P-C4'-P energy: -40.130
tors. eta vs tors. theta energy: -67.503
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: 9, replica: 3
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -803.193318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.193318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.392889 (E_RNA)
where:
Base-Base interactions energy: -558.994
where: short stacking energy: -206.746
Base-Backbone interact. energy: 0.290
local terms energy: -246.688560
where:
bonds (distance) C4'-P energy: -65.937
bonds (distance) P-C4' energy: -64.418
flat angles C4'-P-C4' energy: -51.451
flat angles P-C4'-P energy: -27.200
tors. eta vs tors. theta energy: -37.682
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -815.892216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.892216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.128001 (E_RNA)
where:
Base-Base interactions energy: -566.136
where: short stacking energy: -234.319
Base-Backbone interact. energy: -1.658
local terms energy: -250.518393
where:
bonds (distance) C4'-P energy: -52.085
bonds (distance) P-C4' energy: -49.483
flat angles C4'-P-C4' energy: -65.459
flat angles P-C4'-P energy: -33.500
tors. eta vs tors. theta energy: -49.991
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1228.310691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.310691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.795464 (E_RNA)
where:
Base-Base interactions energy: -872.141
where: short stacking energy: -347.071
Base-Backbone interact. energy: -1.727
local terms energy: -354.927434
where:
bonds (distance) C4'-P energy: -69.739
bonds (distance) P-C4' energy: -66.066
flat angles C4'-P-C4' energy: -74.073
flat angles P-C4'-P energy: -54.669
tors. eta vs tors. theta energy: -90.380
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1224.997938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.997938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.945182 (E_RNA)
where:
Base-Base interactions energy: -863.188
where: short stacking energy: -357.605
Base-Backbone interact. energy: 4.495
local terms energy: -367.252356
where:
bonds (distance) C4'-P energy: -66.344
bonds (distance) P-C4' energy: -70.652
flat angles C4'-P-C4' energy: -76.853
flat angles P-C4'-P energy: -53.804
tors. eta vs tors. theta energy: -99.600
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1170.489294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.489294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.929728 (E_RNA)
where:
Base-Base interactions energy: -813.461
where: short stacking energy: -337.875
Base-Backbone interact. energy: -0.900
local terms energy: -356.568927
where:
bonds (distance) C4'-P energy: -63.936
bonds (distance) P-C4' energy: -68.244
flat angles C4'-P-C4' energy: -75.147
flat angles P-C4'-P energy: -53.691
tors. eta vs tors. theta energy: -95.551
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -1133.433220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.433220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.511842 (E_RNA)
where:
Base-Base interactions energy: -808.485
where: short stacking energy: -329.859
Base-Backbone interact. energy: 0.299
local terms energy: -328.326134
where:
bonds (distance) C4'-P energy: -66.439
bonds (distance) P-C4' energy: -53.594
flat angles C4'-P-C4' energy: -67.325
flat angles P-C4'-P energy: -50.053
tors. eta vs tors. theta energy: -90.915
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -994.747897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.747897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.146779 (E_RNA)
where:
Base-Base interactions energy: -683.326
where: short stacking energy: -290.537
Base-Backbone interact. energy: -0.771
local terms energy: -312.049768
where:
bonds (distance) C4'-P energy: -55.460
bonds (distance) P-C4' energy: -65.073
flat angles C4'-P-C4' energy: -64.512
flat angles P-C4'-P energy: -45.313
tors. eta vs tors. theta energy: -81.692
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: 6, replica: 6
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -977.513339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.513339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.217475 (E_RNA)
where:
Base-Base interactions energy: -676.154
where: short stacking energy: -281.101
Base-Backbone interact. energy: -0.918
local terms energy: -301.279744
where:
bonds (distance) C4'-P energy: -67.213
bonds (distance) P-C4' energy: -54.613
flat angles C4'-P-C4' energy: -65.731
flat angles P-C4'-P energy: -47.946
tors. eta vs tors. theta energy: -65.777
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -925.518377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.518377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.344378 (E_RNA)
where:
Base-Base interactions energy: -655.091
where: short stacking energy: -262.357
Base-Backbone interact. energy: -1.535
local terms energy: -270.291623
where:
bonds (distance) C4'-P energy: -62.352
bonds (distance) P-C4' energy: -43.150
flat angles C4'-P-C4' energy: -67.882
flat angles P-C4'-P energy: -34.590
tors. eta vs tors. theta energy: -62.318
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -898.272015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.272015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.191941 (E_RNA)
where:
Base-Base interactions energy: -607.162
where: short stacking energy: -261.546
Base-Backbone interact. energy: -0.829
local terms energy: -291.200244
where:
bonds (distance) C4'-P energy: -66.959
bonds (distance) P-C4' energy: -60.741
flat angles C4'-P-C4' energy: -61.016
flat angles P-C4'-P energy: -36.544
tors. eta vs tors. theta energy: -65.939
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -805.900048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.900048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.232351 (E_RNA)
where:
Base-Base interactions energy: -574.531
where: short stacking energy: -223.101
Base-Backbone interact. energy: -1.620
local terms energy: -235.081777
where:
bonds (distance) C4'-P energy: -46.836
bonds (distance) P-C4' energy: -49.545
flat angles C4'-P-C4' energy: -44.326
flat angles P-C4'-P energy: -39.305
tors. eta vs tors. theta energy: -55.069
Dist. restrs. and SS energy: 5.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -799.189403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.189403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.847694 (E_RNA)
where:
Base-Base interactions energy: -555.427
where: short stacking energy: -229.003
Base-Backbone interact. energy: -0.169
local terms energy: -249.252316
where:
bonds (distance) C4'-P energy: -53.116
bonds (distance) P-C4' energy: -61.502
flat angles C4'-P-C4' energy: -57.862
flat angles P-C4'-P energy: -33.680
tors. eta vs tors. theta energy: -43.093
Dist. restrs. and SS energy: 5.658 (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: 10
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1233.343695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.343695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.587433 (E_RNA)
where:
Base-Base interactions energy: -879.451
where: short stacking energy: -350.160
Base-Backbone interact. energy: -1.599
local terms energy: -352.537221
where:
bonds (distance) C4'-P energy: -62.582
bonds (distance) P-C4' energy: -61.481
flat angles C4'-P-C4' energy: -77.389
flat angles P-C4'-P energy: -49.193
tors. eta vs tors. theta energy: -101.893
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1218.266757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.266757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.224379 (E_RNA)
where:
Base-Base interactions energy: -865.034
where: short stacking energy: -335.176
Base-Backbone interact. energy: -0.413
local terms energy: -355.777154
where:
bonds (distance) C4'-P energy: -66.529
bonds (distance) P-C4' energy: -67.025
flat angles C4'-P-C4' energy: -76.752
flat angles P-C4'-P energy: -51.138
tors. eta vs tors. theta energy: -94.332
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: 9
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1168.030240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.030240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.786220 (E_RNA)
where:
Base-Base interactions energy: -828.818
where: short stacking energy: -346.660
Base-Backbone interact. energy: -1.414
local terms energy: -338.553545
where:
bonds (distance) C4'-P energy: -56.388
bonds (distance) P-C4' energy: -73.075
flat angles C4'-P-C4' energy: -70.191
flat angles P-C4'-P energy: -46.820
tors. eta vs tors. theta energy: -92.080
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1146.780900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.780900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.966283 (E_RNA)
where:
Base-Base interactions energy: -814.737
where: short stacking energy: -343.069
Base-Backbone interact. energy: -1.586
local terms energy: -332.642460
where:
bonds (distance) C4'-P energy: -63.467
bonds (distance) P-C4' energy: -58.185
flat angles C4'-P-C4' energy: -62.786
flat angles P-C4'-P energy: -53.214
tors. eta vs tors. theta energy: -94.989
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: 5, replica: 8
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -974.825888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.825888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.284348 (E_RNA)
where:
Base-Base interactions energy: -673.978
where: short stacking energy: -303.014
Base-Backbone interact. energy: -0.626
local terms energy: -300.681210
where:
bonds (distance) C4'-P energy: -70.487
bonds (distance) P-C4' energy: -51.167
flat angles C4'-P-C4' energy: -65.370
flat angles P-C4'-P energy: -32.078
tors. eta vs tors. theta energy: -81.579
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -989.284780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.284780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.829802 (E_RNA)
where:
Base-Base interactions energy: -690.392
where: short stacking energy: -278.190
Base-Backbone interact. energy: -1.122
local terms energy: -298.658309
where:
bonds (distance) C4'-P energy: -56.202
bonds (distance) P-C4' energy: -58.251
flat angles C4'-P-C4' energy: -58.074
flat angles P-C4'-P energy: -49.753
tors. eta vs tors. theta energy: -76.379
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -934.252161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.252161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.639070 (E_RNA)
where:
Base-Base interactions energy: -638.803
where: short stacking energy: -265.386
Base-Backbone interact. energy: -0.114
local terms energy: -296.722824
where:
bonds (distance) C4'-P energy: -52.126
bonds (distance) P-C4' energy: -63.406
flat angles C4'-P-C4' energy: -61.350
flat angles P-C4'-P energy: -46.103
tors. eta vs tors. theta energy: -73.738
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -935.914949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.914949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.325577 (E_RNA)
where:
Base-Base interactions energy: -633.722
where: short stacking energy: -266.995
Base-Backbone interact. energy: -0.504
local terms energy: -302.099917
where:
bonds (distance) C4'-P energy: -56.610
bonds (distance) P-C4' energy: -60.182
flat angles C4'-P-C4' energy: -75.186
flat angles P-C4'-P energy: -44.276
tors. eta vs tors. theta energy: -65.846
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -820.712746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.712746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.048126 (E_RNA)
where:
Base-Base interactions energy: -556.978
where: short stacking energy: -228.998
Base-Backbone interact. energy: -2.461
local terms energy: -265.608434
where:
bonds (distance) C4'-P energy: -51.395
bonds (distance) P-C4' energy: -65.964
flat angles C4'-P-C4' energy: -59.163
flat angles P-C4'-P energy: -39.324
tors. eta vs tors. theta energy: -49.763
Dist. restrs. and SS energy: 4.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -827.219626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.219626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.691937 (E_RNA)
where:
Base-Base interactions energy: -559.470
where: short stacking energy: -217.650
Base-Backbone interact. energy: 2.970
local terms energy: -272.191978
where:
bonds (distance) C4'-P energy: -60.852
bonds (distance) P-C4' energy: -60.675
flat angles C4'-P-C4' energy: -62.827
flat angles P-C4'-P energy: -27.447
tors. eta vs tors. theta energy: -60.391
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1237.157593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.157593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.383330 (E_RNA)
where:
Base-Base interactions energy: -870.749
where: short stacking energy: -358.669
Base-Backbone interact. energy: 0.643
local terms energy: -368.402462
where:
bonds (distance) C4'-P energy: -68.507
bonds (distance) P-C4' energy: -67.388
flat angles C4'-P-C4' energy: -79.551
flat angles P-C4'-P energy: -51.050
tors. eta vs tors. theta energy: -101.907
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1223.447155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.447155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.085399 (E_RNA)
where:
Base-Base interactions energy: -864.882
where: short stacking energy: -360.042
Base-Backbone interact. energy: 0.564
local terms energy: -359.766839
where:
bonds (distance) C4'-P energy: -64.179
bonds (distance) P-C4' energy: -67.320
flat angles C4'-P-C4' energy: -77.778
flat angles P-C4'-P energy: -48.997
tors. eta vs tors. theta energy: -101.493
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1169.267413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.267413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.808681 (E_RNA)
where:
Base-Base interactions energy: -817.998
where: short stacking energy: -327.034
Base-Backbone interact. energy: -0.431
local terms energy: -351.379168
where:
bonds (distance) C4'-P energy: -65.413
bonds (distance) P-C4' energy: -73.306
flat angles C4'-P-C4' energy: -74.662
flat angles P-C4'-P energy: -53.896
tors. eta vs tors. theta energy: -84.102
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: 4, replica: 4
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1159.140339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.140339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.014585 (E_RNA)
where:
Base-Base interactions energy: -807.810
where: short stacking energy: -337.650
Base-Backbone interact. energy: -1.674
local terms energy: -352.530127
where:
bonds (distance) C4'-P energy: -61.607
bonds (distance) P-C4' energy: -66.135
flat angles C4'-P-C4' energy: -78.711
flat angles P-C4'-P energy: -53.714
tors. eta vs tors. theta energy: -92.363
Dist. restrs. and SS energy: 2.874 (S_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: 394
Temperature: 1.100000
Total energy: -1026.689554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.689554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.630371 (E_RNA)
where:
Base-Base interactions energy: -708.610
where: short stacking energy: -313.264
Base-Backbone interact. energy: 1.390
local terms energy: -320.410839
where:
bonds (distance) C4'-P energy: -50.957
bonds (distance) P-C4' energy: -68.580
flat angles C4'-P-C4' energy: -74.298
flat angles P-C4'-P energy: -37.160
tors. eta vs tors. theta energy: -89.416
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -947.971808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.971808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.407096 (E_RNA)
where:
Base-Base interactions energy: -661.547
where: short stacking energy: -279.010
Base-Backbone interact. energy: 0.241
local terms energy: -287.100429
where:
bonds (distance) C4'-P energy: -52.002
bonds (distance) P-C4' energy: -55.025
flat angles C4'-P-C4' energy: -68.566
flat angles P-C4'-P energy: -40.095
tors. eta vs tors. theta energy: -71.413
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -949.120746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.120746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.995035 (E_RNA)
where:
Base-Base interactions energy: -643.819
where: short stacking energy: -270.255
Base-Backbone interact. energy: 0.902
local terms energy: -307.078483
where:
bonds (distance) C4'-P energy: -53.814
bonds (distance) P-C4' energy: -63.442
flat angles C4'-P-C4' energy: -76.330
flat angles P-C4'-P energy: -47.729
tors. eta vs tors. theta energy: -65.764
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -906.964778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.964778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.890647 (E_RNA)
where:
Base-Base interactions energy: -630.757
where: short stacking energy: -261.989
Base-Backbone interact. energy: -1.549
local terms energy: -275.585250
where:
bonds (distance) C4'-P energy: -62.962
bonds (distance) P-C4' energy: -60.238
flat angles C4'-P-C4' energy: -52.389
flat angles P-C4'-P energy: -41.510
tors. eta vs tors. theta energy: -58.486
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -818.241325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.241325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.049645 (E_RNA)
where:
Base-Base interactions energy: -546.262
where: short stacking energy: -217.523
Base-Backbone interact. energy: 1.350
local terms energy: -275.173774
where:
bonds (distance) C4'-P energy: -62.142
bonds (distance) P-C4' energy: -63.430
flat angles C4'-P-C4' energy: -53.459
flat angles P-C4'-P energy: -43.817
tors. eta vs tors. theta energy: -52.327
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -799.515365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.515365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.886312 (E_RNA)
where:
Base-Base interactions energy: -561.190
where: short stacking energy: -220.341
Base-Backbone interact. energy: -4.488
local terms energy: -235.207789
where:
bonds (distance) C4'-P energy: -58.379
bonds (distance) P-C4' energy: -50.334
flat angles C4'-P-C4' energy: -50.649
flat angles P-C4'-P energy: -34.088
tors. eta vs tors. theta energy: -41.757
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1229.957174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.957174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.705268 (E_RNA)
where:
Base-Base interactions energy: -866.715
where: short stacking energy: -357.274
Base-Backbone interact. energy: -1.543
local terms energy: -362.447644
where:
bonds (distance) C4'-P energy: -68.547
bonds (distance) P-C4' energy: -72.813
flat angles C4'-P-C4' energy: -72.080
flat angles P-C4'-P energy: -57.007
tors. eta vs tors. theta energy: -92.001
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1258.937570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.937570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.016558 (E_RNA)
where:
Base-Base interactions energy: -872.754
where: short stacking energy: -360.082
Base-Backbone interact. energy: 0.125
local terms energy: -386.388219
where:
bonds (distance) C4'-P energy: -61.704
bonds (distance) P-C4' energy: -73.553
flat angles C4'-P-C4' energy: -82.282
flat angles P-C4'-P energy: -62.632
tors. eta vs tors. theta energy: -106.217
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1165.699607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.699607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.316893 (E_RNA)
where:
Base-Base interactions energy: -817.266
where: short stacking energy: -337.251
Base-Backbone interact. energy: 1.706
local terms energy: -350.756637
where:
bonds (distance) C4'-P energy: -62.999
bonds (distance) P-C4' energy: -71.996
flat angles C4'-P-C4' energy: -76.161
flat angles P-C4'-P energy: -46.793
tors. eta vs tors. theta energy: -92.808
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -1140.241767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.241767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.648272 (E_RNA)
where:
Base-Base interactions energy: -792.520
where: short stacking energy: -322.763
Base-Backbone interact. energy: -1.862
local terms energy: -347.265413
where:
bonds (distance) C4'-P energy: -51.020
bonds (distance) P-C4' energy: -71.573
flat angles C4'-P-C4' energy: -70.946
flat angles P-C4'-P energy: -57.341
tors. eta vs tors. theta energy: -96.386
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: 5, replica: 6
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1016.456703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.456703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.537223 (E_RNA)
where:
Base-Base interactions energy: -707.618
where: short stacking energy: -267.762
Base-Backbone interact. energy: -0.945
local terms energy: -309.974864
where:
bonds (distance) C4'-P energy: -53.243
bonds (distance) P-C4' energy: -66.018
flat angles C4'-P-C4' energy: -72.671
flat angles P-C4'-P energy: -43.899
tors. eta vs tors. theta energy: -74.143
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: 6, replica: 8
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -965.384624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.384624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.219963 (E_RNA)
where:
Base-Base interactions energy: -676.845
where: short stacking energy: -292.357
Base-Backbone interact. energy: -0.737
local terms energy: -288.638610
where:
bonds (distance) C4'-P energy: -56.156
bonds (distance) P-C4' energy: -51.013
flat angles C4'-P-C4' energy: -63.928
flat angles P-C4'-P energy: -43.837
tors. eta vs tors. theta energy: -73.705
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -953.605925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.605925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.664534 (E_RNA)
where:
Base-Base interactions energy: -642.906
where: short stacking energy: -274.555
Base-Backbone interact. energy: 0.351
local terms energy: -312.109853
where:
bonds (distance) C4'-P energy: -52.995
bonds (distance) P-C4' energy: -61.349
flat angles C4'-P-C4' energy: -73.416
flat angles P-C4'-P energy: -49.633
tors. eta vs tors. theta energy: -74.717
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -905.092847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.092847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.872340 (E_RNA)
where:
Base-Base interactions energy: -602.113
where: short stacking energy: -249.536
Base-Backbone interact. energy: -0.895
local terms energy: -302.864302
where:
bonds (distance) C4'-P energy: -62.666
bonds (distance) P-C4' energy: -66.762
flat angles C4'-P-C4' energy: -64.238
flat angles P-C4'-P energy: -44.882
tors. eta vs tors. theta energy: -64.316
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -845.365176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.365176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.403756 (E_RNA)
where:
Base-Base interactions energy: -586.774
where: short stacking energy: -228.146
Base-Backbone interact. energy: 1.349
local terms energy: -263.978875
where:
bonds (distance) C4'-P energy: -56.755
bonds (distance) P-C4' energy: -54.643
flat angles C4'-P-C4' energy: -57.962
flat angles P-C4'-P energy: -40.498
tors. eta vs tors. theta energy: -54.121
Dist. restrs. and SS energy: 4.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -835.878466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.878466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.539396 (E_RNA)
where:
Base-Base interactions energy: -584.984
where: short stacking energy: -238.122
Base-Backbone interact. energy: -0.226
local terms energy: -254.329160
where:
bonds (distance) C4'-P energy: -49.818
bonds (distance) P-C4' energy: -61.170
flat angles C4'-P-C4' energy: -60.619
flat angles P-C4'-P energy: -32.750
tors. eta vs tors. theta energy: -49.973
Dist. restrs. and SS energy: 3.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1249.347159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.347159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.770360 (E_RNA)
where:
Base-Base interactions energy: -877.832
where: short stacking energy: -372.831
Base-Backbone interact. energy: 2.231
local terms energy: -374.169460
where:
bonds (distance) C4'-P energy: -69.857
bonds (distance) P-C4' energy: -67.627
flat angles C4'-P-C4' energy: -78.400
flat angles P-C4'-P energy: -59.045
tors. eta vs tors. theta energy: -99.240
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1230.919296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.919296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.652709 (E_RNA)
where:
Base-Base interactions energy: -853.849
where: short stacking energy: -354.128
Base-Backbone interact. energy: -1.879
local terms energy: -375.925209
where:
bonds (distance) C4'-P energy: -65.539
bonds (distance) P-C4' energy: -65.059
flat angles C4'-P-C4' energy: -88.231
flat angles P-C4'-P energy: -58.430
tors. eta vs tors. theta energy: -98.666
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -1180.885026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.885026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.656427 (E_RNA)
where:
Base-Base interactions energy: -847.466
where: short stacking energy: -343.704
Base-Backbone interact. energy: -1.752
local terms energy: -334.438137
where:
bonds (distance) C4'-P energy: -46.467
bonds (distance) P-C4' energy: -66.916
flat angles C4'-P-C4' energy: -72.391
flat angles P-C4'-P energy: -52.447
tors. eta vs tors. theta energy: -96.217
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: 4, replica: 9
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1137.050829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.050829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.235442 (E_RNA)
where:
Base-Base interactions energy: -799.600
where: short stacking energy: -315.130
Base-Backbone interact. energy: -0.082
local terms energy: -337.553989
where:
bonds (distance) C4'-P energy: -62.438
bonds (distance) P-C4' energy: -57.116
flat angles C4'-P-C4' energy: -81.569
flat angles P-C4'-P energy: -51.302
tors. eta vs tors. theta energy: -85.130
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -969.147865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.147865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.778719 (E_RNA)
where:
Base-Base interactions energy: -659.926
where: short stacking energy: -279.069
Base-Backbone interact. energy: -1.153
local terms energy: -308.698970
where:
bonds (distance) C4'-P energy: -60.350
bonds (distance) P-C4' energy: -59.263
flat angles C4'-P-C4' energy: -69.007
flat angles P-C4'-P energy: -48.150
tors. eta vs tors. theta energy: -71.929
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -999.318548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.318548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.293041 (E_RNA)
where:
Base-Base interactions energy: -690.306
where: short stacking energy: -277.695
Base-Backbone interact. energy: -0.021
local terms energy: -310.018578
where:
bonds (distance) C4'-P energy: -54.948
bonds (distance) P-C4' energy: -63.691
flat angles C4'-P-C4' energy: -69.696
flat angles P-C4'-P energy: -50.996
tors. eta vs tors. theta energy: -70.688
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -961.923272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.923272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.593347 (E_RNA)
where:
Base-Base interactions energy: -669.220
where: short stacking energy: -287.202
Base-Backbone interact. energy: -1.816
local terms energy: -293.557141
where:
bonds (distance) C4'-P energy: -49.128
bonds (distance) P-C4' energy: -59.135
flat angles C4'-P-C4' energy: -66.129
flat angles P-C4'-P energy: -41.447
tors. eta vs tors. theta energy: -77.718
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: 8, replica: 1
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -906.598026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.598026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.460099 (E_RNA)
where:
Base-Base interactions energy: -619.924
where: short stacking energy: -256.639
Base-Backbone interact. energy: -0.825
local terms energy: -286.711102
where:
bonds (distance) C4'-P energy: -55.199
bonds (distance) P-C4' energy: -59.943
flat angles C4'-P-C4' energy: -65.884
flat angles P-C4'-P energy: -41.221
tors. eta vs tors. theta energy: -64.465
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -853.388585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.388585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.612557 (E_RNA)
where:
Base-Base interactions energy: -592.122
where: short stacking energy: -236.969
Base-Backbone interact. energy: 0.178
local terms energy: -265.668769
where:
bonds (distance) C4'-P energy: -49.793
bonds (distance) P-C4' energy: -52.592
flat angles C4'-P-C4' energy: -64.604
flat angles P-C4'-P energy: -40.560
tors. eta vs tors. theta energy: -58.119
Dist. restrs. and SS energy: 4.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -796.638661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.638661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.853244 (E_RNA)
where:
Base-Base interactions energy: -564.343
where: short stacking energy: -237.412
Base-Backbone interact. energy: 0.531
local terms energy: -234.041594
where:
bonds (distance) C4'-P energy: -41.088
bonds (distance) P-C4' energy: -54.071
flat angles C4'-P-C4' energy: -54.358
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -60.457
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1240.820416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.820416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.336807 (E_RNA)
where:
Base-Base interactions energy: -869.611
where: short stacking energy: -352.876
Base-Backbone interact. energy: 0.248
local terms energy: -372.974034
where:
bonds (distance) C4'-P energy: -65.248
bonds (distance) P-C4' energy: -72.332
flat angles C4'-P-C4' energy: -78.373
flat angles P-C4'-P energy: -58.730
tors. eta vs tors. theta energy: -98.292
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: 2, replica: 10
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1236.912691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.912691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.067710 (E_RNA)
where:
Base-Base interactions energy: -864.284
where: short stacking energy: -339.521
Base-Backbone interact. energy: -1.725
local terms energy: -371.058308
where:
bonds (distance) C4'-P energy: -71.238
bonds (distance) P-C4' energy: -71.267
flat angles C4'-P-C4' energy: -81.555
flat angles P-C4'-P energy: -46.115
tors. eta vs tors. theta energy: -100.883
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1176.714126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.714126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.444268 (E_RNA)
where:
Base-Base interactions energy: -824.352
where: short stacking energy: -320.851
Base-Backbone interact. energy: -1.667
local terms energy: -353.424999
where:
bonds (distance) C4'-P energy: -69.481
bonds (distance) P-C4' energy: -69.273
flat angles C4'-P-C4' energy: -70.709
flat angles P-C4'-P energy: -51.172
tors. eta vs tors. theta energy: -92.789
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1135.781769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.781769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.280665 (E_RNA)
where:
Base-Base interactions energy: -799.326
where: short stacking energy: -318.782
Base-Backbone interact. energy: -2.163
local terms energy: -334.791387
where:
bonds (distance) C4'-P energy: -56.637
bonds (distance) P-C4' energy: -65.607
flat angles C4'-P-C4' energy: -70.479
flat angles P-C4'-P energy: -53.913
tors. eta vs tors. theta energy: -88.154
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -993.356708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.356708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.837251 (E_RNA)
where:
Base-Base interactions energy: -674.900
where: short stacking energy: -281.810
Base-Backbone interact. energy: -0.444
local terms energy: -318.492466
where:
bonds (distance) C4'-P energy: -59.533
bonds (distance) P-C4' energy: -67.738
flat angles C4'-P-C4' energy: -72.728
flat angles P-C4'-P energy: -44.175
tors. eta vs tors. theta energy: -74.318
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -1000.439576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.439576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.013234 (E_RNA)
where:
Base-Base interactions energy: -705.170
where: short stacking energy: -282.256
Base-Backbone interact. energy: 3.370
local terms energy: -299.213946
where:
bonds (distance) C4'-P energy: -55.241
bonds (distance) P-C4' energy: -57.953
flat angles C4'-P-C4' energy: -70.969
flat angles P-C4'-P energy: -47.099
tors. eta vs tors. theta energy: -67.952
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -938.218629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.218629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.887221 (E_RNA)
where:
Base-Base interactions energy: -646.957
where: short stacking energy: -261.874
Base-Backbone interact. energy: -0.314
local terms energy: -291.616176
where:
bonds (distance) C4'-P energy: -55.068
bonds (distance) P-C4' energy: -70.826
flat angles C4'-P-C4' energy: -52.833
flat angles P-C4'-P energy: -39.680
tors. eta vs tors. theta energy: -73.209
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -946.523150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.523150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.208257 (E_RNA)
where:
Base-Base interactions energy: -656.158
where: short stacking energy: -272.691
Base-Backbone interact. energy: -0.801
local terms energy: -290.248622
where:
bonds (distance) C4'-P energy: -47.269
bonds (distance) P-C4' energy: -60.837
flat angles C4'-P-C4' energy: -64.153
flat angles P-C4'-P energy: -45.920
tors. eta vs tors. theta energy: -72.069
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -841.401938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.401938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.736456 (E_RNA)
where:
Base-Base interactions energy: -593.034
where: short stacking energy: -242.299
Base-Backbone interact. energy: 3.268
local terms energy: -254.970432
where:
bonds (distance) C4'-P energy: -47.835
bonds (distance) P-C4' energy: -51.845
flat angles C4'-P-C4' energy: -51.828
flat angles P-C4'-P energy: -37.663
tors. eta vs tors. theta energy: -65.799
Dist. restrs. and SS energy: 3.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -822.810567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.810567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.157201 (E_RNA)
where:
Base-Base interactions energy: -561.966
where: short stacking energy: -238.775
Base-Backbone interact. energy: -2.100
local terms energy: -262.226501
where:
bonds (distance) C4'-P energy: -54.864
bonds (distance) P-C4' energy: -54.383
flat angles C4'-P-C4' energy: -54.831
flat angles P-C4'-P energy: -43.367
tors. eta vs tors. theta energy: -54.781
Dist. restrs. and SS energy: 3.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1235.989382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.989382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.345084 (E_RNA)
where:
Base-Base interactions energy: -864.931
where: short stacking energy: -346.773
Base-Backbone interact. energy: -1.860
local terms energy: -369.553814
where:
bonds (distance) C4'-P energy: -63.301
bonds (distance) P-C4' energy: -74.132
flat angles C4'-P-C4' energy: -79.358
flat angles P-C4'-P energy: -53.539
tors. eta vs tors. theta energy: -99.224
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1224.523533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.523533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.129998 (E_RNA)
where:
Base-Base interactions energy: -863.473
where: short stacking energy: -343.584
Base-Backbone interact. energy: -0.600
local terms energy: -361.056844
where:
bonds (distance) C4'-P energy: -62.950
bonds (distance) P-C4' energy: -70.588
flat angles C4'-P-C4' energy: -78.478
flat angles P-C4'-P energy: -49.818
tors. eta vs tors. theta energy: -99.222
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1194.489730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.489730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.841146 (E_RNA)
where:
Base-Base interactions energy: -845.776
where: short stacking energy: -349.280
Base-Backbone interact. energy: -0.783
local terms energy: -350.281921
where:
bonds (distance) C4'-P energy: -59.651
bonds (distance) P-C4' energy: -53.910
flat angles C4'-P-C4' energy: -80.120
flat angles P-C4'-P energy: -55.499
tors. eta vs tors. theta energy: -101.102
Dist. restrs. and SS energy: 2.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1152.319425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.319425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.875831 (E_RNA)
where:
Base-Base interactions energy: -810.313
where: short stacking energy: -326.356
Base-Backbone interact. energy: -0.972
local terms energy: -341.591216
where:
bonds (distance) C4'-P energy: -63.188
bonds (distance) P-C4' energy: -64.067
flat angles C4'-P-C4' energy: -70.122
flat angles P-C4'-P energy: -49.520
tors. eta vs tors. theta energy: -94.694
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1017.198863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.198863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.712918 (E_RNA)
where:
Base-Base interactions energy: -725.807
where: short stacking energy: -292.526
Base-Backbone interact. energy: 0.537
local terms energy: -293.442670
where:
bonds (distance) C4'-P energy: -57.211
bonds (distance) P-C4' energy: -55.636
flat angles C4'-P-C4' energy: -66.211
flat angles P-C4'-P energy: -45.698
tors. eta vs tors. theta energy: -68.686
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -962.010438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.010438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.583432 (E_RNA)
where:
Base-Base interactions energy: -661.721
where: short stacking energy: -283.355
Base-Backbone interact. energy: -0.852
local terms energy: -300.010024
where:
bonds (distance) C4'-P energy: -63.565
bonds (distance) P-C4' energy: -52.095
flat angles C4'-P-C4' energy: -60.990
flat angles P-C4'-P energy: -49.890
tors. eta vs tors. theta energy: -73.471
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -945.214407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.214407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.683345 (E_RNA)
where:
Base-Base interactions energy: -633.640
where: short stacking energy: -263.912
Base-Backbone interact. energy: 0.459
local terms energy: -312.501976
where:
bonds (distance) C4'-P energy: -52.076
bonds (distance) P-C4' energy: -73.256
flat angles C4'-P-C4' energy: -66.776
flat angles P-C4'-P energy: -52.788
tors. eta vs tors. theta energy: -67.606
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -918.318000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.318000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.789039 (E_RNA)
where:
Base-Base interactions energy: -625.121
where: short stacking energy: -270.241
Base-Backbone interact. energy: -0.027
local terms energy: -293.640744
where:
bonds (distance) C4'-P energy: -53.720
bonds (distance) P-C4' energy: -61.980
flat angles C4'-P-C4' energy: -61.178
flat angles P-C4'-P energy: -49.823
tors. eta vs tors. theta energy: -66.940
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -814.117103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.117103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.199094 (E_RNA)
where:
Base-Base interactions energy: -567.370
where: short stacking energy: -223.992
Base-Backbone interact. energy: -1.040
local terms energy: -249.788618
where:
bonds (distance) C4'-P energy: -41.969
bonds (distance) P-C4' energy: -60.222
flat angles C4'-P-C4' energy: -64.117
flat angles P-C4'-P energy: -34.680
tors. eta vs tors. theta energy: -48.800
Dist. restrs. and SS energy: 4.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -803.543424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.543424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.963405 (E_RNA)
where:
Base-Base interactions energy: -556.658
where: short stacking energy: -218.292
Base-Backbone interact. energy: -1.941
local terms energy: -246.363910
where:
bonds (distance) C4'-P energy: -53.798
bonds (distance) P-C4' energy: -48.919
flat angles C4'-P-C4' energy: -61.807
flat angles P-C4'-P energy: -38.215
tors. eta vs tors. theta energy: -43.625
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1250.565215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.565215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.987891 (E_RNA)
where:
Base-Base interactions energy: -890.953
where: short stacking energy: -366.965
Base-Backbone interact. energy: 0.174
local terms energy: -360.209359
where:
bonds (distance) C4'-P energy: -61.553
bonds (distance) P-C4' energy: -59.329
flat angles C4'-P-C4' energy: -78.375
flat angles P-C4'-P energy: -54.980
tors. eta vs tors. theta energy: -105.972
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1243.574886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.574886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.744798 (E_RNA)
where:
Base-Base interactions energy: -880.519
where: short stacking energy: -354.677
Base-Backbone interact. energy: -0.495
local terms energy: -362.730583
where:
bonds (distance) C4'-P energy: -56.323
bonds (distance) P-C4' energy: -74.282
flat angles C4'-P-C4' energy: -78.456
flat angles P-C4'-P energy: -51.324
tors. eta vs tors. theta energy: -102.344
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1173.535485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.535485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.887329 (E_RNA)
where:
Base-Base interactions energy: -829.006
where: short stacking energy: -338.937
Base-Backbone interact. energy: -0.304
local terms energy: -346.577346
where:
bonds (distance) C4'-P energy: -67.131
bonds (distance) P-C4' energy: -60.634
flat angles C4'-P-C4' energy: -71.794
flat angles P-C4'-P energy: -54.012
tors. eta vs tors. theta energy: -93.007
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: 4, replica: 9
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1167.626193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.626193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.427322 (E_RNA)
where:
Base-Base interactions energy: -812.553
where: short stacking energy: -337.232
Base-Backbone interact. energy: -0.292
local terms energy: -355.582547
where:
bonds (distance) C4'-P energy: -74.858
bonds (distance) P-C4' energy: -51.842
flat angles C4'-P-C4' energy: -69.354
flat angles P-C4'-P energy: -57.523
tors. eta vs tors. theta energy: -102.005
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -1008.896116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.896116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.329576 (E_RNA)
where:
Base-Base interactions energy: -727.783
where: short stacking energy: -294.318
Base-Backbone interact. energy: -0.231
local terms energy: -281.315995
where:
bonds (distance) C4'-P energy: -51.932
bonds (distance) P-C4' energy: -51.069
flat angles C4'-P-C4' energy: -64.834
flat angles P-C4'-P energy: -45.146
tors. eta vs tors. theta energy: -68.336
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -955.266083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.266083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.536044 (E_RNA)
where:
Base-Base interactions energy: -662.948
where: short stacking energy: -272.118
Base-Backbone interact. energy: 3.693
local terms energy: -296.281216
where:
bonds (distance) C4'-P energy: -54.987
bonds (distance) P-C4' energy: -63.993
flat angles C4'-P-C4' energy: -65.653
flat angles P-C4'-P energy: -44.042
tors. eta vs tors. theta energy: -67.606
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -941.373270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.373270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.438452 (E_RNA)
where:
Base-Base interactions energy: -649.578
where: short stacking energy: -260.149
Base-Backbone interact. energy: -1.630
local terms energy: -291.230610
where:
bonds (distance) C4'-P energy: -63.154
bonds (distance) P-C4' energy: -52.643
flat angles C4'-P-C4' energy: -58.222
flat angles P-C4'-P energy: -46.153
tors. eta vs tors. theta energy: -71.059
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -900.826352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.826352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.614229 (E_RNA)
where:
Base-Base interactions energy: -614.614
where: short stacking energy: -255.363
Base-Backbone interact. energy: 3.798
local terms energy: -290.798210
where:
bonds (distance) C4'-P energy: -61.024
bonds (distance) P-C4' energy: -56.138
flat angles C4'-P-C4' energy: -59.009
flat angles P-C4'-P energy: -44.077
tors. eta vs tors. theta energy: -70.551
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -807.174773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.174773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.286023 (E_RNA)
where:
Base-Base interactions energy: -547.836
where: short stacking energy: -205.780
Base-Backbone interact. energy: -1.299
local terms energy: -264.150926
where:
bonds (distance) C4'-P energy: -48.094
bonds (distance) P-C4' energy: -61.812
flat angles C4'-P-C4' energy: -60.941
flat angles P-C4'-P energy: -44.862
tors. eta vs tors. theta energy: -48.443
Dist. restrs. and SS energy: 6.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -785.881494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.881494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.628571 (E_RNA)
where:
Base-Base interactions energy: -539.369
where: short stacking energy: -225.979
Base-Backbone interact. energy: 1.418
local terms energy: -250.676907
where:
bonds (distance) C4'-P energy: -46.823
bonds (distance) P-C4' energy: -55.162
flat angles C4'-P-C4' energy: -64.338
flat angles P-C4'-P energy: -37.503
tors. eta vs tors. theta energy: -46.851
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: 1, replica: 10
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1247.896678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.896678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.255242 (E_RNA)
where:
Base-Base interactions energy: -887.518
where: short stacking energy: -369.493
Base-Backbone interact. energy: -0.568
local terms energy: -360.168718
where:
bonds (distance) C4'-P energy: -62.282
bonds (distance) P-C4' energy: -73.884
flat angles C4'-P-C4' energy: -76.591
flat angles P-C4'-P energy: -49.803
tors. eta vs tors. theta energy: -97.609
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1228.935953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.935953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.674459 (E_RNA)
where:
Base-Base interactions energy: -872.440
where: short stacking energy: -365.984
Base-Backbone interact. energy: 1.149
local terms energy: -358.383190
where:
bonds (distance) C4'-P energy: -55.369
bonds (distance) P-C4' energy: -69.561
flat angles C4'-P-C4' energy: -77.934
flat angles P-C4'-P energy: -54.892
tors. eta vs tors. theta energy: -100.627
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1184.136889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.136889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.422297 (E_RNA)
where:
Base-Base interactions energy: -838.774
where: short stacking energy: -355.563
Base-Backbone interact. energy: -0.202
local terms energy: -346.446236
where:
bonds (distance) C4'-P energy: -67.062
bonds (distance) P-C4' energy: -59.551
flat angles C4'-P-C4' energy: -76.799
flat angles P-C4'-P energy: -44.664
tors. eta vs tors. theta energy: -98.370
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1143.237492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.237492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.803603 (E_RNA)
where:
Base-Base interactions energy: -805.771
where: short stacking energy: -338.064
Base-Backbone interact. energy: 1.787
local terms energy: -339.819598
where:
bonds (distance) C4'-P energy: -58.684
bonds (distance) P-C4' energy: -62.107
flat angles C4'-P-C4' energy: -78.622
flat angles P-C4'-P energy: -46.593
tors. eta vs tors. theta energy: -93.813
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1031.869581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.869581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.847185 (E_RNA)
where:
Base-Base interactions energy: -728.985
where: short stacking energy: -286.020
Base-Backbone interact. energy: -0.790
local terms energy: -304.072439
where:
bonds (distance) C4'-P energy: -62.928
bonds (distance) P-C4' energy: -66.410
flat angles C4'-P-C4' energy: -66.431
flat angles P-C4'-P energy: -42.141
tors. eta vs tors. theta energy: -66.162
Dist. restrs. and SS energy: 1.978 (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: 8
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -960.340614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.340614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.770869 (E_RNA)
where:
Base-Base interactions energy: -665.435
where: short stacking energy: -280.170
Base-Backbone interact. energy: -0.699
local terms energy: -294.636030
where:
bonds (distance) C4'-P energy: -72.583
bonds (distance) P-C4' energy: -58.463
flat angles C4'-P-C4' energy: -55.747
flat angles P-C4'-P energy: -39.974
tors. eta vs tors. theta energy: -67.869
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -938.053295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.053295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.011872 (E_RNA)
where:
Base-Base interactions energy: -648.729
where: short stacking energy: -272.718
Base-Backbone interact. energy: -0.865
local terms energy: -289.417612
where:
bonds (distance) C4'-P energy: -60.422
bonds (distance) P-C4' energy: -53.913
flat angles C4'-P-C4' energy: -71.465
flat angles P-C4'-P energy: -40.534
tors. eta vs tors. theta energy: -63.083
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -874.633658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.633658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.855043 (E_RNA)
where:
Base-Base interactions energy: -598.829
where: short stacking energy: -241.926
Base-Backbone interact. energy: 1.127
local terms energy: -278.153013
where:
bonds (distance) C4'-P energy: -53.690
bonds (distance) P-C4' energy: -73.109
flat angles C4'-P-C4' energy: -65.752
flat angles P-C4'-P energy: -39.632
tors. eta vs tors. theta energy: -45.970
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -814.195596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.195596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.515844 (E_RNA)
where:
Base-Base interactions energy: -570.662
where: short stacking energy: -223.515
Base-Backbone interact. energy: -0.229
local terms energy: -247.273795
where:
bonds (distance) C4'-P energy: -54.971
bonds (distance) P-C4' energy: -57.625
flat angles C4'-P-C4' energy: -62.221
flat angles P-C4'-P energy: -24.663
tors. eta vs tors. theta energy: -47.793
Dist. restrs. and SS energy: 3.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -811.055098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.055098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.818249 (E_RNA)
where:
Base-Base interactions energy: -574.773
where: short stacking energy: -240.910
Base-Backbone interact. energy: -0.170
local terms energy: -238.874964
where:
bonds (distance) C4'-P energy: -44.194
bonds (distance) P-C4' energy: -59.137
flat angles C4'-P-C4' energy: -57.872
flat angles P-C4'-P energy: -26.627
tors. eta vs tors. theta energy: -51.045
Dist. restrs. and SS energy: 2.763 (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: 10
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1238.091175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.091175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.451171 (E_RNA)
where:
Base-Base interactions energy: -877.594
where: short stacking energy: -361.790
Base-Backbone interact. energy: -2.937
local terms energy: -357.919489
where:
bonds (distance) C4'-P energy: -72.727
bonds (distance) P-C4' energy: -61.973
flat angles C4'-P-C4' energy: -79.739
flat angles P-C4'-P energy: -42.498
tors. eta vs tors. theta energy: -100.982
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1259.577736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.577736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.147960 (E_RNA)
where:
Base-Base interactions energy: -882.977
where: short stacking energy: -360.467
Base-Backbone interact. energy: 0.226
local terms energy: -377.397502
where:
bonds (distance) C4'-P energy: -68.616
bonds (distance) P-C4' energy: -69.830
flat angles C4'-P-C4' energy: -79.774
flat angles P-C4'-P energy: -55.693
tors. eta vs tors. theta energy: -103.485
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1190.849544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.849544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.169176 (E_RNA)
where:
Base-Base interactions energy: -842.642
where: short stacking energy: -331.258
Base-Backbone interact. energy: -1.613
local terms energy: -346.913745
where:
bonds (distance) C4'-P energy: -64.145
bonds (distance) P-C4' energy: -62.380
flat angles C4'-P-C4' energy: -69.763
flat angles P-C4'-P energy: -51.913
tors. eta vs tors. theta energy: -98.712
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1136.697094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.697094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.707211 (E_RNA)
where:
Base-Base interactions energy: -788.762
where: short stacking energy: -325.534
Base-Backbone interact. energy: -0.526
local terms energy: -348.419529
where:
bonds (distance) C4'-P energy: -74.572
bonds (distance) P-C4' energy: -63.979
flat angles C4'-P-C4' energy: -67.629
flat angles P-C4'-P energy: -47.662
tors. eta vs tors. theta energy: -94.578
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -1052.340519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.340519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.256195 (E_RNA)
where:
Base-Base interactions energy: -739.794
where: short stacking energy: -303.123
Base-Backbone interact. energy: -0.134
local terms energy: -317.157235
where:
bonds (distance) C4'-P energy: -64.379
bonds (distance) P-C4' energy: -66.024
flat angles C4'-P-C4' energy: -68.387
flat angles P-C4'-P energy: -46.674
tors. eta vs tors. theta energy: -71.693
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1000.593242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.593242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.887636 (E_RNA)
where:
Base-Base interactions energy: -672.976
where: short stacking energy: -273.375
Base-Backbone interact. energy: -2.186
local terms energy: -326.807254
where:
bonds (distance) C4'-P energy: -63.344
bonds (distance) P-C4' energy: -61.093
flat angles C4'-P-C4' energy: -73.788
flat angles P-C4'-P energy: -50.912
tors. eta vs tors. theta energy: -77.670
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -927.864494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.864494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.125512 (E_RNA)
where:
Base-Base interactions energy: -650.152
where: short stacking energy: -264.648
Base-Backbone interact. energy: -0.784
local terms energy: -277.189526
where:
bonds (distance) C4'-P energy: -44.822
bonds (distance) P-C4' energy: -64.156
flat angles C4'-P-C4' energy: -59.973
flat angles P-C4'-P energy: -39.718
tors. eta vs tors. theta energy: -68.521
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -917.555444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.555444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.815998 (E_RNA)
where:
Base-Base interactions energy: -634.561
where: short stacking energy: -258.591
Base-Backbone interact. energy: -0.949
local terms energy: -283.305933
where:
bonds (distance) C4'-P energy: -52.149
bonds (distance) P-C4' energy: -57.216
flat angles C4'-P-C4' energy: -63.710
flat angles P-C4'-P energy: -44.991
tors. eta vs tors. theta energy: -65.240
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -816.690272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.690272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.599872 (E_RNA)
where:
Base-Base interactions energy: -574.899
where: short stacking energy: -222.894
Base-Backbone interact. energy: 0.017
local terms energy: -242.717549
where:
bonds (distance) C4'-P energy: -48.160
bonds (distance) P-C4' energy: -64.376
flat angles C4'-P-C4' energy: -40.789
flat angles P-C4'-P energy: -42.682
tors. eta vs tors. theta energy: -46.709
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -776.690639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.690639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.540841 (E_RNA)
where:
Base-Base interactions energy: -564.166
where: short stacking energy: -239.227
Base-Backbone interact. energy: 1.205
local terms energy: -222.579859
where:
bonds (distance) C4'-P energy: -52.885
bonds (distance) P-C4' energy: -49.218
flat angles C4'-P-C4' energy: -45.406
flat angles P-C4'-P energy: -36.112
tors. eta vs tors. theta energy: -38.959
Dist. restrs. and SS energy: 8.850 (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: 402
Temperature: 0.900000
Total energy: -1259.497780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.497780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.276855 (E_RNA)
where:
Base-Base interactions energy: -887.112
where: short stacking energy: -364.108
Base-Backbone interact. energy: -0.627
local terms energy: -372.537945
where:
bonds (distance) C4'-P energy: -70.980
bonds (distance) P-C4' energy: -71.375
flat angles C4'-P-C4' energy: -74.405
flat angles P-C4'-P energy: -52.734
tors. eta vs tors. theta energy: -103.044
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1227.498498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.498498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.159020 (E_RNA)
where:
Base-Base interactions energy: -860.096
where: short stacking energy: -355.354
Base-Backbone interact. energy: -2.980
local terms energy: -365.082731
where:
bonds (distance) C4'-P energy: -69.358
bonds (distance) P-C4' energy: -69.066
flat angles C4'-P-C4' energy: -77.184
flat angles P-C4'-P energy: -47.708
tors. eta vs tors. theta energy: -101.766
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1151.614680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.614680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.689213 (E_RNA)
where:
Base-Base interactions energy: -810.350
where: short stacking energy: -332.365
Base-Backbone interact. energy: -0.909
local terms energy: -342.430646
where:
bonds (distance) C4'-P energy: -61.206
bonds (distance) P-C4' energy: -61.359
flat angles C4'-P-C4' energy: -82.537
flat angles P-C4'-P energy: -48.329
tors. eta vs tors. theta energy: -89.001
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1131.872209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.872209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.499056 (E_RNA)
where:
Base-Base interactions energy: -793.600
where: short stacking energy: -335.275
Base-Backbone interact. energy: 5.331
local terms energy: -344.230572
where:
bonds (distance) C4'-P energy: -64.239
bonds (distance) P-C4' energy: -68.091
flat angles C4'-P-C4' energy: -61.641
flat angles P-C4'-P energy: -58.904
tors. eta vs tors. theta energy: -91.356
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -1045.284487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.284487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.925595 (E_RNA)
where:
Base-Base interactions energy: -723.985
where: short stacking energy: -306.963
Base-Backbone interact. energy: -0.810
local terms energy: -321.341703
where:
bonds (distance) C4'-P energy: -53.638
bonds (distance) P-C4' energy: -66.930
flat angles C4'-P-C4' energy: -67.624
flat angles P-C4'-P energy: -47.577
tors. eta vs tors. theta energy: -85.573
Dist. restrs. and SS energy: 0.641 (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: 1
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -957.827087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.827087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.984151 (E_RNA)
where:
Base-Base interactions energy: -645.345
where: short stacking energy: -277.223
Base-Backbone interact. energy: -0.469
local terms energy: -314.169928
where:
bonds (distance) C4'-P energy: -62.513
bonds (distance) P-C4' energy: -59.114
flat angles C4'-P-C4' energy: -66.084
flat angles P-C4'-P energy: -53.237
tors. eta vs tors. theta energy: -73.222
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: 7, replica: 8
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -938.092357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.092357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.626078 (E_RNA)
where:
Base-Base interactions energy: -644.046
where: short stacking energy: -259.557
Base-Backbone interact. energy: -1.347
local terms energy: -293.233366
where:
bonds (distance) C4'-P energy: -62.244
bonds (distance) P-C4' energy: -54.541
flat angles C4'-P-C4' energy: -66.954
flat angles P-C4'-P energy: -51.183
tors. eta vs tors. theta energy: -58.312
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -889.728506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.728506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.758166 (E_RNA)
where:
Base-Base interactions energy: -616.723
where: short stacking energy: -245.120
Base-Backbone interact. energy: -1.557
local terms energy: -272.478138
where:
bonds (distance) C4'-P energy: -55.057
bonds (distance) P-C4' energy: -52.938
flat angles C4'-P-C4' energy: -66.449
flat angles P-C4'-P energy: -42.224
tors. eta vs tors. theta energy: -55.809
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -826.610189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.610189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.879800 (E_RNA)
where:
Base-Base interactions energy: -565.349
where: short stacking energy: -226.261
Base-Backbone interact. energy: -0.958
local terms energy: -261.572512
where:
bonds (distance) C4'-P energy: -50.842
bonds (distance) P-C4' energy: -56.741
flat angles C4'-P-C4' energy: -60.452
flat angles P-C4'-P energy: -43.325
tors. eta vs tors. theta energy: -50.212
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -784.075810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.075810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.809812 (E_RNA)
where:
Base-Base interactions energy: -541.539
where: short stacking energy: -212.618
Base-Backbone interact. energy: -2.908
local terms energy: -246.362395
where:
bonds (distance) C4'-P energy: -38.027
bonds (distance) P-C4' energy: -64.540
flat angles C4'-P-C4' energy: -56.937
flat angles P-C4'-P energy: -33.818
tors. eta vs tors. theta energy: -53.041
Dist. restrs. and SS energy: 6.734 (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: 403
Temperature: 0.900000
Total energy: -1285.065769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.065769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.352976 (E_RNA)
where:
Base-Base interactions energy: -905.337
where: short stacking energy: -383.718
Base-Backbone interact. energy: -0.336
local terms energy: -380.680068
where:
bonds (distance) C4'-P energy: -63.807
bonds (distance) P-C4' energy: -71.279
flat angles C4'-P-C4' energy: -81.397
flat angles P-C4'-P energy: -53.412
tors. eta vs tors. theta energy: -110.785
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: 2, replica: 10
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1208.175241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.175241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.948754 (E_RNA)
where:
Base-Base interactions energy: -869.185
where: short stacking energy: -336.444
Base-Backbone interact. energy: 0.693
local terms energy: -340.456090
where:
bonds (distance) C4'-P energy: -62.244
bonds (distance) P-C4' energy: -63.569
flat angles C4'-P-C4' energy: -72.518
flat angles P-C4'-P energy: -43.966
tors. eta vs tors. theta energy: -98.158
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1192.622334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.622334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.364839 (E_RNA)
where:
Base-Base interactions energy: -850.442
where: short stacking energy: -337.598
Base-Backbone interact. energy: -1.814
local terms energy: -343.109323
where:
bonds (distance) C4'-P energy: -56.595
bonds (distance) P-C4' energy: -62.314
flat angles C4'-P-C4' energy: -76.119
flat angles P-C4'-P energy: -55.802
tors. eta vs tors. theta energy: -92.278
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: 9
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1131.479338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.479338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.512704 (E_RNA)
where:
Base-Base interactions energy: -788.626
where: short stacking energy: -321.706
Base-Backbone interact. energy: -1.742
local terms energy: -342.144870
where:
bonds (distance) C4'-P energy: -56.787
bonds (distance) P-C4' energy: -75.249
flat angles C4'-P-C4' energy: -74.758
flat angles P-C4'-P energy: -49.040
tors. eta vs tors. theta energy: -86.311
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -1026.496295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.496295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.262060 (E_RNA)
where:
Base-Base interactions energy: -709.715
where: short stacking energy: -277.590
Base-Backbone interact. energy: -1.136
local terms energy: -316.410622
where:
bonds (distance) C4'-P energy: -68.347
bonds (distance) P-C4' energy: -48.679
flat angles C4'-P-C4' energy: -79.087
flat angles P-C4'-P energy: -46.338
tors. eta vs tors. theta energy: -73.960
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -981.984728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.984728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.430248 (E_RNA)
where:
Base-Base interactions energy: -673.071
where: short stacking energy: -301.275
Base-Backbone interact. energy: 2.538
local terms energy: -311.897264
where:
bonds (distance) C4'-P energy: -58.206
bonds (distance) P-C4' energy: -65.342
flat angles C4'-P-C4' energy: -67.213
flat angles P-C4'-P energy: -37.179
tors. eta vs tors. theta energy: -83.957
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -932.490406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.490406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.191573 (E_RNA)
where:
Base-Base interactions energy: -642.444
where: short stacking energy: -276.646
Base-Backbone interact. energy: -1.868
local terms energy: -288.879474
where:
bonds (distance) C4'-P energy: -64.544
bonds (distance) P-C4' energy: -55.660
flat angles C4'-P-C4' energy: -52.544
flat angles P-C4'-P energy: -47.627
tors. eta vs tors. theta energy: -68.503
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -882.918215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.918215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.931415 (E_RNA)
where:
Base-Base interactions energy: -607.351
where: short stacking energy: -239.665
Base-Backbone interact. energy: -0.248
local terms energy: -277.939471
where:
bonds (distance) C4'-P energy: -55.817
bonds (distance) P-C4' energy: -56.086
flat angles C4'-P-C4' energy: -67.951
flat angles P-C4'-P energy: -35.044
tors. eta vs tors. theta energy: -63.041
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -805.143973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.143973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.038830 (E_RNA)
where:
Base-Base interactions energy: -551.167
where: short stacking energy: -221.320
Base-Backbone interact. energy: -1.374
local terms energy: -254.497387
where:
bonds (distance) C4'-P energy: -55.970
bonds (distance) P-C4' energy: -60.705
flat angles C4'-P-C4' energy: -60.580
flat angles P-C4'-P energy: -28.748
tors. eta vs tors. theta energy: -48.495
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: 10, replica: 5
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -838.294313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.294313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.858165 (E_RNA)
where:
Base-Base interactions energy: -595.937
where: short stacking energy: -245.329
Base-Backbone interact. energy: -0.939
local terms energy: -241.981653
where:
bonds (distance) C4'-P energy: -53.763
bonds (distance) P-C4' energy: -44.791
flat angles C4'-P-C4' energy: -62.703
flat angles P-C4'-P energy: -30.217
tors. eta vs tors. theta energy: -50.508
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1267.019503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.019503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.662187 (E_RNA)
where:
Base-Base interactions energy: -891.090
where: short stacking energy: -374.216
Base-Backbone interact. energy: -0.119
local terms energy: -376.453464
where:
bonds (distance) C4'-P energy: -64.448
bonds (distance) P-C4' energy: -77.473
flat angles C4'-P-C4' energy: -72.071
flat angles P-C4'-P energy: -50.475
tors. eta vs tors. theta energy: -111.987
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1209.402411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.402411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.055548 (E_RNA)
where:
Base-Base interactions energy: -851.311
where: short stacking energy: -336.004
Base-Backbone interact. energy: -1.431
local terms energy: -357.313571
where:
bonds (distance) C4'-P energy: -69.115
bonds (distance) P-C4' energy: -67.247
flat angles C4'-P-C4' energy: -74.870
flat angles P-C4'-P energy: -49.354
tors. eta vs tors. theta energy: -96.729
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1172.430252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.430252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.685113 (E_RNA)
where:
Base-Base interactions energy: -827.146
where: short stacking energy: -317.824
Base-Backbone interact. energy: -1.418
local terms energy: -346.120993
where:
bonds (distance) C4'-P energy: -67.378
bonds (distance) P-C4' energy: -68.642
flat angles C4'-P-C4' energy: -69.757
flat angles P-C4'-P energy: -48.919
tors. eta vs tors. theta energy: -91.424
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1126.882524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.882524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.269096 (E_RNA)
where:
Base-Base interactions energy: -803.729
where: short stacking energy: -316.854
Base-Backbone interact. energy: -0.944
local terms energy: -322.596586
where:
bonds (distance) C4'-P energy: -61.036
bonds (distance) P-C4' energy: -53.264
flat angles C4'-P-C4' energy: -66.960
flat angles P-C4'-P energy: -49.737
tors. eta vs tors. theta energy: -91.600
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1047.938495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.938495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.522739 (E_RNA)
where:
Base-Base interactions energy: -739.950
where: short stacking energy: -309.592
Base-Backbone interact. energy: -1.152
local terms energy: -307.420979
where:
bonds (distance) C4'-P energy: -61.277
bonds (distance) P-C4' energy: -64.422
flat angles C4'-P-C4' energy: -67.591
flat angles P-C4'-P energy: -40.264
tors. eta vs tors. theta energy: -73.867
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -1007.403945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.403945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.724237 (E_RNA)
where:
Base-Base interactions energy: -671.260
where: short stacking energy: -273.586
Base-Backbone interact. energy: -1.453
local terms energy: -335.011112
where:
bonds (distance) C4'-P energy: -51.420
bonds (distance) P-C4' energy: -66.027
flat angles C4'-P-C4' energy: -79.272
flat angles P-C4'-P energy: -47.918
tors. eta vs tors. theta energy: -90.375
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -946.662382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.662382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.265932 (E_RNA)
where:
Base-Base interactions energy: -658.208
where: short stacking energy: -259.971
Base-Backbone interact. energy: -0.797
local terms energy: -290.260697
where:
bonds (distance) C4'-P energy: -58.560
bonds (distance) P-C4' energy: -59.568
flat angles C4'-P-C4' energy: -54.244
flat angles P-C4'-P energy: -47.165
tors. eta vs tors. theta energy: -70.724
Dist. restrs. and SS energy: 2.604 (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: 2
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -904.422753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.422753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.425637 (E_RNA)
where:
Base-Base interactions energy: -631.740
where: short stacking energy: -268.793
Base-Backbone interact. energy: 2.498
local terms energy: -276.183762
where:
bonds (distance) C4'-P energy: -53.856
bonds (distance) P-C4' energy: -66.874
flat angles C4'-P-C4' energy: -53.728
flat angles P-C4'-P energy: -41.588
tors. eta vs tors. theta energy: -60.138
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -840.174160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.174160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.739161 (E_RNA)
where:
Base-Base interactions energy: -588.320
where: short stacking energy: -262.502
Base-Backbone interact. energy: 2.457
local terms energy: -255.976480
where:
bonds (distance) C4'-P energy: -45.097
bonds (distance) P-C4' energy: -49.802
flat angles C4'-P-C4' energy: -64.039
flat angles P-C4'-P energy: -36.860
tors. eta vs tors. theta energy: -60.179
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -803.436505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.436505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.374118 (E_RNA)
where:
Base-Base interactions energy: -580.451
where: short stacking energy: -233.545
Base-Backbone interact. energy: 0.683
local terms energy: -225.606213
where:
bonds (distance) C4'-P energy: -41.553
bonds (distance) P-C4' energy: -55.155
flat angles C4'-P-C4' energy: -48.847
flat angles P-C4'-P energy: -22.304
tors. eta vs tors. theta energy: -57.747
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: 1, replica: 7
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1268.013096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.013096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.458160 (E_RNA)
where:
Base-Base interactions energy: -882.936
where: short stacking energy: -377.311
Base-Backbone interact. energy: 0.689
local terms energy: -386.210935
where:
bonds (distance) C4'-P energy: -71.879
bonds (distance) P-C4' energy: -68.959
flat angles C4'-P-C4' energy: -83.023
flat angles P-C4'-P energy: -52.793
tors. eta vs tors. theta energy: -109.557
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1236.054355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.054355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.631217 (E_RNA)
where:
Base-Base interactions energy: -888.690
where: short stacking energy: -359.020
Base-Backbone interact. energy: 2.060
local terms energy: -350.001156
where:
bonds (distance) C4'-P energy: -57.724
bonds (distance) P-C4' energy: -67.651
flat angles C4'-P-C4' energy: -75.311
flat angles P-C4'-P energy: -47.743
tors. eta vs tors. theta energy: -101.572
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1174.016086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.016086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.618012 (E_RNA)
where:
Base-Base interactions energy: -823.361
where: short stacking energy: -332.798
Base-Backbone interact. energy: -0.472
local terms energy: -352.784302
where:
bonds (distance) C4'-P energy: -69.394
bonds (distance) P-C4' energy: -59.079
flat angles C4'-P-C4' energy: -77.091
flat angles P-C4'-P energy: -49.097
tors. eta vs tors. theta energy: -98.124
Dist. restrs. and SS energy: 2.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -1146.152798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.152798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.934750 (E_RNA)
where:
Base-Base interactions energy: -818.224
where: short stacking energy: -348.348
Base-Backbone interact. energy: -0.916
local terms energy: -327.795098
where:
bonds (distance) C4'-P energy: -49.390
bonds (distance) P-C4' energy: -60.557
flat angles C4'-P-C4' energy: -77.665
flat angles P-C4'-P energy: -39.203
tors. eta vs tors. theta energy: -100.981
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1045.043464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.043464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.304881 (E_RNA)
where:
Base-Base interactions energy: -727.093
where: short stacking energy: -302.187
Base-Backbone interact. energy: -1.690
local terms energy: -316.522224
where:
bonds (distance) C4'-P energy: -63.043
bonds (distance) P-C4' energy: -51.767
flat angles C4'-P-C4' energy: -73.124
flat angles P-C4'-P energy: -50.131
tors. eta vs tors. theta energy: -78.458
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -987.265176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.265176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.158264 (E_RNA)
where:
Base-Base interactions energy: -699.631
where: short stacking energy: -277.122
Base-Backbone interact. energy: -0.632
local terms energy: -287.895016
where:
bonds (distance) C4'-P energy: -53.205
bonds (distance) P-C4' energy: -61.087
flat angles C4'-P-C4' energy: -58.654
flat angles P-C4'-P energy: -42.124
tors. eta vs tors. theta energy: -72.825
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -942.040745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.040745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.647739 (E_RNA)
where:
Base-Base interactions energy: -664.229
where: short stacking energy: -272.091
Base-Backbone interact. energy: -0.563
local terms energy: -277.856056
where:
bonds (distance) C4'-P energy: -57.821
bonds (distance) P-C4' energy: -58.844
flat angles C4'-P-C4' energy: -61.910
flat angles P-C4'-P energy: -34.830
tors. eta vs tors. theta energy: -64.451
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -882.917159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.917159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.034991 (E_RNA)
where:
Base-Base interactions energy: -602.519
where: short stacking energy: -240.241
Base-Backbone interact. energy: 1.674
local terms energy: -283.190579
where:
bonds (distance) C4'-P energy: -65.456
bonds (distance) P-C4' energy: -60.584
flat angles C4'-P-C4' energy: -54.513
flat angles P-C4'-P energy: -45.452
tors. eta vs tors. theta energy: -57.186
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -838.084547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.084547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.618927 (E_RNA)
where:
Base-Base interactions energy: -582.788
where: short stacking energy: -224.580
Base-Backbone interact. energy: -2.896
local terms energy: -254.935285
where:
bonds (distance) C4'-P energy: -48.673
bonds (distance) P-C4' energy: -58.541
flat angles C4'-P-C4' energy: -58.624
flat angles P-C4'-P energy: -34.856
tors. eta vs tors. theta energy: -54.240
Dist. restrs. and SS energy: 2.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -814.211988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.211988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.517029 (E_RNA)
where:
Base-Base interactions energy: -547.632
where: short stacking energy: -223.957
Base-Backbone interact. energy: -0.208
local terms energy: -269.677239
where:
bonds (distance) C4'-P energy: -52.936
bonds (distance) P-C4' energy: -64.561
flat angles C4'-P-C4' energy: -59.001
flat angles P-C4'-P energy: -41.362
tors. eta vs tors. theta energy: -51.818
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: 1, replica: 7
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1250.810486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.810486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.719366 (E_RNA)
where:
Base-Base interactions energy: -884.303
where: short stacking energy: -365.463
Base-Backbone interact. energy: -1.513
local terms energy: -365.903279
where:
bonds (distance) C4'-P energy: -61.648
bonds (distance) P-C4' energy: -69.038
flat angles C4'-P-C4' energy: -74.677
flat angles P-C4'-P energy: -56.183
tors. eta vs tors. theta energy: -104.357
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1216.479832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.479832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.865444 (E_RNA)
where:
Base-Base interactions energy: -864.524
where: short stacking energy: -345.842
Base-Backbone interact. energy: 0.129
local terms energy: -352.478047
where:
bonds (distance) C4'-P energy: -66.907
bonds (distance) P-C4' energy: -58.816
flat angles C4'-P-C4' energy: -71.498
flat angles P-C4'-P energy: -56.252
tors. eta vs tors. theta energy: -99.005
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1143.860153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.860153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.826995 (E_RNA)
where:
Base-Base interactions energy: -812.366
where: short stacking energy: -341.454
Base-Backbone interact. energy: 0.146
local terms energy: -332.607578
where:
bonds (distance) C4'-P energy: -61.760
bonds (distance) P-C4' energy: -64.976
flat angles C4'-P-C4' energy: -67.895
flat angles P-C4'-P energy: -44.860
tors. eta vs tors. theta energy: -93.117
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1132.413668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.413668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.003798 (E_RNA)
where:
Base-Base interactions energy: -778.468
where: short stacking energy: -331.171
Base-Backbone interact. energy: -1.932
local terms energy: -352.604111
where:
bonds (distance) C4'-P energy: -59.779
bonds (distance) P-C4' energy: -65.997
flat angles C4'-P-C4' energy: -74.663
flat angles P-C4'-P energy: -59.200
tors. eta vs tors. theta energy: -92.966
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1019.085802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.085802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.833283 (E_RNA)
where:
Base-Base interactions energy: -720.145
where: short stacking energy: -307.153
Base-Backbone interact. energy: -2.050
local terms energy: -297.637832
where:
bonds (distance) C4'-P energy: -51.497
bonds (distance) P-C4' energy: -51.852
flat angles C4'-P-C4' energy: -67.572
flat angles P-C4'-P energy: -51.348
tors. eta vs tors. theta energy: -75.370
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -999.663625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.663625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.356793 (E_RNA)
where:
Base-Base interactions energy: -697.078
where: short stacking energy: -284.793
Base-Backbone interact. energy: 0.485
local terms energy: -303.763594
where:
bonds (distance) C4'-P energy: -52.361
bonds (distance) P-C4' energy: -63.025
flat angles C4'-P-C4' energy: -62.975
flat angles P-C4'-P energy: -47.770
tors. eta vs tors. theta energy: -77.633
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -957.868934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.868934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.828941 (E_RNA)
where:
Base-Base interactions energy: -659.644
where: short stacking energy: -265.322
Base-Backbone interact. energy: -1.629
local terms energy: -297.555139
where:
bonds (distance) C4'-P energy: -56.125
bonds (distance) P-C4' energy: -53.452
flat angles C4'-P-C4' energy: -69.082
flat angles P-C4'-P energy: -42.982
tors. eta vs tors. theta energy: -75.915
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -875.488314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.488314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.726319 (E_RNA)
where:
Base-Base interactions energy: -572.037
where: short stacking energy: -240.430
Base-Backbone interact. energy: -0.434
local terms energy: -304.255607
where:
bonds (distance) C4'-P energy: -61.101
bonds (distance) P-C4' energy: -65.921
flat angles C4'-P-C4' energy: -76.753
flat angles P-C4'-P energy: -38.382
tors. eta vs tors. theta energy: -62.098
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -835.304838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.304838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.626584 (E_RNA)
where:
Base-Base interactions energy: -574.592
where: short stacking energy: -222.713
Base-Backbone interact. energy: -2.199
local terms energy: -259.835713
where:
bonds (distance) C4'-P energy: -60.564
bonds (distance) P-C4' energy: -59.643
flat angles C4'-P-C4' energy: -63.477
flat angles P-C4'-P energy: -34.393
tors. eta vs tors. theta energy: -41.758
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: 10, replica: 3
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -809.318666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.318666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.667432 (E_RNA)
where:
Base-Base interactions energy: -569.327
where: short stacking energy: -227.994
Base-Backbone interact. energy: 1.282
local terms energy: -242.622695
where:
bonds (distance) C4'-P energy: -47.067
bonds (distance) P-C4' energy: -49.526
flat angles C4'-P-C4' energy: -60.447
flat angles P-C4'-P energy: -33.584
tors. eta vs tors. theta energy: -51.998
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: 1, replica: 7
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1258.853558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.853558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.264020 (E_RNA)
where:
Base-Base interactions energy: -904.952
where: short stacking energy: -354.808
Base-Backbone interact. energy: -1.004
local terms energy: -353.308160
where:
bonds (distance) C4'-P energy: -61.157
bonds (distance) P-C4' energy: -65.376
flat angles C4'-P-C4' energy: -82.539
flat angles P-C4'-P energy: -40.094
tors. eta vs tors. theta energy: -104.142
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1196.637613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.637613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.511239 (E_RNA)
where:
Base-Base interactions energy: -831.846
where: short stacking energy: -339.391
Base-Backbone interact. energy: -0.780
local terms energy: -364.885930
where:
bonds (distance) C4'-P energy: -64.778
bonds (distance) P-C4' energy: -68.833
flat angles C4'-P-C4' energy: -79.302
flat angles P-C4'-P energy: -53.591
tors. eta vs tors. theta energy: -98.381
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1182.952339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.952339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.573246 (E_RNA)
where:
Base-Base interactions energy: -831.740
where: short stacking energy: -337.625
Base-Backbone interact. energy: -2.509
local terms energy: -349.324026
where:
bonds (distance) C4'-P energy: -65.724
bonds (distance) P-C4' energy: -62.506
flat angles C4'-P-C4' energy: -78.374
flat angles P-C4'-P energy: -46.887
tors. eta vs tors. theta energy: -95.834
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1103.650946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.650946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.177778 (E_RNA)
where:
Base-Base interactions energy: -775.134
where: short stacking energy: -311.554
Base-Backbone interact. energy: -0.794
local terms energy: -328.249243
where:
bonds (distance) C4'-P energy: -64.227
bonds (distance) P-C4' energy: -62.528
flat angles C4'-P-C4' energy: -70.276
flat angles P-C4'-P energy: -44.661
tors. eta vs tors. theta energy: -86.557
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1050.252867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.252867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.578011 (E_RNA)
where:
Base-Base interactions energy: -735.309
where: short stacking energy: -295.114
Base-Backbone interact. energy: -0.912
local terms energy: -315.361901
where:
bonds (distance) C4'-P energy: -61.793
bonds (distance) P-C4' energy: -58.716
flat angles C4'-P-C4' energy: -65.684
flat angles P-C4'-P energy: -53.229
tors. eta vs tors. theta energy: -75.940
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -987.212705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.212705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.181032 (E_RNA)
where:
Base-Base interactions energy: -660.865
where: short stacking energy: -285.307
Base-Backbone interact. energy: -1.032
local terms energy: -326.284164
where:
bonds (distance) C4'-P energy: -54.769
bonds (distance) P-C4' energy: -71.480
flat angles C4'-P-C4' energy: -70.315
flat angles P-C4'-P energy: -51.123
tors. eta vs tors. theta energy: -78.598
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: 8
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -951.611777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.611777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.799898 (E_RNA)
where:
Base-Base interactions energy: -666.364
where: short stacking energy: -264.093
Base-Backbone interact. energy: 0.140
local terms energy: -286.575244
where:
bonds (distance) C4'-P energy: -42.198
bonds (distance) P-C4' energy: -66.673
flat angles C4'-P-C4' energy: -61.806
flat angles P-C4'-P energy: -52.427
tors. eta vs tors. theta energy: -63.471
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -917.612245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.612245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.531407 (E_RNA)
where:
Base-Base interactions energy: -631.608
where: short stacking energy: -252.906
Base-Backbone interact. energy: 2.100
local terms energy: -289.023331
where:
bonds (distance) C4'-P energy: -50.102
bonds (distance) P-C4' energy: -54.962
flat angles C4'-P-C4' energy: -60.852
flat angles P-C4'-P energy: -50.747
tors. eta vs tors. theta energy: -72.360
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -830.856719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.856719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.457722 (E_RNA)
where:
Base-Base interactions energy: -576.397
where: short stacking energy: -246.095
Base-Backbone interact. energy: 0.383
local terms energy: -259.443331
where:
bonds (distance) C4'-P energy: -64.216
bonds (distance) P-C4' energy: -62.506
flat angles C4'-P-C4' energy: -50.330
flat angles P-C4'-P energy: -32.099
tors. eta vs tors. theta energy: -50.291
Dist. restrs. and SS energy: 4.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -796.808649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.808649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.617232 (E_RNA)
where:
Base-Base interactions energy: -550.991
where: short stacking energy: -222.936
Base-Backbone interact. energy: -1.531
local terms energy: -246.095150
where:
bonds (distance) C4'-P energy: -59.685
bonds (distance) P-C4' energy: -37.619
flat angles C4'-P-C4' energy: -61.717
flat angles P-C4'-P energy: -39.114
tors. eta vs tors. theta energy: -47.960
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: 1, replica: 7
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1253.108977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.108977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.848379 (E_RNA)
where:
Base-Base interactions energy: -886.723
where: short stacking energy: -353.301
Base-Backbone interact. energy: 0.001
local terms energy: -367.126152
where:
bonds (distance) C4'-P energy: -61.479
bonds (distance) P-C4' energy: -76.115
flat angles C4'-P-C4' energy: -79.019
flat angles P-C4'-P energy: -52.134
tors. eta vs tors. theta energy: -98.380
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1182.927541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.927541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.341266 (E_RNA)
where:
Base-Base interactions energy: -818.248
where: short stacking energy: -346.482
Base-Backbone interact. energy: -1.527
local terms energy: -363.566660
where:
bonds (distance) C4'-P energy: -62.107
bonds (distance) P-C4' energy: -69.331
flat angles C4'-P-C4' energy: -82.896
flat angles P-C4'-P energy: -51.747
tors. eta vs tors. theta energy: -97.485
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1192.130435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.130435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.759204 (E_RNA)
where:
Base-Base interactions energy: -848.065
where: short stacking energy: -333.678
Base-Backbone interact. energy: 0.443
local terms energy: -345.137346
where:
bonds (distance) C4'-P energy: -69.442
bonds (distance) P-C4' energy: -67.195
flat angles C4'-P-C4' energy: -68.275
flat angles P-C4'-P energy: -55.623
tors. eta vs tors. theta energy: -84.604
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1115.756484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.756484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.159336 (E_RNA)
where:
Base-Base interactions energy: -771.451
where: short stacking energy: -311.740
Base-Backbone interact. energy: -1.435
local terms energy: -343.273545
where:
bonds (distance) C4'-P energy: -70.779
bonds (distance) P-C4' energy: -58.592
flat angles C4'-P-C4' energy: -75.404
flat angles P-C4'-P energy: -45.240
tors. eta vs tors. theta energy: -93.258
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1049.770541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.770541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.713157 (E_RNA)
where:
Base-Base interactions energy: -722.317
where: short stacking energy: -304.542
Base-Backbone interact. energy: -0.553
local terms energy: -327.843201
where:
bonds (distance) C4'-P energy: -64.319
bonds (distance) P-C4' energy: -54.923
flat angles C4'-P-C4' energy: -74.198
flat angles P-C4'-P energy: -47.767
tors. eta vs tors. theta energy: -86.635
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -971.631645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.631645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.693345 (E_RNA)
where:
Base-Base interactions energy: -654.875
where: short stacking energy: -262.116
Base-Backbone interact. energy: -0.645
local terms energy: -317.173469
where:
bonds (distance) C4'-P energy: -65.357
bonds (distance) P-C4' energy: -66.740
flat angles C4'-P-C4' energy: -64.490
flat angles P-C4'-P energy: -47.207
tors. eta vs tors. theta energy: -73.378
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -994.514973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.514973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.941864 (E_RNA)
where:
Base-Base interactions energy: -693.311
where: short stacking energy: -297.022
Base-Backbone interact. energy: -0.167
local terms energy: -301.463981
where:
bonds (distance) C4'-P energy: -55.263
bonds (distance) P-C4' energy: -53.246
flat angles C4'-P-C4' energy: -68.151
flat angles P-C4'-P energy: -36.122
tors. eta vs tors. theta energy: -88.682
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -932.049268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.049268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.885098 (E_RNA)
where:
Base-Base interactions energy: -629.396
where: short stacking energy: -264.473
Base-Backbone interact. energy: -1.712
local terms energy: -301.777043
where:
bonds (distance) C4'-P energy: -51.408
bonds (distance) P-C4' energy: -62.003
flat angles C4'-P-C4' energy: -70.873
flat angles P-C4'-P energy: -44.311
tors. eta vs tors. theta energy: -73.183
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -834.865654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.865654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.381529 (E_RNA)
where:
Base-Base interactions energy: -586.968
where: short stacking energy: -224.034
Base-Backbone interact. energy: 0.113
local terms energy: -252.526992
where:
bonds (distance) C4'-P energy: -45.755
bonds (distance) P-C4' energy: -58.355
flat angles C4'-P-C4' energy: -60.850
flat angles P-C4'-P energy: -43.011
tors. eta vs tors. theta energy: -44.556
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -799.145222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.145222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.774591 (E_RNA)
where:
Base-Base interactions energy: -558.218
where: short stacking energy: -226.230
Base-Backbone interact. energy: 1.579
local terms energy: -244.135657
where:
bonds (distance) C4'-P energy: -33.062
bonds (distance) P-C4' energy: -53.200
flat angles C4'-P-C4' energy: -65.146
flat angles P-C4'-P energy: -45.333
tors. eta vs tors. theta energy: -47.395
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1253.683541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.683541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.086161 (E_RNA)
where:
Base-Base interactions energy: -900.138
where: short stacking energy: -371.783
Base-Backbone interact. energy: -0.944
local terms energy: -353.003907
where:
bonds (distance) C4'-P energy: -64.259
bonds (distance) P-C4' energy: -59.637
flat angles C4'-P-C4' energy: -73.233
flat angles P-C4'-P energy: -56.141
tors. eta vs tors. theta energy: -99.733
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1227.644385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.644385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.838673 (E_RNA)
where:
Base-Base interactions energy: -870.585
where: short stacking energy: -355.841
Base-Backbone interact. energy: -0.752
local terms energy: -356.502146
where:
bonds (distance) C4'-P energy: -64.476
bonds (distance) P-C4' energy: -76.631
flat angles C4'-P-C4' energy: -71.493
flat angles P-C4'-P energy: -49.262
tors. eta vs tors. theta energy: -94.640
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1171.784104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.784104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.148087 (E_RNA)
where:
Base-Base interactions energy: -824.446
where: short stacking energy: -335.958
Base-Backbone interact. energy: -1.831
local terms energy: -345.871405
where:
bonds (distance) C4'-P energy: -62.971
bonds (distance) P-C4' energy: -63.927
flat angles C4'-P-C4' energy: -73.540
flat angles P-C4'-P energy: -55.699
tors. eta vs tors. theta energy: -89.734
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1125.791812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.791812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.897998 (E_RNA)
where:
Base-Base interactions energy: -810.072
where: short stacking energy: -322.595
Base-Backbone interact. energy: 3.062
local terms energy: -319.888526
where:
bonds (distance) C4'-P energy: -57.054
bonds (distance) P-C4' energy: -63.179
flat angles C4'-P-C4' energy: -60.195
flat angles P-C4'-P energy: -52.187
tors. eta vs tors. theta energy: -87.273
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1014.495369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.495369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.990468 (E_RNA)
where:
Base-Base interactions energy: -694.890
where: short stacking energy: -286.031
Base-Backbone interact. energy: 1.306
local terms energy: -321.406390
where:
bonds (distance) C4'-P energy: -60.816
bonds (distance) P-C4' energy: -55.762
flat angles C4'-P-C4' energy: -71.072
flat angles P-C4'-P energy: -50.250
tors. eta vs tors. theta energy: -83.506
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -961.514205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.514205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.570801 (E_RNA)
where:
Base-Base interactions energy: -677.684
where: short stacking energy: -277.689
Base-Backbone interact. energy: -1.974
local terms energy: -282.912713
where:
bonds (distance) C4'-P energy: -60.021
bonds (distance) P-C4' energy: -56.019
flat angles C4'-P-C4' energy: -53.540
flat angles P-C4'-P energy: -44.342
tors. eta vs tors. theta energy: -68.991
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -926.439654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.439654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.146075 (E_RNA)
where:
Base-Base interactions energy: -629.498
where: short stacking energy: -260.472
Base-Backbone interact. energy: -1.643
local terms energy: -296.005142
where:
bonds (distance) C4'-P energy: -59.424
bonds (distance) P-C4' energy: -59.213
flat angles C4'-P-C4' energy: -66.574
flat angles P-C4'-P energy: -36.779
tors. eta vs tors. theta energy: -74.014
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -859.412034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.412034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.001131 (E_RNA)
where:
Base-Base interactions energy: -584.788
where: short stacking energy: -232.045
Base-Backbone interact. energy: -0.129
local terms energy: -275.084000
where:
bonds (distance) C4'-P energy: -50.038
bonds (distance) P-C4' energy: -59.073
flat angles C4'-P-C4' energy: -66.370
flat angles P-C4'-P energy: -45.028
tors. eta vs tors. theta energy: -54.574
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -846.207171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.207171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.285142 (E_RNA)
where:
Base-Base interactions energy: -577.578
where: short stacking energy: -249.566
Base-Backbone interact. energy: 1.941
local terms energy: -271.711967
where:
bonds (distance) C4'-P energy: -47.659
bonds (distance) P-C4' energy: -65.870
flat angles C4'-P-C4' energy: -62.638
flat angles P-C4'-P energy: -33.356
tors. eta vs tors. theta energy: -62.190
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -815.980212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.980212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.833263 (E_RNA)
where:
Base-Base interactions energy: -566.019
where: short stacking energy: -225.782
Base-Backbone interact. energy: -0.378
local terms energy: -256.435968
where:
bonds (distance) C4'-P energy: -56.378
bonds (distance) P-C4' energy: -48.889
flat angles C4'-P-C4' energy: -59.640
flat angles P-C4'-P energy: -38.859
tors. eta vs tors. theta energy: -52.669
Dist. restrs. and SS energy: 6.853 (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: 410
Temperature: 0.900000
Total energy: -1245.096194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.096194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.779146 (E_RNA)
where:
Base-Base interactions energy: -888.324
where: short stacking energy: -363.813
Base-Backbone interact. energy: 1.735
local terms energy: -359.189627
where:
bonds (distance) C4'-P energy: -54.321
bonds (distance) P-C4' energy: -66.941
flat angles C4'-P-C4' energy: -78.975
flat angles P-C4'-P energy: -54.164
tors. eta vs tors. theta energy: -104.789
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1233.298053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.298053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.011445 (E_RNA)
where:
Base-Base interactions energy: -859.198
where: short stacking energy: -355.585
Base-Backbone interact. energy: -1.567
local terms energy: -373.246996
where:
bonds (distance) C4'-P energy: -63.724
bonds (distance) P-C4' energy: -69.650
flat angles C4'-P-C4' energy: -83.396
flat angles P-C4'-P energy: -56.938
tors. eta vs tors. theta energy: -99.539
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1149.664109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.664109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.162249 (E_RNA)
where:
Base-Base interactions energy: -798.039
where: short stacking energy: -324.954
Base-Backbone interact. energy: 0.089
local terms energy: -352.211761
where:
bonds (distance) C4'-P energy: -64.133
bonds (distance) P-C4' energy: -68.453
flat angles C4'-P-C4' energy: -81.167
flat angles P-C4'-P energy: -44.044
tors. eta vs tors. theta energy: -94.415
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1143.813559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.813559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.332068 (E_RNA)
where:
Base-Base interactions energy: -813.025
where: short stacking energy: -335.897
Base-Backbone interact. energy: 2.135
local terms energy: -333.442636
where:
bonds (distance) C4'-P energy: -60.264
bonds (distance) P-C4' energy: -64.983
flat angles C4'-P-C4' energy: -73.633
flat angles P-C4'-P energy: -39.609
tors. eta vs tors. theta energy: -94.954
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1015.687803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.687803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.049960 (E_RNA)
where:
Base-Base interactions energy: -695.037
where: short stacking energy: -298.800
Base-Backbone interact. energy: -0.324
local terms energy: -321.689604
where:
bonds (distance) C4'-P energy: -67.020
bonds (distance) P-C4' energy: -64.840
flat angles C4'-P-C4' energy: -64.595
flat angles P-C4'-P energy: -44.387
tors. eta vs tors. theta energy: -80.848
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -982.254938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.254938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.518374 (E_RNA)
where:
Base-Base interactions energy: -654.801
where: short stacking energy: -286.936
Base-Backbone interact. energy: -0.693
local terms energy: -327.024822
where:
bonds (distance) C4'-P energy: -53.688
bonds (distance) P-C4' energy: -61.417
flat angles C4'-P-C4' energy: -76.658
flat angles P-C4'-P energy: -55.804
tors. eta vs tors. theta energy: -79.457
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -948.400057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.400057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.293100 (E_RNA)
where:
Base-Base interactions energy: -641.806
where: short stacking energy: -264.933
Base-Backbone interact. energy: -1.875
local terms energy: -305.611942
where:
bonds (distance) C4'-P energy: -61.225
bonds (distance) P-C4' energy: -55.870
flat angles C4'-P-C4' energy: -74.713
flat angles P-C4'-P energy: -44.436
tors. eta vs tors. theta energy: -69.367
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -868.063009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.063009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.494166 (E_RNA)
where:
Base-Base interactions energy: -607.317
where: short stacking energy: -250.776
Base-Backbone interact. energy: -0.859
local terms energy: -260.318405
where:
bonds (distance) C4'-P energy: -53.207
bonds (distance) P-C4' energy: -51.411
flat angles C4'-P-C4' energy: -56.484
flat angles P-C4'-P energy: -40.079
tors. eta vs tors. theta energy: -59.138
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -870.216345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.216345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.052514 (E_RNA)
where:
Base-Base interactions energy: -595.172
where: short stacking energy: -257.771
Base-Backbone interact. energy: -0.596
local terms energy: -277.285152
where:
bonds (distance) C4'-P energy: -52.939
bonds (distance) P-C4' energy: -54.107
flat angles C4'-P-C4' energy: -56.485
flat angles P-C4'-P energy: -43.650
tors. eta vs tors. theta energy: -70.105
Dist. restrs. and SS energy: 2.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -819.072305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.072305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.100974 (E_RNA)
where:
Base-Base interactions energy: -598.438
where: short stacking energy: -250.555
Base-Backbone interact. energy: 5.240
local terms energy: -226.903597
where:
bonds (distance) C4'-P energy: -40.469
bonds (distance) P-C4' energy: -48.696
flat angles C4'-P-C4' energy: -58.427
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -52.019
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1253.265627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.265627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.169940 (E_RNA)
where:
Base-Base interactions energy: -883.055
where: short stacking energy: -371.731
Base-Backbone interact. energy: -2.020
local terms energy: -369.095115
where:
bonds (distance) C4'-P energy: -60.312
bonds (distance) P-C4' energy: -63.306
flat angles C4'-P-C4' energy: -82.360
flat angles P-C4'-P energy: -53.501
tors. eta vs tors. theta energy: -109.616
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1241.517533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.517533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.177332 (E_RNA)
where:
Base-Base interactions energy: -886.411
where: short stacking energy: -364.157
Base-Backbone interact. energy: -0.738
local terms energy: -355.027883
where:
bonds (distance) C4'-P energy: -68.989
bonds (distance) P-C4' energy: -58.979
flat angles C4'-P-C4' energy: -76.086
flat angles P-C4'-P energy: -46.585
tors. eta vs tors. theta energy: -104.389
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1161.855985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.855985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.223562 (E_RNA)
where:
Base-Base interactions energy: -823.712
where: short stacking energy: -341.097
Base-Backbone interact. energy: -1.272
local terms energy: -337.239283
where:
bonds (distance) C4'-P energy: -67.329
bonds (distance) P-C4' energy: -62.093
flat angles C4'-P-C4' energy: -68.969
flat angles P-C4'-P energy: -40.376
tors. eta vs tors. theta energy: -98.471
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1136.793986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.793986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.311274 (E_RNA)
where:
Base-Base interactions energy: -805.833
where: short stacking energy: -330.348
Base-Backbone interact. energy: 0.996
local terms energy: -332.473947
where:
bonds (distance) C4'-P energy: -55.932
bonds (distance) P-C4' energy: -67.456
flat angles C4'-P-C4' energy: -68.786
flat angles P-C4'-P energy: -48.653
tors. eta vs tors. theta energy: -91.647
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -1006.841467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.841467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.631531 (E_RNA)
where:
Base-Base interactions energy: -690.850
where: short stacking energy: -289.290
Base-Backbone interact. energy: -1.160
local terms energy: -315.621922
where:
bonds (distance) C4'-P energy: -56.345
bonds (distance) P-C4' energy: -70.412
flat angles C4'-P-C4' energy: -65.254
flat angles P-C4'-P energy: -45.950
tors. eta vs tors. theta energy: -77.662
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -1000.450928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.450928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.075828 (E_RNA)
where:
Base-Base interactions energy: -705.176
where: short stacking energy: -302.994
Base-Backbone interact. energy: -0.434
local terms energy: -295.465578
where:
bonds (distance) C4'-P energy: -53.742
bonds (distance) P-C4' energy: -50.499
flat angles C4'-P-C4' energy: -64.478
flat angles P-C4'-P energy: -36.618
tors. eta vs tors. theta energy: -90.129
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -925.818116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.818116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.751417 (E_RNA)
where:
Base-Base interactions energy: -639.863
where: short stacking energy: -264.712
Base-Backbone interact. energy: -0.011
local terms energy: -286.876779
where:
bonds (distance) C4'-P energy: -61.668
bonds (distance) P-C4' energy: -63.631
flat angles C4'-P-C4' energy: -58.535
flat angles P-C4'-P energy: -41.944
tors. eta vs tors. theta energy: -61.099
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: 8, replica: 3
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -856.304935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.304935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.931213 (E_RNA)
where:
Base-Base interactions energy: -591.955
where: short stacking energy: -230.477
Base-Backbone interact. energy: 0.136
local terms energy: -265.112204
where:
bonds (distance) C4'-P energy: -59.494
bonds (distance) P-C4' energy: -45.763
flat angles C4'-P-C4' energy: -55.339
flat angles P-C4'-P energy: -51.830
tors. eta vs tors. theta energy: -52.687
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -877.801296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.801296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.957192 (E_RNA)
where:
Base-Base interactions energy: -601.853
where: short stacking energy: -243.032
Base-Backbone interact. energy: -1.185
local terms energy: -276.918987
where:
bonds (distance) C4'-P energy: -53.806
bonds (distance) P-C4' energy: -65.018
flat angles C4'-P-C4' energy: -62.550
flat angles P-C4'-P energy: -40.493
tors. eta vs tors. theta energy: -55.053
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: 10, replica: 5
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -800.043253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.043253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.929618 (E_RNA)
where:
Base-Base interactions energy: -569.743
where: short stacking energy: -226.084
Base-Backbone interact. energy: 2.473
local terms energy: -236.659170
where:
bonds (distance) C4'-P energy: -47.290
bonds (distance) P-C4' energy: -51.455
flat angles C4'-P-C4' energy: -50.770
flat angles P-C4'-P energy: -43.626
tors. eta vs tors. theta energy: -43.518
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: 1, replica: 7
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1242.504108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.504108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.845435 (E_RNA)
where:
Base-Base interactions energy: -876.990
where: short stacking energy: -354.760
Base-Backbone interact. energy: 0.534
local terms energy: -366.389339
where:
bonds (distance) C4'-P energy: -66.532
bonds (distance) P-C4' energy: -64.420
flat angles C4'-P-C4' energy: -80.888
flat angles P-C4'-P energy: -56.665
tors. eta vs tors. theta energy: -97.885
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1211.522206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.522206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.903027 (E_RNA)
where:
Base-Base interactions energy: -859.982
where: short stacking energy: -343.062
Base-Backbone interact. energy: -1.892
local terms energy: -350.029852
where:
bonds (distance) C4'-P energy: -67.223
bonds (distance) P-C4' energy: -72.840
flat angles C4'-P-C4' energy: -68.124
flat angles P-C4'-P energy: -48.951
tors. eta vs tors. theta energy: -92.892
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1182.340685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.340685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.937883 (E_RNA)
where:
Base-Base interactions energy: -832.802
where: short stacking energy: -340.004
Base-Backbone interact. energy: 2.603
local terms energy: -352.739025
where:
bonds (distance) C4'-P energy: -59.472
bonds (distance) P-C4' energy: -64.764
flat angles C4'-P-C4' energy: -75.806
flat angles P-C4'-P energy: -56.113
tors. eta vs tors. theta energy: -96.583
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1123.803662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.803662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.757392 (E_RNA)
where:
Base-Base interactions energy: -790.104
where: short stacking energy: -338.819
Base-Backbone interact. energy: 0.232
local terms energy: -334.884728
where:
bonds (distance) C4'-P energy: -49.586
bonds (distance) P-C4' energy: -64.549
flat angles C4'-P-C4' energy: -69.930
flat angles P-C4'-P energy: -58.073
tors. eta vs tors. theta energy: -92.747
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: 5, replica: 6
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -995.152182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.152182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.873414 (E_RNA)
where:
Base-Base interactions energy: -682.130
where: short stacking energy: -298.542
Base-Backbone interact. energy: -1.042
local terms energy: -312.701459
where:
bonds (distance) C4'-P energy: -51.510
bonds (distance) P-C4' energy: -72.021
flat angles C4'-P-C4' energy: -67.198
flat angles P-C4'-P energy: -35.981
tors. eta vs tors. theta energy: -85.991
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -975.439079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.439079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.391120 (E_RNA)
where:
Base-Base interactions energy: -671.038
where: short stacking energy: -280.440
Base-Backbone interact. energy: -1.235
local terms energy: -304.118350
where:
bonds (distance) C4'-P energy: -57.509
bonds (distance) P-C4' energy: -50.594
flat angles C4'-P-C4' energy: -69.882
flat angles P-C4'-P energy: -52.523
tors. eta vs tors. theta energy: -73.610
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -904.399929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.399929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.286953 (E_RNA)
where:
Base-Base interactions energy: -645.072
where: short stacking energy: -265.358
Base-Backbone interact. energy: -0.680
local terms energy: -259.535753
where:
bonds (distance) C4'-P energy: -46.895
bonds (distance) P-C4' energy: -61.510
flat angles C4'-P-C4' energy: -56.338
flat angles P-C4'-P energy: -23.559
tors. eta vs tors. theta energy: -71.235
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -864.074905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.074905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.283852 (E_RNA)
where:
Base-Base interactions energy: -596.635
where: short stacking energy: -268.176
Base-Backbone interact. energy: -0.263
local terms energy: -269.385589
where:
bonds (distance) C4'-P energy: -61.389
bonds (distance) P-C4' energy: -52.412
flat angles C4'-P-C4' energy: -61.986
flat angles P-C4'-P energy: -34.034
tors. eta vs tors. theta energy: -59.565
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -829.371936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.371936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.843399 (E_RNA)
where:
Base-Base interactions energy: -579.383
where: short stacking energy: -242.929
Base-Backbone interact. energy: 0.388
local terms energy: -254.848525
where:
bonds (distance) C4'-P energy: -44.227
bonds (distance) P-C4' energy: -50.918
flat angles C4'-P-C4' energy: -65.355
flat angles P-C4'-P energy: -37.082
tors. eta vs tors. theta energy: -57.266
Dist. restrs. and SS energy: 4.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -842.213359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.213359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.364905 (E_RNA)
where:
Base-Base interactions energy: -587.231
where: short stacking energy: -245.063
Base-Backbone interact. energy: 0.110
local terms energy: -256.243744
where:
bonds (distance) C4'-P energy: -62.743
bonds (distance) P-C4' energy: -53.134
flat angles C4'-P-C4' energy: -53.848
flat angles P-C4'-P energy: -27.934
tors. eta vs tors. theta energy: -58.584
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1255.398792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.398792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.517377 (E_RNA)
where:
Base-Base interactions energy: -884.554
where: short stacking energy: -370.800
Base-Backbone interact. energy: -1.811
local terms energy: -370.152914
where:
bonds (distance) C4'-P energy: -64.640
bonds (distance) P-C4' energy: -66.183
flat angles C4'-P-C4' energy: -79.447
flat angles P-C4'-P energy: -57.834
tors. eta vs tors. theta energy: -102.049
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: 2, replica: 10
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1232.641895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.641895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.391984 (E_RNA)
where:
Base-Base interactions energy: -877.195
where: short stacking energy: -355.873
Base-Backbone interact. energy: -0.826
local terms energy: -355.370890
where:
bonds (distance) C4'-P energy: -58.465
bonds (distance) P-C4' energy: -68.079
flat angles C4'-P-C4' energy: -73.673
flat angles P-C4'-P energy: -58.681
tors. eta vs tors. theta energy: -96.472
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: 3, replica: 4
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -1155.086057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.086057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.316461 (E_RNA)
where:
Base-Base interactions energy: -806.350
where: short stacking energy: -328.378
Base-Backbone interact. energy: -0.282
local terms energy: -348.683820
where:
bonds (distance) C4'-P energy: -65.377
bonds (distance) P-C4' energy: -67.060
flat angles C4'-P-C4' energy: -67.145
flat angles P-C4'-P energy: -55.925
tors. eta vs tors. theta energy: -93.178
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1124.562000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.562000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.284135 (E_RNA)
where:
Base-Base interactions energy: -800.606
where: short stacking energy: -306.775
Base-Backbone interact. energy: -2.244
local terms energy: -322.433659
where:
bonds (distance) C4'-P energy: -59.496
bonds (distance) P-C4' energy: -59.383
flat angles C4'-P-C4' energy: -70.670
flat angles P-C4'-P energy: -47.856
tors. eta vs tors. theta energy: -85.028
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1000.595555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.595555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.042553 (E_RNA)
where:
Base-Base interactions energy: -665.533
where: short stacking energy: -292.610
Base-Backbone interact. energy: -0.310
local terms energy: -335.199383
where:
bonds (distance) C4'-P energy: -71.085
bonds (distance) P-C4' energy: -69.688
flat angles C4'-P-C4' energy: -67.566
flat angles P-C4'-P energy: -47.164
tors. eta vs tors. theta energy: -79.696
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -961.850746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.850746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.745492 (E_RNA)
where:
Base-Base interactions energy: -666.929
where: short stacking energy: -278.258
Base-Backbone interact. energy: 0.241
local terms energy: -296.350818
where:
bonds (distance) C4'-P energy: -54.009
bonds (distance) P-C4' energy: -66.459
flat angles C4'-P-C4' energy: -62.657
flat angles P-C4'-P energy: -39.585
tors. eta vs tors. theta energy: -73.641
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -927.082705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.082705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.916011 (E_RNA)
where:
Base-Base interactions energy: -622.966
where: short stacking energy: -262.264
Base-Backbone interact. energy: 0.742
local terms energy: -305.691986
where:
bonds (distance) C4'-P energy: -61.572
bonds (distance) P-C4' energy: -65.157
flat angles C4'-P-C4' energy: -71.123
flat angles P-C4'-P energy: -47.113
tors. eta vs tors. theta energy: -60.728
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -826.181499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.181499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.442689 (E_RNA)
where:
Base-Base interactions energy: -572.636
where: short stacking energy: -224.451
Base-Backbone interact. energy: 1.665
local terms energy: -256.472006
where:
bonds (distance) C4'-P energy: -53.701
bonds (distance) P-C4' energy: -51.257
flat angles C4'-P-C4' energy: -63.620
flat angles P-C4'-P energy: -33.948
tors. eta vs tors. theta energy: -53.945
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -846.872560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.872560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.548465 (E_RNA)
where:
Base-Base interactions energy: -569.871
where: short stacking energy: -228.402
Base-Backbone interact. energy: -1.522
local terms energy: -279.155880
where:
bonds (distance) C4'-P energy: -46.139
bonds (distance) P-C4' energy: -67.368
flat angles C4'-P-C4' energy: -62.394
flat angles P-C4'-P energy: -47.426
tors. eta vs tors. theta energy: -55.828
Dist. restrs. and SS energy: 3.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -851.442359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.442359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.758751 (E_RNA)
where:
Base-Base interactions energy: -602.281
where: short stacking energy: -253.047
Base-Backbone interact. energy: -0.550
local terms energy: -249.927698
where:
bonds (distance) C4'-P energy: -44.926
bonds (distance) P-C4' energy: -54.798
flat angles C4'-P-C4' energy: -64.441
flat angles P-C4'-P energy: -27.657
tors. eta vs tors. theta energy: -58.107
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1272.707276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.707276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.119389 (E_RNA)
where:
Base-Base interactions energy: -895.319
where: short stacking energy: -367.795
Base-Backbone interact. energy: -2.380
local terms energy: -375.419563
where:
bonds (distance) C4'-P energy: -68.287
bonds (distance) P-C4' energy: -66.662
flat angles C4'-P-C4' energy: -81.661
flat angles P-C4'-P energy: -55.301
tors. eta vs tors. theta energy: -103.508
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1249.869883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.869883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.387272 (E_RNA)
where:
Base-Base interactions energy: -884.897
where: short stacking energy: -359.105
Base-Backbone interact. energy: -1.734
local terms energy: -363.756957
where:
bonds (distance) C4'-P energy: -61.394
bonds (distance) P-C4' energy: -59.802
flat angles C4'-P-C4' energy: -81.709
flat angles P-C4'-P energy: -52.046
tors. eta vs tors. theta energy: -108.806
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1136.872077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.872077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.219906 (E_RNA)
where:
Base-Base interactions energy: -794.642
where: short stacking energy: -315.035
Base-Backbone interact. energy: -3.280
local terms energy: -340.298069
where:
bonds (distance) C4'-P energy: -65.956
bonds (distance) P-C4' energy: -65.967
flat angles C4'-P-C4' energy: -68.643
flat angles P-C4'-P energy: -50.342
tors. eta vs tors. theta energy: -89.390
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -1135.512382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.512382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.934917 (E_RNA)
where:
Base-Base interactions energy: -773.779
where: short stacking energy: -310.369
Base-Backbone interact. energy: -1.442
local terms energy: -360.713797
where:
bonds (distance) C4'-P energy: -64.667
bonds (distance) P-C4' energy: -69.905
flat angles C4'-P-C4' energy: -76.703
flat angles P-C4'-P energy: -59.428
tors. eta vs tors. theta energy: -90.011
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1011.168731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.168731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.773997 (E_RNA)
where:
Base-Base interactions energy: -695.014
where: short stacking energy: -311.431
Base-Backbone interact. energy: 0.210
local terms energy: -317.633435
where:
bonds (distance) C4'-P energy: -52.076
bonds (distance) P-C4' energy: -58.643
flat angles C4'-P-C4' energy: -75.379
flat angles P-C4'-P energy: -37.682
tors. eta vs tors. theta energy: -93.854
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -948.716944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.716944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.472170 (E_RNA)
where:
Base-Base interactions energy: -649.863
where: short stacking energy: -270.492
Base-Backbone interact. energy: 4.079
local terms energy: -304.688885
where:
bonds (distance) C4'-P energy: -54.796
bonds (distance) P-C4' energy: -57.607
flat angles C4'-P-C4' energy: -66.598
flat angles P-C4'-P energy: -49.551
tors. eta vs tors. theta energy: -76.137
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -899.455826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.455826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.094249 (E_RNA)
where:
Base-Base interactions energy: -602.231
where: short stacking energy: -237.472
Base-Backbone interact. energy: -1.782
local terms energy: -296.082025
where:
bonds (distance) C4'-P energy: -57.722
bonds (distance) P-C4' energy: -70.862
flat angles C4'-P-C4' energy: -67.054
flat angles P-C4'-P energy: -46.806
tors. eta vs tors. theta energy: -53.637
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -846.252507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.252507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.617924 (E_RNA)
where:
Base-Base interactions energy: -580.404
where: short stacking energy: -250.766
Base-Backbone interact. energy: 2.773
local terms energy: -270.987061
where:
bonds (distance) C4'-P energy: -56.107
bonds (distance) P-C4' energy: -63.010
flat angles C4'-P-C4' energy: -64.508
flat angles P-C4'-P energy: -34.766
tors. eta vs tors. theta energy: -52.596
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: 9, replica: 8
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -898.654841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.654841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.280762 (E_RNA)
where:
Base-Base interactions energy: -606.952
where: short stacking energy: -259.075
Base-Backbone interact. energy: -1.384
local terms energy: -290.944590
where:
bonds (distance) C4'-P energy: -62.935
bonds (distance) P-C4' energy: -58.894
flat angles C4'-P-C4' energy: -63.310
flat angles P-C4'-P energy: -44.703
tors. eta vs tors. theta energy: -61.102
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -837.556807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.556807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.117809 (E_RNA)
where:
Base-Base interactions energy: -581.747
where: short stacking energy: -245.389
Base-Backbone interact. energy: -1.594
local terms energy: -256.776771
where:
bonds (distance) C4'-P energy: -44.331
bonds (distance) P-C4' energy: -65.059
flat angles C4'-P-C4' energy: -49.875
flat angles P-C4'-P energy: -33.390
tors. eta vs tors. theta energy: -64.122
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1260.347984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.347984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.824679 (E_RNA)
where:
Base-Base interactions energy: -878.293
where: short stacking energy: -356.587
Base-Backbone interact. energy: -1.112
local terms energy: -381.420246
where:
bonds (distance) C4'-P energy: -62.080
bonds (distance) P-C4' energy: -75.398
flat angles C4'-P-C4' energy: -82.654
flat angles P-C4'-P energy: -60.797
tors. eta vs tors. theta energy: -100.491
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1248.328353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.328353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.899680 (E_RNA)
where:
Base-Base interactions energy: -884.662
where: short stacking energy: -336.498
Base-Backbone interact. energy: -1.411
local terms energy: -362.826523
where:
bonds (distance) C4'-P energy: -77.518
bonds (distance) P-C4' energy: -63.258
flat angles C4'-P-C4' energy: -76.045
flat angles P-C4'-P energy: -48.803
tors. eta vs tors. theta energy: -97.203
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1156.507033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.507033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.102964 (E_RNA)
where:
Base-Base interactions energy: -818.125
where: short stacking energy: -324.533
Base-Backbone interact. energy: -0.435
local terms energy: -338.543625
where:
bonds (distance) C4'-P energy: -60.942
bonds (distance) P-C4' energy: -65.482
flat angles C4'-P-C4' energy: -70.704
flat angles P-C4'-P energy: -50.158
tors. eta vs tors. theta energy: -91.258
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1144.613605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.613605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.056394 (E_RNA)
where:
Base-Base interactions energy: -796.881
where: short stacking energy: -323.650
Base-Backbone interact. energy: -2.346
local terms energy: -345.829284
where:
bonds (distance) C4'-P energy: -66.605
bonds (distance) P-C4' energy: -75.265
flat angles C4'-P-C4' energy: -66.464
flat angles P-C4'-P energy: -45.712
tors. eta vs tors. theta energy: -91.784
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1012.104130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.104130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.051589 (E_RNA)
where:
Base-Base interactions energy: -684.428
where: short stacking energy: -303.808
Base-Backbone interact. energy: -1.376
local terms energy: -328.247259
where:
bonds (distance) C4'-P energy: -57.092
bonds (distance) P-C4' energy: -60.343
flat angles C4'-P-C4' energy: -83.743
flat angles P-C4'-P energy: -50.924
tors. eta vs tors. theta energy: -76.146
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -987.136802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.136802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.655946 (E_RNA)
where:
Base-Base interactions energy: -674.296
where: short stacking energy: -292.493
Base-Backbone interact. energy: -0.281
local terms energy: -313.078514
where:
bonds (distance) C4'-P energy: -47.500
bonds (distance) P-C4' energy: -62.529
flat angles C4'-P-C4' energy: -74.311
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -82.457
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -932.064448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.064448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.518124 (E_RNA)
where:
Base-Base interactions energy: -646.913
where: short stacking energy: -270.116
Base-Backbone interact. energy: -0.989
local terms energy: -284.616610
where:
bonds (distance) C4'-P energy: -51.335
bonds (distance) P-C4' energy: -59.774
flat angles C4'-P-C4' energy: -60.837
flat angles P-C4'-P energy: -41.239
tors. eta vs tors. theta energy: -71.432
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -877.094184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.094184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.082117 (E_RNA)
where:
Base-Base interactions energy: -621.487
where: short stacking energy: -257.911
Base-Backbone interact. energy: 1.997
local terms energy: -258.591385
where:
bonds (distance) C4'-P energy: -39.878
bonds (distance) P-C4' energy: -57.418
flat angles C4'-P-C4' energy: -65.227
flat angles P-C4'-P energy: -29.981
tors. eta vs tors. theta energy: -66.087
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -852.273901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.273901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.781060 (E_RNA)
where:
Base-Base interactions energy: -596.698
where: short stacking energy: -245.608
Base-Backbone interact. energy: 1.022
local terms energy: -259.105024
where:
bonds (distance) C4'-P energy: -62.122
bonds (distance) P-C4' energy: -53.798
flat angles C4'-P-C4' energy: -48.481
flat angles P-C4'-P energy: -34.428
tors. eta vs tors. theta energy: -60.275
Dist. restrs. and SS energy: 2.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -848.291740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.291740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.189324 (E_RNA)
where:
Base-Base interactions energy: -598.531
where: short stacking energy: -237.961
Base-Backbone interact. energy: -0.977
local terms energy: -255.437658
where:
bonds (distance) C4'-P energy: -39.221
bonds (distance) P-C4' energy: -49.000
flat angles C4'-P-C4' energy: -68.190
flat angles P-C4'-P energy: -44.860
tors. eta vs tors. theta energy: -54.168
Dist. restrs. and SS energy: 3.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1254.868564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.868564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.246244 (E_RNA)
where:
Base-Base interactions energy: -885.973
where: short stacking energy: -368.243
Base-Backbone interact. energy: -0.666
local terms energy: -368.607344
where:
bonds (distance) C4'-P energy: -68.852
bonds (distance) P-C4' energy: -66.729
flat angles C4'-P-C4' energy: -74.760
flat angles P-C4'-P energy: -58.540
tors. eta vs tors. theta energy: -99.727
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1217.980087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.980087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.472578 (E_RNA)
where:
Base-Base interactions energy: -866.330
where: short stacking energy: -358.420
Base-Backbone interact. energy: -1.284
local terms energy: -350.858315
where:
bonds (distance) C4'-P energy: -57.364
bonds (distance) P-C4' energy: -65.576
flat angles C4'-P-C4' energy: -71.687
flat angles P-C4'-P energy: -54.549
tors. eta vs tors. theta energy: -101.682
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1159.564563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.564563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.710373 (E_RNA)
where:
Base-Base interactions energy: -823.456
where: short stacking energy: -333.657
Base-Backbone interact. energy: 1.029
local terms energy: -337.283213
where:
bonds (distance) C4'-P energy: -62.100
bonds (distance) P-C4' energy: -59.265
flat angles C4'-P-C4' energy: -74.753
flat angles P-C4'-P energy: -46.535
tors. eta vs tors. theta energy: -94.631
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1128.025730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.025730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.867895 (E_RNA)
where:
Base-Base interactions energy: -793.412
where: short stacking energy: -327.467
Base-Backbone interact. energy: -1.192
local terms energy: -334.263793
where:
bonds (distance) C4'-P energy: -56.411
bonds (distance) P-C4' energy: -74.409
flat angles C4'-P-C4' energy: -72.399
flat angles P-C4'-P energy: -46.758
tors. eta vs tors. theta energy: -84.287
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -995.478274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.478274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.285183 (E_RNA)
where:
Base-Base interactions energy: -663.104
where: short stacking energy: -302.397
Base-Backbone interact. energy: -1.712
local terms energy: -331.469823
where:
bonds (distance) C4'-P energy: -61.147
bonds (distance) P-C4' energy: -67.062
flat angles C4'-P-C4' energy: -71.256
flat angles P-C4'-P energy: -52.179
tors. eta vs tors. theta energy: -79.826
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -998.940173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.940173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.637456 (E_RNA)
where:
Base-Base interactions energy: -697.671
where: short stacking energy: -289.572
Base-Backbone interact. energy: 0.721
local terms energy: -304.942103
where:
bonds (distance) C4'-P energy: -55.885
bonds (distance) P-C4' energy: -64.657
flat angles C4'-P-C4' energy: -67.478
flat angles P-C4'-P energy: -34.686
tors. eta vs tors. theta energy: -82.236
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -948.737612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.737612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.029330 (E_RNA)
where:
Base-Base interactions energy: -654.552
where: short stacking energy: -279.827
Base-Backbone interact. energy: -0.329
local terms energy: -295.148354
where:
bonds (distance) C4'-P energy: -51.103
bonds (distance) P-C4' energy: -55.138
flat angles C4'-P-C4' energy: -64.683
flat angles P-C4'-P energy: -58.111
tors. eta vs tors. theta energy: -66.114
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: 8, replica: 8
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -891.918984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.918984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.768573 (E_RNA)
where:
Base-Base interactions energy: -616.828
where: short stacking energy: -268.294
Base-Backbone interact. energy: 0.321
local terms energy: -277.261070
where:
bonds (distance) C4'-P energy: -59.583
bonds (distance) P-C4' energy: -56.274
flat angles C4'-P-C4' energy: -50.124
flat angles P-C4'-P energy: -38.233
tors. eta vs tors. theta energy: -73.046
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -854.494907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.494907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.956531 (E_RNA)
where:
Base-Base interactions energy: -598.890
where: short stacking energy: -250.432
Base-Backbone interact. energy: -0.154
local terms energy: -256.912794
where:
bonds (distance) C4'-P energy: -45.801
bonds (distance) P-C4' energy: -46.250
flat angles C4'-P-C4' energy: -68.268
flat angles P-C4'-P energy: -40.939
tors. eta vs tors. theta energy: -55.654
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: 10, replica: 3
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -793.456394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.456394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.199856 (E_RNA)
where:
Base-Base interactions energy: -585.515
where: short stacking energy: -242.583
Base-Backbone interact. energy: 4.761
local terms energy: -218.445767
where:
bonds (distance) C4'-P energy: -43.833
bonds (distance) P-C4' energy: -48.075
flat angles C4'-P-C4' energy: -48.679
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -56.322
Dist. restrs. and SS energy: 5.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1257.014536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.014536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.434691 (E_RNA)
where:
Base-Base interactions energy: -886.986
where: short stacking energy: -359.404
Base-Backbone interact. energy: -1.268
local terms energy: -369.180312
where:
bonds (distance) C4'-P energy: -65.915
bonds (distance) P-C4' energy: -61.133
flat angles C4'-P-C4' energy: -74.510
flat angles P-C4'-P energy: -60.862
tors. eta vs tors. theta energy: -106.761
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1233.940041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.940041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.211777 (E_RNA)
where:
Base-Base interactions energy: -864.413
where: short stacking energy: -344.422
Base-Backbone interact. energy: 1.467
local terms energy: -371.265779
where:
bonds (distance) C4'-P energy: -65.710
bonds (distance) P-C4' energy: -67.973
flat angles C4'-P-C4' energy: -78.002
flat angles P-C4'-P energy: -53.984
tors. eta vs tors. theta energy: -105.597
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1178.012886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.012886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.406446 (E_RNA)
where:
Base-Base interactions energy: -817.906
where: short stacking energy: -342.972
Base-Backbone interact. energy: 1.146
local terms energy: -361.646295
where:
bonds (distance) C4'-P energy: -65.884
bonds (distance) P-C4' energy: -77.042
flat angles C4'-P-C4' energy: -72.089
flat angles P-C4'-P energy: -44.850
tors. eta vs tors. theta energy: -101.781
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1130.394506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.394506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.696194 (E_RNA)
where:
Base-Base interactions energy: -793.654
where: short stacking energy: -313.413
Base-Backbone interact. energy: -1.124
local terms energy: -335.917989
where:
bonds (distance) C4'-P energy: -66.265
bonds (distance) P-C4' energy: -57.752
flat angles C4'-P-C4' energy: -69.213
flat angles P-C4'-P energy: -52.474
tors. eta vs tors. theta energy: -90.214
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1021.699726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.699726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.744244 (E_RNA)
where:
Base-Base interactions energy: -695.564
where: short stacking energy: -308.723
Base-Backbone interact. energy: -0.487
local terms energy: -326.693360
where:
bonds (distance) C4'-P energy: -56.995
bonds (distance) P-C4' energy: -61.831
flat angles C4'-P-C4' energy: -69.090
flat angles P-C4'-P energy: -49.138
tors. eta vs tors. theta energy: -89.639
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -981.831394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.831394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.487986 (E_RNA)
where:
Base-Base interactions energy: -665.691
where: short stacking energy: -280.230
Base-Backbone interact. energy: -1.606
local terms energy: -315.191006
where:
bonds (distance) C4'-P energy: -69.147
bonds (distance) P-C4' energy: -61.660
flat angles C4'-P-C4' energy: -63.380
flat angles P-C4'-P energy: -42.393
tors. eta vs tors. theta energy: -78.611
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -934.294313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.294313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.077343 (E_RNA)
where:
Base-Base interactions energy: -658.010
where: short stacking energy: -285.298
Base-Backbone interact. energy: 0.733
local terms energy: -277.800190
where:
bonds (distance) C4'-P energy: -36.896
bonds (distance) P-C4' energy: -63.199
flat angles C4'-P-C4' energy: -59.528
flat angles P-C4'-P energy: -46.487
tors. eta vs tors. theta energy: -71.690
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -933.415129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.415129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.034281 (E_RNA)
where:
Base-Base interactions energy: -642.376
where: short stacking energy: -275.715
Base-Backbone interact. energy: -0.710
local terms energy: -290.948590
where:
bonds (distance) C4'-P energy: -62.658
bonds (distance) P-C4' energy: -59.297
flat angles C4'-P-C4' energy: -59.635
flat angles P-C4'-P energy: -43.310
tors. eta vs tors. theta energy: -66.049
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -852.981800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.981800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.708337 (E_RNA)
where:
Base-Base interactions energy: -588.815
where: short stacking energy: -237.703
Base-Backbone interact. energy: 1.794
local terms energy: -272.687214
where:
bonds (distance) C4'-P energy: -49.353
bonds (distance) P-C4' energy: -63.264
flat angles C4'-P-C4' energy: -61.105
flat angles P-C4'-P energy: -37.018
tors. eta vs tors. theta energy: -61.948
Dist. restrs. and SS energy: 6.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -780.400723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.400723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.502645 (E_RNA)
where:
Base-Base interactions energy: -528.169
where: short stacking energy: -215.013
Base-Backbone interact. energy: -1.118
local terms energy: -255.214887
where:
bonds (distance) C4'-P energy: -56.333
bonds (distance) P-C4' energy: -58.190
flat angles C4'-P-C4' energy: -56.417
flat angles P-C4'-P energy: -30.790
tors. eta vs tors. theta energy: -53.485
Dist. restrs. and SS energy: 4.102 (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: 10
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1269.878807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.878807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.968320 (E_RNA)
where:
Base-Base interactions energy: -904.638
where: short stacking energy: -351.508
Base-Backbone interact. energy: 1.400
local terms energy: -367.730137
where:
bonds (distance) C4'-P energy: -70.996
bonds (distance) P-C4' energy: -66.443
flat angles C4'-P-C4' energy: -71.788
flat angles P-C4'-P energy: -58.692
tors. eta vs tors. theta energy: -99.811
Dist. restrs. and SS energy: 1.090 (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: 7
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1247.621852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.621852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.091904 (E_RNA)
where:
Base-Base interactions energy: -877.149
where: short stacking energy: -357.270
Base-Backbone interact. energy: -1.092
local terms energy: -369.850999
where:
bonds (distance) C4'-P energy: -58.677
bonds (distance) P-C4' energy: -78.275
flat angles C4'-P-C4' energy: -75.400
flat angles P-C4'-P energy: -53.538
tors. eta vs tors. theta energy: -103.961
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1161.950627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.950627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.296785 (E_RNA)
where:
Base-Base interactions energy: -817.141
where: short stacking energy: -331.327
Base-Backbone interact. energy: 0.191
local terms energy: -345.346985
where:
bonds (distance) C4'-P energy: -63.859
bonds (distance) P-C4' energy: -73.148
flat angles C4'-P-C4' energy: -68.327
flat angles P-C4'-P energy: -46.465
tors. eta vs tors. theta energy: -93.548
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1151.702733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.702733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.152257 (E_RNA)
where:
Base-Base interactions energy: -828.999
where: short stacking energy: -339.941
Base-Backbone interact. energy: -0.709
local terms energy: -322.444125
where:
bonds (distance) C4'-P energy: -52.507
bonds (distance) P-C4' energy: -58.113
flat angles C4'-P-C4' energy: -67.039
flat angles P-C4'-P energy: -49.140
tors. eta vs tors. theta energy: -95.645
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -990.897062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.897062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.238062 (E_RNA)
where:
Base-Base interactions energy: -673.591
where: short stacking energy: -295.390
Base-Backbone interact. energy: -1.154
local terms energy: -316.492689
where:
bonds (distance) C4'-P energy: -59.616
bonds (distance) P-C4' energy: -59.943
flat angles C4'-P-C4' energy: -71.635
flat angles P-C4'-P energy: -49.377
tors. eta vs tors. theta energy: -75.921
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -977.038415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.038415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.031805 (E_RNA)
where:
Base-Base interactions energy: -668.717
where: short stacking energy: -284.989
Base-Backbone interact. energy: -1.674
local terms energy: -308.998187
where:
bonds (distance) C4'-P energy: -55.342
bonds (distance) P-C4' energy: -54.306
flat angles C4'-P-C4' energy: -72.639
flat angles P-C4'-P energy: -49.381
tors. eta vs tors. theta energy: -77.331
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -921.831975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.831975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.259737 (E_RNA)
where:
Base-Base interactions energy: -625.934
where: short stacking energy: -263.347
Base-Backbone interact. energy: 0.070
local terms energy: -296.395524
where:
bonds (distance) C4'-P energy: -54.965
bonds (distance) P-C4' energy: -67.995
flat angles C4'-P-C4' energy: -58.536
flat angles P-C4'-P energy: -47.741
tors. eta vs tors. theta energy: -67.158
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -895.077374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.077374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.662685 (E_RNA)
where:
Base-Base interactions energy: -620.581
where: short stacking energy: -248.791
Base-Backbone interact. energy: 2.474
local terms energy: -277.556092
where:
bonds (distance) C4'-P energy: -41.650
bonds (distance) P-C4' energy: -66.533
flat angles C4'-P-C4' energy: -66.314
flat angles P-C4'-P energy: -44.872
tors. eta vs tors. theta energy: -58.188
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -832.600565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.600565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.215214 (E_RNA)
where:
Base-Base interactions energy: -575.641
where: short stacking energy: -235.699
Base-Backbone interact. energy: 1.701
local terms energy: -263.275841
where:
bonds (distance) C4'-P energy: -59.631
bonds (distance) P-C4' energy: -54.150
flat angles C4'-P-C4' energy: -60.646
flat angles P-C4'-P energy: -35.498
tors. eta vs tors. theta energy: -53.351
Dist. restrs. and SS energy: 4.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -818.219114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.219114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.997306 (E_RNA)
where:
Base-Base interactions energy: -577.192
where: short stacking energy: -234.938
Base-Backbone interact. energy: 3.887
local terms energy: -248.692882
where:
bonds (distance) C4'-P energy: -47.888
bonds (distance) P-C4' energy: -48.404
flat angles C4'-P-C4' energy: -61.898
flat angles P-C4'-P energy: -39.628
tors. eta vs tors. theta energy: -50.876
Dist. restrs. and SS energy: 3.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1293.062962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.062962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.217538 (E_RNA)
where:
Base-Base interactions energy: -912.714
where: short stacking energy: -365.601
Base-Backbone interact. energy: -2.842
local terms energy: -377.661192
where:
bonds (distance) C4'-P energy: -71.697
bonds (distance) P-C4' energy: -69.817
flat angles C4'-P-C4' energy: -78.991
flat angles P-C4'-P energy: -53.705
tors. eta vs tors. theta energy: -103.452
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1241.874677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.874677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.086883 (E_RNA)
where:
Base-Base interactions energy: -886.395
where: short stacking energy: -358.315
Base-Backbone interact. energy: -2.072
local terms energy: -353.619315
where:
bonds (distance) C4'-P energy: -50.938
bonds (distance) P-C4' energy: -65.239
flat angles C4'-P-C4' energy: -81.287
flat angles P-C4'-P energy: -57.587
tors. eta vs tors. theta energy: -98.567
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1149.265848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.265848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.720863 (E_RNA)
where:
Base-Base interactions energy: -821.206
where: short stacking energy: -333.125
Base-Backbone interact. energy: -2.303
local terms energy: -326.211798
where:
bonds (distance) C4'-P energy: -51.006
bonds (distance) P-C4' energy: -57.268
flat angles C4'-P-C4' energy: -74.384
flat angles P-C4'-P energy: -52.922
tors. eta vs tors. theta energy: -90.632
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1136.896482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.896482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.986492 (E_RNA)
where:
Base-Base interactions energy: -811.381
where: short stacking energy: -336.072
Base-Backbone interact. energy: -1.452
local terms energy: -325.152944
where:
bonds (distance) C4'-P energy: -55.300
bonds (distance) P-C4' energy: -53.710
flat angles C4'-P-C4' energy: -66.928
flat angles P-C4'-P energy: -57.243
tors. eta vs tors. theta energy: -91.972
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1006.480830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.480830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.120474 (E_RNA)
where:
Base-Base interactions energy: -688.238
where: short stacking energy: -289.431
Base-Backbone interact. energy: 1.130
local terms energy: -320.012617
where:
bonds (distance) C4'-P energy: -61.708
bonds (distance) P-C4' energy: -58.762
flat angles C4'-P-C4' energy: -70.840
flat angles P-C4'-P energy: -46.790
tors. eta vs tors. theta energy: -81.914
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -1002.126589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.126589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.451008 (E_RNA)
where:
Base-Base interactions energy: -693.721
where: short stacking energy: -285.188
Base-Backbone interact. energy: -0.717
local terms energy: -309.878689
where:
bonds (distance) C4'-P energy: -46.694
bonds (distance) P-C4' energy: -62.928
flat angles C4'-P-C4' energy: -72.660
flat angles P-C4'-P energy: -51.946
tors. eta vs tors. theta energy: -75.652
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -931.068006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.068006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.007253 (E_RNA)
where:
Base-Base interactions energy: -629.983
where: short stacking energy: -268.638
Base-Backbone interact. energy: -1.745
local terms energy: -300.279318
where:
bonds (distance) C4'-P energy: -65.820
bonds (distance) P-C4' energy: -58.516
flat angles C4'-P-C4' energy: -63.599
flat angles P-C4'-P energy: -37.049
tors. eta vs tors. theta energy: -75.295
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -896.266863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.266863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.630702 (E_RNA)
where:
Base-Base interactions energy: -618.682
where: short stacking energy: -253.489
Base-Backbone interact. energy: -0.501
local terms energy: -277.447624
where:
bonds (distance) C4'-P energy: -52.907
bonds (distance) P-C4' energy: -55.273
flat angles C4'-P-C4' energy: -54.341
flat angles P-C4'-P energy: -48.575
tors. eta vs tors. theta energy: -66.351
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -840.873723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.873723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.324435 (E_RNA)
where:
Base-Base interactions energy: -570.612
where: short stacking energy: -236.473
Base-Backbone interact. energy: -1.168
local terms energy: -273.545237
where:
bonds (distance) C4'-P energy: -60.192
bonds (distance) P-C4' energy: -55.045
flat angles C4'-P-C4' energy: -65.895
flat angles P-C4'-P energy: -34.426
tors. eta vs tors. theta energy: -57.987
Dist. restrs. and SS energy: 4.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -804.745817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.745817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.938519 (E_RNA)
where:
Base-Base interactions energy: -560.893
where: short stacking energy: -215.374
Base-Backbone interact. energy: 2.782
local terms energy: -247.827816
where:
bonds (distance) C4'-P energy: -46.713
bonds (distance) P-C4' energy: -52.190
flat angles C4'-P-C4' energy: -68.651
flat angles P-C4'-P energy: -43.655
tors. eta vs tors. theta energy: -36.619
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1274.618223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.618223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.851589 (E_RNA)
where:
Base-Base interactions energy: -924.029
where: short stacking energy: -362.456
Base-Backbone interact. energy: -1.198
local terms energy: -349.624564
where:
bonds (distance) C4'-P energy: -62.259
bonds (distance) P-C4' energy: -62.255
flat angles C4'-P-C4' energy: -72.580
flat angles P-C4'-P energy: -56.692
tors. eta vs tors. theta energy: -95.839
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1261.341373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.341373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.981687 (E_RNA)
where:
Base-Base interactions energy: -890.057
where: short stacking energy: -359.962
Base-Backbone interact. energy: 0.632
local terms energy: -372.557297
where:
bonds (distance) C4'-P energy: -65.071
bonds (distance) P-C4' energy: -70.052
flat angles C4'-P-C4' energy: -72.184
flat angles P-C4'-P energy: -62.422
tors. eta vs tors. theta energy: -102.829
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1184.528518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.528518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.009653 (E_RNA)
where:
Base-Base interactions energy: -843.264
where: short stacking energy: -347.517
Base-Backbone interact. energy: -1.586
local terms energy: -340.159579
where:
bonds (distance) C4'-P energy: -62.962
bonds (distance) P-C4' energy: -60.467
flat angles C4'-P-C4' energy: -69.949
flat angles P-C4'-P energy: -47.263
tors. eta vs tors. theta energy: -99.519
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1130.367407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.367407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.996693 (E_RNA)
where:
Base-Base interactions energy: -800.242
where: short stacking energy: -314.901
Base-Backbone interact. energy: -1.492
local terms energy: -329.262988
where:
bonds (distance) C4'-P energy: -60.137
bonds (distance) P-C4' energy: -67.892
flat angles C4'-P-C4' energy: -71.048
flat angles P-C4'-P energy: -40.952
tors. eta vs tors. theta energy: -89.235
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1002.961639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.961639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.840768 (E_RNA)
where:
Base-Base interactions energy: -694.717
where: short stacking energy: -310.095
Base-Backbone interact. energy: -1.671
local terms energy: -307.452828
where:
bonds (distance) C4'-P energy: -49.152
bonds (distance) P-C4' energy: -53.574
flat angles C4'-P-C4' energy: -63.277
flat angles P-C4'-P energy: -52.395
tors. eta vs tors. theta energy: -89.054
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -1015.712792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.712792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.859214 (E_RNA)
where:
Base-Base interactions energy: -703.162
where: short stacking energy: -306.638
Base-Backbone interact. energy: 0.978
local terms energy: -313.675628
where:
bonds (distance) C4'-P energy: -57.708
bonds (distance) P-C4' energy: -52.090
flat angles C4'-P-C4' energy: -74.361
flat angles P-C4'-P energy: -47.435
tors. eta vs tors. theta energy: -82.082
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -914.118524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.118524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.584568 (E_RNA)
where:
Base-Base interactions energy: -638.373
where: short stacking energy: -261.577
Base-Backbone interact. energy: -1.503
local terms energy: -274.708484
where:
bonds (distance) C4'-P energy: -57.133
bonds (distance) P-C4' energy: -48.478
flat angles C4'-P-C4' energy: -64.024
flat angles P-C4'-P energy: -42.068
tors. eta vs tors. theta energy: -63.005
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -895.804417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.804417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.478315 (E_RNA)
where:
Base-Base interactions energy: -624.617
where: short stacking energy: -257.507
Base-Backbone interact. energy: -0.925
local terms energy: -270.935681
where:
bonds (distance) C4'-P energy: -50.265
bonds (distance) P-C4' energy: -57.743
flat angles C4'-P-C4' energy: -59.251
flat angles P-C4'-P energy: -40.536
tors. eta vs tors. theta energy: -63.142
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -819.905876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.905876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.820291 (E_RNA)
where:
Base-Base interactions energy: -565.505
where: short stacking energy: -228.731
Base-Backbone interact. energy: 3.919
local terms energy: -260.234068
where:
bonds (distance) C4'-P energy: -57.242
bonds (distance) P-C4' energy: -49.207
flat angles C4'-P-C4' energy: -63.509
flat angles P-C4'-P energy: -36.645
tors. eta vs tors. theta energy: -53.632
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: 10, replica: 5
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -769.308820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.308820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.472434 (E_RNA)
where:
Base-Base interactions energy: -527.275
where: short stacking energy: -220.810
Base-Backbone interact. energy: 5.551
local terms energy: -252.748293
where:
bonds (distance) C4'-P energy: -57.209
bonds (distance) P-C4' energy: -58.449
flat angles C4'-P-C4' energy: -52.102
flat angles P-C4'-P energy: -37.925
tors. eta vs tors. theta energy: -47.064
Dist. restrs. and SS energy: 5.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1277.117974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.117974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.646808 (E_RNA)
where:
Base-Base interactions energy: -917.695
where: short stacking energy: -346.208
Base-Backbone interact. energy: -3.494
local terms energy: -356.457350
where:
bonds (distance) C4'-P energy: -60.806
bonds (distance) P-C4' energy: -64.635
flat angles C4'-P-C4' energy: -79.911
flat angles P-C4'-P energy: -52.304
tors. eta vs tors. theta energy: -98.801
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1203.509289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.509289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.094361 (E_RNA)
where:
Base-Base interactions energy: -842.022
where: short stacking energy: -344.260
Base-Backbone interact. energy: 2.887
local terms energy: -364.959330
where:
bonds (distance) C4'-P energy: -65.115
bonds (distance) P-C4' energy: -72.158
flat angles C4'-P-C4' energy: -80.941
flat angles P-C4'-P energy: -49.055
tors. eta vs tors. theta energy: -97.690
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1196.734646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.734646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.206402 (E_RNA)
where:
Base-Base interactions energy: -849.078
where: short stacking energy: -340.567
Base-Backbone interact. energy: 1.057
local terms energy: -349.185439
where:
bonds (distance) C4'-P energy: -64.381
bonds (distance) P-C4' energy: -64.387
flat angles C4'-P-C4' energy: -76.359
flat angles P-C4'-P energy: -51.315
tors. eta vs tors. theta energy: -92.744
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1123.991929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.991929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.935844 (E_RNA)
where:
Base-Base interactions energy: -784.046
where: short stacking energy: -316.728
Base-Backbone interact. energy: -1.062
local terms energy: -339.827594
where:
bonds (distance) C4'-P energy: -60.064
bonds (distance) P-C4' energy: -70.806
flat angles C4'-P-C4' energy: -78.488
flat angles P-C4'-P energy: -47.014
tors. eta vs tors. theta energy: -83.455
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1023.194574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.194574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.644145 (E_RNA)
where:
Base-Base interactions energy: -695.822
where: short stacking energy: -285.639
Base-Backbone interact. energy: -1.806
local terms energy: -328.015475
where:
bonds (distance) C4'-P energy: -62.773
bonds (distance) P-C4' energy: -79.766
flat angles C4'-P-C4' energy: -72.677
flat angles P-C4'-P energy: -40.046
tors. eta vs tors. theta energy: -72.753
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: 6, replica: 6
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -1007.169007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.169007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.677047 (E_RNA)
where:
Base-Base interactions energy: -713.965
where: short stacking energy: -305.146
Base-Backbone interact. energy: -0.640
local terms energy: -293.072210
where:
bonds (distance) C4'-P energy: -48.552
bonds (distance) P-C4' energy: -65.485
flat angles C4'-P-C4' energy: -67.630
flat angles P-C4'-P energy: -40.744
tors. eta vs tors. theta energy: -70.661
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -926.365806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.365806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.240839 (E_RNA)
where:
Base-Base interactions energy: -637.113
where: short stacking energy: -265.687
Base-Backbone interact. energy: -1.035
local terms energy: -289.093233
where:
bonds (distance) C4'-P energy: -63.777
bonds (distance) P-C4' energy: -64.848
flat angles C4'-P-C4' energy: -53.520
flat angles P-C4'-P energy: -54.669
tors. eta vs tors. theta energy: -52.280
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -927.757499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.757499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.766807 (E_RNA)
where:
Base-Base interactions energy: -624.002
where: short stacking energy: -246.398
Base-Backbone interact. energy: 0.793
local terms energy: -305.557810
where:
bonds (distance) C4'-P energy: -63.130
bonds (distance) P-C4' energy: -68.001
flat angles C4'-P-C4' energy: -61.977
flat angles P-C4'-P energy: -45.293
tors. eta vs tors. theta energy: -67.158
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: 9, replica: 3
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -820.577919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.577919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.156037 (E_RNA)
where:
Base-Base interactions energy: -555.248
where: short stacking energy: -239.786
Base-Backbone interact. energy: -1.838
local terms energy: -265.070668
where:
bonds (distance) C4'-P energy: -59.916
bonds (distance) P-C4' energy: -50.024
flat angles C4'-P-C4' energy: -61.713
flat angles P-C4'-P energy: -29.937
tors. eta vs tors. theta energy: -63.481
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -743.178292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.178292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.778884 (E_RNA)
where:
Base-Base interactions energy: -528.056
where: short stacking energy: -209.903
Base-Backbone interact. energy: 6.737
local terms energy: -226.459528
where:
bonds (distance) C4'-P energy: -41.521
bonds (distance) P-C4' energy: -60.843
flat angles C4'-P-C4' energy: -58.414
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -41.662
Dist. restrs. and SS energy: 4.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1278.281158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.281158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.584631 (E_RNA)
where:
Base-Base interactions energy: -908.490
where: short stacking energy: -352.749
Base-Backbone interact. energy: -2.513
local terms energy: -367.581591
where:
bonds (distance) C4'-P energy: -63.934
bonds (distance) P-C4' energy: -73.232
flat angles C4'-P-C4' energy: -74.316
flat angles P-C4'-P energy: -51.723
tors. eta vs tors. theta energy: -104.376
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1193.833624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.833624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.174597 (E_RNA)
where:
Base-Base interactions energy: -839.189
where: short stacking energy: -339.642
Base-Backbone interact. energy: 1.133
local terms energy: -356.119438
where:
bonds (distance) C4'-P energy: -60.600
bonds (distance) P-C4' energy: -67.761
flat angles C4'-P-C4' energy: -71.959
flat angles P-C4'-P energy: -57.916
tors. eta vs tors. theta energy: -97.884
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1194.328516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.328516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.707509 (E_RNA)
where:
Base-Base interactions energy: -849.432
where: short stacking energy: -339.871
Base-Backbone interact. energy: 1.297
local terms energy: -347.572294
where:
bonds (distance) C4'-P energy: -61.238
bonds (distance) P-C4' energy: -58.263
flat angles C4'-P-C4' energy: -76.424
flat angles P-C4'-P energy: -52.844
tors. eta vs tors. theta energy: -98.804
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1112.702743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.702743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.384132 (E_RNA)
where:
Base-Base interactions energy: -786.115
where: short stacking energy: -302.365
Base-Backbone interact. energy: -1.427
local terms energy: -325.842097
where:
bonds (distance) C4'-P energy: -65.749
bonds (distance) P-C4' energy: -54.054
flat angles C4'-P-C4' energy: -82.285
flat angles P-C4'-P energy: -51.467
tors. eta vs tors. theta energy: -72.287
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -1000.511645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.511645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.014538 (E_RNA)
where:
Base-Base interactions energy: -711.119
where: short stacking energy: -302.611
Base-Backbone interact. energy: 0.155
local terms energy: -290.051005
where:
bonds (distance) C4'-P energy: -54.562
bonds (distance) P-C4' energy: -56.835
flat angles C4'-P-C4' energy: -63.284
flat angles P-C4'-P energy: -32.730
tors. eta vs tors. theta energy: -82.640
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -984.334341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.334341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.414323 (E_RNA)
where:
Base-Base interactions energy: -666.998
where: short stacking energy: -265.013
Base-Backbone interact. energy: -0.834
local terms energy: -318.582521
where:
bonds (distance) C4'-P energy: -61.247
bonds (distance) P-C4' energy: -70.416
flat angles C4'-P-C4' energy: -63.378
flat angles P-C4'-P energy: -39.255
tors. eta vs tors. theta energy: -84.287
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -913.686325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.686325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.235516 (E_RNA)
where:
Base-Base interactions energy: -607.355
where: short stacking energy: -249.135
Base-Backbone interact. energy: 1.230
local terms energy: -308.110442
where:
bonds (distance) C4'-P energy: -58.980
bonds (distance) P-C4' energy: -69.172
flat angles C4'-P-C4' energy: -66.457
flat angles P-C4'-P energy: -53.074
tors. eta vs tors. theta energy: -60.428
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -909.831824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.831824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.535986 (E_RNA)
where:
Base-Base interactions energy: -606.117
where: short stacking energy: -251.870
Base-Backbone interact. energy: -0.673
local terms energy: -304.746882
where:
bonds (distance) C4'-P energy: -61.284
bonds (distance) P-C4' energy: -62.656
flat angles C4'-P-C4' energy: -72.186
flat angles P-C4'-P energy: -40.782
tors. eta vs tors. theta energy: -67.840
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -834.806365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.806365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.210754 (E_RNA)
where:
Base-Base interactions energy: -569.646
where: short stacking energy: -226.366
Base-Backbone interact. energy: -2.376
local terms energy: -266.189282
where:
bonds (distance) C4'-P energy: -60.715
bonds (distance) P-C4' energy: -49.064
flat angles C4'-P-C4' energy: -61.780
flat angles P-C4'-P energy: -49.086
tors. eta vs tors. theta energy: -45.545
Dist. restrs. and SS energy: 3.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -807.341935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.341935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.750625 (E_RNA)
where:
Base-Base interactions energy: -574.172
where: short stacking energy: -225.396
Base-Backbone interact. energy: 1.707
local terms energy: -237.285862
where:
bonds (distance) C4'-P energy: -62.625
bonds (distance) P-C4' energy: -44.190
flat angles C4'-P-C4' energy: -54.450
flat angles P-C4'-P energy: -32.443
tors. eta vs tors. theta energy: -43.578
Dist. restrs. and SS energy: 2.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1272.412762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.412762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.727854 (E_RNA)
where:
Base-Base interactions energy: -910.361
where: short stacking energy: -367.884
Base-Backbone interact. energy: -2.891
local terms energy: -360.476119
where:
bonds (distance) C4'-P energy: -63.705
bonds (distance) P-C4' energy: -73.242
flat angles C4'-P-C4' energy: -73.796
flat angles P-C4'-P energy: -54.331
tors. eta vs tors. theta energy: -95.402
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1239.682959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.682959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.429112 (E_RNA)
where:
Base-Base interactions energy: -886.725
where: short stacking energy: -362.689
Base-Backbone interact. energy: -1.213
local terms energy: -353.490577
where:
bonds (distance) C4'-P energy: -65.802
bonds (distance) P-C4' energy: -65.068
flat angles C4'-P-C4' energy: -69.980
flat angles P-C4'-P energy: -51.792
tors. eta vs tors. theta energy: -100.849
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: 3, replica: 4
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1156.706124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.706124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.290112 (E_RNA)
where:
Base-Base interactions energy: -836.212
where: short stacking energy: -320.553
Base-Backbone interact. energy: -0.813
local terms energy: -320.265117
where:
bonds (distance) C4'-P energy: -59.550
bonds (distance) P-C4' energy: -47.562
flat angles C4'-P-C4' energy: -73.153
flat angles P-C4'-P energy: -46.953
tors. eta vs tors. theta energy: -93.048
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1082.607323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.607323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.057312 (E_RNA)
where:
Base-Base interactions energy: -755.043
where: short stacking energy: -309.512
Base-Backbone interact. energy: -1.961
local terms energy: -326.053298
where:
bonds (distance) C4'-P energy: -59.625
bonds (distance) P-C4' energy: -65.307
flat angles C4'-P-C4' energy: -70.225
flat angles P-C4'-P energy: -46.391
tors. eta vs tors. theta energy: -84.504
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -1009.260211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.260211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.611824 (E_RNA)
where:
Base-Base interactions energy: -679.912
where: short stacking energy: -296.589
Base-Backbone interact. energy: 2.883
local terms energy: -333.582960
where:
bonds (distance) C4'-P energy: -60.394
bonds (distance) P-C4' energy: -66.831
flat angles C4'-P-C4' energy: -72.642
flat angles P-C4'-P energy: -44.966
tors. eta vs tors. theta energy: -88.750
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -959.699037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.699037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.771331 (E_RNA)
where:
Base-Base interactions energy: -674.106
where: short stacking energy: -278.545
Base-Backbone interact. energy: 1.299
local terms energy: -287.963747
where:
bonds (distance) C4'-P energy: -40.876
bonds (distance) P-C4' energy: -66.960
flat angles C4'-P-C4' energy: -59.309
flat angles P-C4'-P energy: -50.650
tors. eta vs tors. theta energy: -70.170
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: 7, replica: 1
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -934.920775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.920775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.189183 (E_RNA)
where:
Base-Base interactions energy: -645.674
where: short stacking energy: -270.534
Base-Backbone interact. energy: -2.266
local terms energy: -287.248924
where:
bonds (distance) C4'-P energy: -50.938
bonds (distance) P-C4' energy: -63.269
flat angles C4'-P-C4' energy: -67.102
flat angles P-C4'-P energy: -37.227
tors. eta vs tors. theta energy: -68.713
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -914.186432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.186432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.787498 (E_RNA)
where:
Base-Base interactions energy: -627.093
where: short stacking energy: -263.135
Base-Backbone interact. energy: 1.803
local terms energy: -290.137725
where:
bonds (distance) C4'-P energy: -56.884
bonds (distance) P-C4' energy: -53.565
flat angles C4'-P-C4' energy: -68.458
flat angles P-C4'-P energy: -38.631
tors. eta vs tors. theta energy: -72.599
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -823.459080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.459080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.105091 (E_RNA)
where:
Base-Base interactions energy: -571.000
where: short stacking energy: -242.200
Base-Backbone interact. energy: 2.501
local terms energy: -256.606098
where:
bonds (distance) C4'-P energy: -63.183
bonds (distance) P-C4' energy: -53.473
flat angles C4'-P-C4' energy: -55.111
flat angles P-C4'-P energy: -36.098
tors. eta vs tors. theta energy: -48.741
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -785.080380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.080380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.147254 (E_RNA)
where:
Base-Base interactions energy: -545.777
where: short stacking energy: -230.408
Base-Backbone interact. energy: -0.877
local terms energy: -240.493296
where:
bonds (distance) C4'-P energy: -66.021
bonds (distance) P-C4' energy: -50.019
flat angles C4'-P-C4' energy: -51.210
flat angles P-C4'-P energy: -27.642
tors. eta vs tors. theta energy: -45.602
Dist. restrs. and SS energy: 2.067 (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: 10
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1276.913255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.913255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.300115 (E_RNA)
where:
Base-Base interactions energy: -904.424
where: short stacking energy: -355.377
Base-Backbone interact. energy: 0.835
local terms energy: -373.710910
where:
bonds (distance) C4'-P energy: -71.203
bonds (distance) P-C4' energy: -70.014
flat angles C4'-P-C4' energy: -80.909
flat angles P-C4'-P energy: -48.327
tors. eta vs tors. theta energy: -103.258
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1214.813460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.813460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.403847 (E_RNA)
where:
Base-Base interactions energy: -866.761
where: short stacking energy: -347.811
Base-Backbone interact. energy: 1.008
local terms energy: -349.651447
where:
bonds (distance) C4'-P energy: -65.565
bonds (distance) P-C4' energy: -66.586
flat angles C4'-P-C4' energy: -71.703
flat angles P-C4'-P energy: -42.403
tors. eta vs tors. theta energy: -103.396
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1157.817338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.817338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.333854 (E_RNA)
where:
Base-Base interactions energy: -821.045
where: short stacking energy: -343.214
Base-Backbone interact. energy: -3.242
local terms energy: -334.046641
where:
bonds (distance) C4'-P energy: -58.038
bonds (distance) P-C4' energy: -58.314
flat angles C4'-P-C4' energy: -72.799
flat angles P-C4'-P energy: -48.531
tors. eta vs tors. theta energy: -96.365
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1097.517081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.517081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.348242 (E_RNA)
where:
Base-Base interactions energy: -762.318
where: short stacking energy: -316.293
Base-Backbone interact. energy: 0.791
local terms energy: -336.821255
where:
bonds (distance) C4'-P energy: -57.903
bonds (distance) P-C4' energy: -70.590
flat angles C4'-P-C4' energy: -70.201
flat angles P-C4'-P energy: -45.707
tors. eta vs tors. theta energy: -92.420
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1016.079841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.079841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.873832 (E_RNA)
where:
Base-Base interactions energy: -703.312
where: short stacking energy: -313.574
Base-Backbone interact. energy: -0.312
local terms energy: -314.249997
where:
bonds (distance) C4'-P energy: -60.308
bonds (distance) P-C4' energy: -64.225
flat angles C4'-P-C4' energy: -62.863
flat angles P-C4'-P energy: -42.730
tors. eta vs tors. theta energy: -84.124
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: 6, replica: 8
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -939.108668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.108668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.699372 (E_RNA)
where:
Base-Base interactions energy: -649.128
where: short stacking energy: -277.523
Base-Backbone interact. energy: -0.492
local terms energy: -290.079510
where:
bonds (distance) C4'-P energy: -59.674
bonds (distance) P-C4' energy: -57.428
flat angles C4'-P-C4' energy: -68.485
flat angles P-C4'-P energy: -31.553
tors. eta vs tors. theta energy: -72.939
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -923.443071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.443071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.060548 (E_RNA)
where:
Base-Base interactions energy: -654.391
where: short stacking energy: -287.690
Base-Backbone interact. energy: 2.609
local terms energy: -272.278781
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -55.174
flat angles C4'-P-C4' energy: -64.276
flat angles P-C4'-P energy: -39.178
tors. eta vs tors. theta energy: -63.930
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -914.551939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.551939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.760776 (E_RNA)
where:
Base-Base interactions energy: -644.854
where: short stacking energy: -256.278
Base-Backbone interact. energy: -2.015
local terms energy: -268.891452
where:
bonds (distance) C4'-P energy: -54.800
bonds (distance) P-C4' energy: -57.662
flat angles C4'-P-C4' energy: -55.417
flat angles P-C4'-P energy: -34.187
tors. eta vs tors. theta energy: -66.826
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -796.553578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.553578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.163410 (E_RNA)
where:
Base-Base interactions energy: -562.898
where: short stacking energy: -231.038
Base-Backbone interact. energy: -1.403
local terms energy: -233.861914
where:
bonds (distance) C4'-P energy: -39.439
bonds (distance) P-C4' energy: -64.900
flat angles C4'-P-C4' energy: -56.543
flat angles P-C4'-P energy: -28.881
tors. eta vs tors. theta energy: -44.099
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: 10, replica: 3
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -818.128704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.128704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.754135 (E_RNA)
where:
Base-Base interactions energy: -566.708
where: short stacking energy: -230.035
Base-Backbone interact. energy: -2.550
local terms energy: -250.496132
where:
bonds (distance) C4'-P energy: -62.706
bonds (distance) P-C4' energy: -41.503
flat angles C4'-P-C4' energy: -68.569
flat angles P-C4'-P energy: -34.475
tors. eta vs tors. theta energy: -43.242
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1273.828118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.828118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.401929 (E_RNA)
where:
Base-Base interactions energy: -906.145
where: short stacking energy: -356.384
Base-Backbone interact. energy: -1.933
local terms energy: -366.323196
where:
bonds (distance) C4'-P energy: -72.524
bonds (distance) P-C4' energy: -63.851
flat angles C4'-P-C4' energy: -72.782
flat angles P-C4'-P energy: -56.344
tors. eta vs tors. theta energy: -100.824
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1218.576233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.576233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.918986 (E_RNA)
where:
Base-Base interactions energy: -858.338
where: short stacking energy: -356.914
Base-Backbone interact. energy: -0.575
local terms energy: -360.006186
where:
bonds (distance) C4'-P energy: -57.155
bonds (distance) P-C4' energy: -70.713
flat angles C4'-P-C4' energy: -69.415
flat angles P-C4'-P energy: -59.634
tors. eta vs tors. theta energy: -103.089
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1168.535515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.535515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.281267 (E_RNA)
where:
Base-Base interactions energy: -832.489
where: short stacking energy: -338.830
Base-Backbone interact. energy: -1.406
local terms energy: -335.386182
where:
bonds (distance) C4'-P energy: -54.244
bonds (distance) P-C4' energy: -58.389
flat angles C4'-P-C4' energy: -77.972
flat angles P-C4'-P energy: -52.748
tors. eta vs tors. theta energy: -92.033
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1068.817169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.817169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.437177 (E_RNA)
where:
Base-Base interactions energy: -740.269
where: short stacking energy: -302.204
Base-Backbone interact. energy: -1.231
local terms energy: -327.937308
where:
bonds (distance) C4'-P energy: -66.593
bonds (distance) P-C4' energy: -73.653
flat angles C4'-P-C4' energy: -63.087
flat angles P-C4'-P energy: -46.054
tors. eta vs tors. theta energy: -78.550
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1010.293773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.293773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.807657 (E_RNA)
where:
Base-Base interactions energy: -700.742
where: short stacking energy: -299.914
Base-Backbone interact. energy: -0.724
local terms energy: -309.341787
where:
bonds (distance) C4'-P energy: -57.311
bonds (distance) P-C4' energy: -53.417
flat angles C4'-P-C4' energy: -71.900
flat angles P-C4'-P energy: -57.874
tors. eta vs tors. theta energy: -68.839
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -946.259810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.259810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.180731 (E_RNA)
where:
Base-Base interactions energy: -630.122
where: short stacking energy: -257.300
Base-Backbone interact. energy: -1.484
local terms energy: -315.574655
where:
bonds (distance) C4'-P energy: -68.691
bonds (distance) P-C4' energy: -57.515
flat angles C4'-P-C4' energy: -72.289
flat angles P-C4'-P energy: -46.246
tors. eta vs tors. theta energy: -70.834
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -925.640660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.640660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.735177 (E_RNA)
where:
Base-Base interactions energy: -643.895
where: short stacking energy: -280.237
Base-Backbone interact. energy: -0.759
local terms energy: -282.080627
where:
bonds (distance) C4'-P energy: -45.709
bonds (distance) P-C4' energy: -61.455
flat angles C4'-P-C4' energy: -67.838
flat angles P-C4'-P energy: -37.618
tors. eta vs tors. theta energy: -69.460
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -906.724633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.724633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.621583 (E_RNA)
where:
Base-Base interactions energy: -637.404
where: short stacking energy: -259.985
Base-Backbone interact. energy: 1.272
local terms energy: -271.489670
where:
bonds (distance) C4'-P energy: -37.977
bonds (distance) P-C4' energy: -53.703
flat angles C4'-P-C4' energy: -64.746
flat angles P-C4'-P energy: -33.071
tors. eta vs tors. theta energy: -81.992
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -824.193620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.193620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.425872 (E_RNA)
where:
Base-Base interactions energy: -559.473
where: short stacking energy: -238.904
Base-Backbone interact. energy: 0.802
local terms energy: -269.755075
where:
bonds (distance) C4'-P energy: -47.105
bonds (distance) P-C4' energy: -52.513
flat angles C4'-P-C4' energy: -73.234
flat angles P-C4'-P energy: -42.275
tors. eta vs tors. theta energy: -54.628
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: 10, replica: 3
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -809.102797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.102797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.705612 (E_RNA)
where:
Base-Base interactions energy: -565.188
where: short stacking energy: -243.072
Base-Backbone interact. energy: -2.900
local terms energy: -245.617980
where:
bonds (distance) C4'-P energy: -44.352
bonds (distance) P-C4' energy: -40.625
flat angles C4'-P-C4' energy: -65.133
flat angles P-C4'-P energy: -37.030
tors. eta vs tors. theta energy: -58.478
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: 1, replica: 7
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1245.307414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.307414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.751252 (E_RNA)
where:
Base-Base interactions energy: -881.284
where: short stacking energy: -360.184
Base-Backbone interact. energy: -1.342
local terms energy: -364.125327
where:
bonds (distance) C4'-P energy: -70.459
bonds (distance) P-C4' energy: -64.475
flat angles C4'-P-C4' energy: -79.985
flat angles P-C4'-P energy: -49.648
tors. eta vs tors. theta energy: -99.559
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: 2, replica: 10
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1254.963878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.963878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.027172 (E_RNA)
where:
Base-Base interactions energy: -887.091
where: short stacking energy: -353.488
Base-Backbone interact. energy: -1.329
local terms energy: -367.607145
where:
bonds (distance) C4'-P energy: -61.387
bonds (distance) P-C4' energy: -57.834
flat angles C4'-P-C4' energy: -77.718
flat angles P-C4'-P energy: -65.858
tors. eta vs tors. theta energy: -104.811
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1153.197766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.197766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.109413 (E_RNA)
where:
Base-Base interactions energy: -808.280
where: short stacking energy: -327.681
Base-Backbone interact. energy: -1.390
local terms energy: -344.438603
where:
bonds (distance) C4'-P energy: -58.990
bonds (distance) P-C4' energy: -72.335
flat angles C4'-P-C4' energy: -73.696
flat angles P-C4'-P energy: -48.380
tors. eta vs tors. theta energy: -91.038
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -1072.183197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.183197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.334610 (E_RNA)
where:
Base-Base interactions energy: -751.949
where: short stacking energy: -316.542
Base-Backbone interact. energy: -1.553
local terms energy: -320.832482
where:
bonds (distance) C4'-P energy: -51.105
bonds (distance) P-C4' energy: -73.071
flat angles C4'-P-C4' energy: -69.725
flat angles P-C4'-P energy: -49.857
tors. eta vs tors. theta energy: -77.074
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: 5, replica: 6
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -986.324740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.324740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.956248 (E_RNA)
where:
Base-Base interactions energy: -678.349
where: short stacking energy: -277.843
Base-Backbone interact. energy: -0.658
local terms energy: -307.949843
where:
bonds (distance) C4'-P energy: -49.798
bonds (distance) P-C4' energy: -63.949
flat angles C4'-P-C4' energy: -74.950
flat angles P-C4'-P energy: -47.154
tors. eta vs tors. theta energy: -72.099
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -942.357329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.357329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.728390 (E_RNA)
where:
Base-Base interactions energy: -650.772
where: short stacking energy: -263.790
Base-Backbone interact. energy: -1.034
local terms energy: -291.922330
where:
bonds (distance) C4'-P energy: -56.549
bonds (distance) P-C4' energy: -67.748
flat angles C4'-P-C4' energy: -56.549
flat angles P-C4'-P energy: -41.194
tors. eta vs tors. theta energy: -69.882
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -934.097214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.097214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.713532 (E_RNA)
where:
Base-Base interactions energy: -653.092
where: short stacking energy: -288.658
Base-Backbone interact. energy: -0.255
local terms energy: -283.559493
where:
bonds (distance) C4'-P energy: -54.399
bonds (distance) P-C4' energy: -52.745
flat angles C4'-P-C4' energy: -67.984
flat angles P-C4'-P energy: -36.266
tors. eta vs tors. theta energy: -72.165
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -920.854426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.854426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.627016 (E_RNA)
where:
Base-Base interactions energy: -650.634
where: short stacking energy: -259.591
Base-Backbone interact. energy: -1.126
local terms energy: -269.866802
where:
bonds (distance) C4'-P energy: -43.589
bonds (distance) P-C4' energy: -61.790
flat angles C4'-P-C4' energy: -69.153
flat angles P-C4'-P energy: -31.631
tors. eta vs tors. theta energy: -63.704
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -825.887800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.887800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.023164 (E_RNA)
where:
Base-Base interactions energy: -586.872
where: short stacking energy: -231.170
Base-Backbone interact. energy: 0.350
local terms energy: -241.501340
where:
bonds (distance) C4'-P energy: -48.514
bonds (distance) P-C4' energy: -53.449
flat angles C4'-P-C4' energy: -54.162
flat angles P-C4'-P energy: -37.996
tors. eta vs tors. theta energy: -47.380
Dist. restrs. and SS energy: 2.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -804.655044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.655044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.804458 (E_RNA)
where:
Base-Base interactions energy: -564.657
where: short stacking energy: -225.361
Base-Backbone interact. energy: 0.010
local terms energy: -244.157275
where:
bonds (distance) C4'-P energy: -48.569
bonds (distance) P-C4' energy: -58.617
flat angles C4'-P-C4' energy: -47.472
flat angles P-C4'-P energy: -41.109
tors. eta vs tors. theta energy: -48.390
Dist. restrs. and SS energy: 4.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1259.080916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.080916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.679607 (E_RNA)
where:
Base-Base interactions energy: -900.532
where: short stacking energy: -363.839
Base-Backbone interact. energy: -1.576
local terms energy: -358.572069
where:
bonds (distance) C4'-P energy: -64.517
bonds (distance) P-C4' energy: -64.948
flat angles C4'-P-C4' energy: -77.704
flat angles P-C4'-P energy: -50.446
tors. eta vs tors. theta energy: -100.957
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1274.173042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.173042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.992046 (E_RNA)
where:
Base-Base interactions energy: -910.305
where: short stacking energy: -363.884
Base-Backbone interact. energy: -2.275
local terms energy: -362.412309
where:
bonds (distance) C4'-P energy: -72.050
bonds (distance) P-C4' energy: -65.876
flat angles C4'-P-C4' energy: -79.301
flat angles P-C4'-P energy: -42.973
tors. eta vs tors. theta energy: -102.213
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1152.452237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.452237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.818427 (E_RNA)
where:
Base-Base interactions energy: -805.861
where: short stacking energy: -321.766
Base-Backbone interact. energy: -0.913
local terms energy: -346.043943
where:
bonds (distance) C4'-P energy: -64.262
bonds (distance) P-C4' energy: -65.283
flat angles C4'-P-C4' energy: -72.072
flat angles P-C4'-P energy: -47.623
tors. eta vs tors. theta energy: -96.804
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1102.119740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.119740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.082908 (E_RNA)
where:
Base-Base interactions energy: -769.235
where: short stacking energy: -315.280
Base-Backbone interact. energy: -0.634
local terms energy: -336.213901
where:
bonds (distance) C4'-P energy: -63.925
bonds (distance) P-C4' energy: -61.711
flat angles C4'-P-C4' energy: -71.517
flat angles P-C4'-P energy: -50.596
tors. eta vs tors. theta energy: -88.465
Dist. restrs. and SS energy: 3.963 (S_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: 427
Temperature: 1.100000
Total energy: -1005.542722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.542722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.774652 (E_RNA)
where:
Base-Base interactions energy: -691.999
where: short stacking energy: -297.462
Base-Backbone interact. energy: 1.249
local terms energy: -316.024162
where:
bonds (distance) C4'-P energy: -58.785
bonds (distance) P-C4' energy: -66.669
flat angles C4'-P-C4' energy: -64.203
flat angles P-C4'-P energy: -42.607
tors. eta vs tors. theta energy: -83.760
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -962.450134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.450134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.696825 (E_RNA)
where:
Base-Base interactions energy: -667.472
where: short stacking energy: -291.296
Base-Backbone interact. energy: 0.213
local terms energy: -296.438476
where:
bonds (distance) C4'-P energy: -54.519
bonds (distance) P-C4' energy: -49.831
flat angles C4'-P-C4' energy: -67.201
flat angles P-C4'-P energy: -51.626
tors. eta vs tors. theta energy: -73.262
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -956.291115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.291115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.895678 (E_RNA)
where:
Base-Base interactions energy: -666.214
where: short stacking energy: -282.340
Base-Backbone interact. energy: -0.713
local terms energy: -289.967964
where:
bonds (distance) C4'-P energy: -60.086
bonds (distance) P-C4' energy: -51.428
flat angles C4'-P-C4' energy: -66.746
flat angles P-C4'-P energy: -41.500
tors. eta vs tors. theta energy: -70.208
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -921.218002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.218002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.780085 (E_RNA)
where:
Base-Base interactions energy: -644.798
where: short stacking energy: -278.183
Base-Backbone interact. energy: -0.754
local terms energy: -277.228010
where:
bonds (distance) C4'-P energy: -57.224
bonds (distance) P-C4' energy: -60.363
flat angles C4'-P-C4' energy: -54.090
flat angles P-C4'-P energy: -36.537
tors. eta vs tors. theta energy: -69.015
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: 9, replica: 3
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -849.732908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.732908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.877312 (E_RNA)
where:
Base-Base interactions energy: -580.352
where: short stacking energy: -240.395
Base-Backbone interact. energy: -2.926
local terms energy: -271.600061
where:
bonds (distance) C4'-P energy: -52.994
bonds (distance) P-C4' energy: -53.944
flat angles C4'-P-C4' energy: -66.316
flat angles P-C4'-P energy: -35.221
tors. eta vs tors. theta energy: -63.126
Dist. restrs. and SS energy: 5.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -777.612415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.612415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.991848 (E_RNA)
where:
Base-Base interactions energy: -546.266
where: short stacking energy: -206.553
Base-Backbone interact. energy: 1.844
local terms energy: -236.569657
where:
bonds (distance) C4'-P energy: -43.684
bonds (distance) P-C4' energy: -65.395
flat angles C4'-P-C4' energy: -56.593
flat angles P-C4'-P energy: -33.449
tors. eta vs tors. theta energy: -37.449
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: 1, replica: 10
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1279.818142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.818142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.251730 (E_RNA)
where:
Base-Base interactions energy: -908.413
where: short stacking energy: -360.071
Base-Backbone interact. energy: -1.471
local terms energy: -370.367696
where:
bonds (distance) C4'-P energy: -69.879
bonds (distance) P-C4' energy: -65.548
flat angles C4'-P-C4' energy: -81.349
flat angles P-C4'-P energy: -51.142
tors. eta vs tors. theta energy: -102.450
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1233.354035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.354035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.558565 (E_RNA)
where:
Base-Base interactions energy: -884.675
where: short stacking energy: -350.134
Base-Backbone interact. energy: 1.176
local terms energy: -350.059338
where:
bonds (distance) C4'-P energy: -53.699
bonds (distance) P-C4' energy: -68.624
flat angles C4'-P-C4' energy: -72.322
flat angles P-C4'-P energy: -54.336
tors. eta vs tors. theta energy: -101.078
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1172.117287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.117287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.692411 (E_RNA)
where:
Base-Base interactions energy: -825.092
where: short stacking energy: -332.488
Base-Backbone interact. energy: -2.323
local terms energy: -345.277491
where:
bonds (distance) C4'-P energy: -51.374
bonds (distance) P-C4' energy: -66.477
flat angles C4'-P-C4' energy: -82.335
flat angles P-C4'-P energy: -52.298
tors. eta vs tors. theta energy: -92.794
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1056.554266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.554266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.136800 (E_RNA)
where:
Base-Base interactions energy: -727.427
where: short stacking energy: -293.044
Base-Backbone interact. energy: -0.966
local terms energy: -330.743783
where:
bonds (distance) C4'-P energy: -62.341
bonds (distance) P-C4' energy: -68.691
flat angles C4'-P-C4' energy: -79.610
flat angles P-C4'-P energy: -43.044
tors. eta vs tors. theta energy: -77.058
Dist. restrs. and SS energy: 2.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -965.701650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.701650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.044107 (E_RNA)
where:
Base-Base interactions energy: -668.424
where: short stacking energy: -296.337
Base-Backbone interact. energy: -0.910
local terms energy: -296.709246
where:
bonds (distance) C4'-P energy: -48.443
bonds (distance) P-C4' energy: -61.061
flat angles C4'-P-C4' energy: -70.031
flat angles P-C4'-P energy: -42.243
tors. eta vs tors. theta energy: -74.931
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -987.562305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.562305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.206982 (E_RNA)
where:
Base-Base interactions energy: -692.457
where: short stacking energy: -294.224
Base-Backbone interact. energy: -1.145
local terms energy: -294.604885
where:
bonds (distance) C4'-P energy: -57.650
bonds (distance) P-C4' energy: -63.072
flat angles C4'-P-C4' energy: -65.850
flat angles P-C4'-P energy: -32.693
tors. eta vs tors. theta energy: -75.340
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -927.865379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.865379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.295264 (E_RNA)
where:
Base-Base interactions energy: -655.610
where: short stacking energy: -284.465
Base-Backbone interact. energy: -2.419
local terms energy: -270.265776
where:
bonds (distance) C4'-P energy: -49.105
bonds (distance) P-C4' energy: -52.559
flat angles C4'-P-C4' energy: -54.976
flat angles P-C4'-P energy: -50.925
tors. eta vs tors. theta energy: -62.701
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -908.809942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.809942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.583983 (E_RNA)
where:
Base-Base interactions energy: -618.226
where: short stacking energy: -266.352
Base-Backbone interact. energy: 2.680
local terms energy: -296.037779
where:
bonds (distance) C4'-P energy: -43.214
bonds (distance) P-C4' energy: -64.805
flat angles C4'-P-C4' energy: -71.152
flat angles P-C4'-P energy: -50.549
tors. eta vs tors. theta energy: -66.318
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: 9, replica: 5
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -842.573925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.573925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.127538 (E_RNA)
where:
Base-Base interactions energy: -602.755
where: short stacking energy: -239.124
Base-Backbone interact. energy: -2.499
local terms energy: -238.873258
where:
bonds (distance) C4'-P energy: -39.254
bonds (distance) P-C4' energy: -55.934
flat angles C4'-P-C4' energy: -59.574
flat angles P-C4'-P energy: -35.321
tors. eta vs tors. theta energy: -48.791
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -788.735181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.735181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.990502 (E_RNA)
where:
Base-Base interactions energy: -531.718
where: short stacking energy: -222.675
Base-Backbone interact. energy: -1.665
local terms energy: -263.607880
where:
bonds (distance) C4'-P energy: -70.139
bonds (distance) P-C4' energy: -54.283
flat angles C4'-P-C4' energy: -69.959
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -49.144
Dist. restrs. and SS energy: 8.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1278.500184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.500184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.912729 (E_RNA)
where:
Base-Base interactions energy: -899.870
where: short stacking energy: -369.714
Base-Backbone interact. energy: 0.137
local terms energy: -379.180010
where:
bonds (distance) C4'-P energy: -64.656
bonds (distance) P-C4' energy: -72.109
flat angles C4'-P-C4' energy: -79.469
flat angles P-C4'-P energy: -61.258
tors. eta vs tors. theta energy: -101.688
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1238.933136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.933136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.576834 (E_RNA)
where:
Base-Base interactions energy: -883.284
where: short stacking energy: -376.885
Base-Backbone interact. energy: 0.723
local terms energy: -357.015172
where:
bonds (distance) C4'-P energy: -63.061
bonds (distance) P-C4' energy: -62.302
flat angles C4'-P-C4' energy: -74.551
flat angles P-C4'-P energy: -54.594
tors. eta vs tors. theta energy: -102.507
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1169.909807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.909807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.304499 (E_RNA)
where:
Base-Base interactions energy: -821.440
where: short stacking energy: -337.377
Base-Backbone interact. energy: -0.811
local terms energy: -348.054234
where:
bonds (distance) C4'-P energy: -65.391
bonds (distance) P-C4' energy: -70.737
flat angles C4'-P-C4' energy: -70.775
flat angles P-C4'-P energy: -49.756
tors. eta vs tors. theta energy: -91.396
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1029.129808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.129808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.900249 (E_RNA)
where:
Base-Base interactions energy: -723.911
where: short stacking energy: -292.546
Base-Backbone interact. energy: -1.326
local terms energy: -306.663462
where:
bonds (distance) C4'-P energy: -62.091
bonds (distance) P-C4' energy: -50.746
flat angles C4'-P-C4' energy: -72.814
flat angles P-C4'-P energy: -47.878
tors. eta vs tors. theta energy: -73.134
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: 5, replica: 8
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -984.505500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.505500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.922825 (E_RNA)
where:
Base-Base interactions energy: -665.248
where: short stacking energy: -301.029
Base-Backbone interact. energy: -1.511
local terms energy: -318.164080
where:
bonds (distance) C4'-P energy: -57.224
bonds (distance) P-C4' energy: -69.549
flat angles C4'-P-C4' energy: -71.408
flat angles P-C4'-P energy: -46.221
tors. eta vs tors. theta energy: -73.762
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -1021.591286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.591286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.136106 (E_RNA)
where:
Base-Base interactions energy: -693.102
where: short stacking energy: -291.648
Base-Backbone interact. energy: -0.556
local terms energy: -328.993902
where:
bonds (distance) C4'-P energy: -66.104
bonds (distance) P-C4' energy: -67.339
flat angles C4'-P-C4' energy: -70.010
flat angles P-C4'-P energy: -51.548
tors. eta vs tors. theta energy: -73.994
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -935.349971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.349971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.994408 (E_RNA)
where:
Base-Base interactions energy: -622.271
where: short stacking energy: -277.752
Base-Backbone interact. energy: -2.571
local terms energy: -311.152327
where:
bonds (distance) C4'-P energy: -59.534
bonds (distance) P-C4' energy: -63.662
flat angles C4'-P-C4' energy: -71.044
flat angles P-C4'-P energy: -46.562
tors. eta vs tors. theta energy: -70.350
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -876.133432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.133432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.794463 (E_RNA)
where:
Base-Base interactions energy: -608.208
where: short stacking energy: -249.583
Base-Backbone interact. energy: -0.932
local terms energy: -268.654729
where:
bonds (distance) C4'-P energy: -60.335
bonds (distance) P-C4' energy: -52.661
flat angles C4'-P-C4' energy: -60.176
flat angles P-C4'-P energy: -28.139
tors. eta vs tors. theta energy: -67.343
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -892.823966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.823966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.396484 (E_RNA)
where:
Base-Base interactions energy: -599.818
where: short stacking energy: -239.609
Base-Backbone interact. energy: -0.466
local terms energy: -295.111659
where:
bonds (distance) C4'-P energy: -41.609
bonds (distance) P-C4' energy: -62.568
flat angles C4'-P-C4' energy: -67.789
flat angles P-C4'-P energy: -51.346
tors. eta vs tors. theta energy: -71.800
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: 10, replica: 3
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -783.409246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.409246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.289403 (E_RNA)
where:
Base-Base interactions energy: -539.962
where: short stacking energy: -218.938
Base-Backbone interact. energy: 0.399
local terms energy: -249.726626
where:
bonds (distance) C4'-P energy: -54.562
bonds (distance) P-C4' energy: -59.329
flat angles C4'-P-C4' energy: -61.206
flat angles P-C4'-P energy: -28.161
tors. eta vs tors. theta energy: -46.468
Dist. restrs. and SS energy: 5.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1267.811182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.811182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.892508 (E_RNA)
where:
Base-Base interactions energy: -895.229
where: short stacking energy: -362.028
Base-Backbone interact. energy: -0.806
local terms energy: -372.857521
where:
bonds (distance) C4'-P energy: -68.798
bonds (distance) P-C4' energy: -74.120
flat angles C4'-P-C4' energy: -82.425
flat angles P-C4'-P energy: -47.793
tors. eta vs tors. theta energy: -99.722
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: 2, replica: 7
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1232.934865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.934865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.463003 (E_RNA)
where:
Base-Base interactions energy: -864.225
where: short stacking energy: -355.044
Base-Backbone interact. energy: 0.354
local terms energy: -370.591954
where:
bonds (distance) C4'-P energy: -60.569
bonds (distance) P-C4' energy: -67.481
flat angles C4'-P-C4' energy: -74.778
flat angles P-C4'-P energy: -64.179
tors. eta vs tors. theta energy: -103.585
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1181.215117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.215117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.459445 (E_RNA)
where:
Base-Base interactions energy: -827.837
where: short stacking energy: -331.575
Base-Backbone interact. energy: -1.149
local terms energy: -352.474168
where:
bonds (distance) C4'-P energy: -51.990
bonds (distance) P-C4' energy: -65.054
flat angles C4'-P-C4' energy: -76.824
flat angles P-C4'-P energy: -57.392
tors. eta vs tors. theta energy: -101.214
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1051.241787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.241787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.830097 (E_RNA)
where:
Base-Base interactions energy: -723.546
where: short stacking energy: -308.033
Base-Backbone interact. energy: -0.044
local terms energy: -329.239411
where:
bonds (distance) C4'-P energy: -67.643
bonds (distance) P-C4' energy: -52.817
flat angles C4'-P-C4' energy: -69.143
flat angles P-C4'-P energy: -52.503
tors. eta vs tors. theta energy: -87.134
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1029.408757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.408757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.982539 (E_RNA)
where:
Base-Base interactions energy: -712.609
where: short stacking energy: -305.295
Base-Backbone interact. energy: -0.432
local terms energy: -316.940867
where:
bonds (distance) C4'-P energy: -37.970
bonds (distance) P-C4' energy: -73.619
flat angles C4'-P-C4' energy: -75.132
flat angles P-C4'-P energy: -48.316
tors. eta vs tors. theta energy: -81.904
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -958.064901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.064901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.745066 (E_RNA)
where:
Base-Base interactions energy: -680.451
where: short stacking energy: -279.288
Base-Backbone interact. energy: -1.081
local terms energy: -277.213750
where:
bonds (distance) C4'-P energy: -57.032
bonds (distance) P-C4' energy: -47.812
flat angles C4'-P-C4' energy: -66.114
flat angles P-C4'-P energy: -41.314
tors. eta vs tors. theta energy: -64.941
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -923.139259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.139259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.712644 (E_RNA)
where:
Base-Base interactions energy: -652.788
where: short stacking energy: -253.689
Base-Backbone interact. energy: -1.794
local terms energy: -269.131380
where:
bonds (distance) C4'-P energy: -47.417
bonds (distance) P-C4' energy: -52.967
flat angles C4'-P-C4' energy: -71.368
flat angles P-C4'-P energy: -40.337
tors. eta vs tors. theta energy: -57.041
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -879.120131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.120131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.171205 (E_RNA)
where:
Base-Base interactions energy: -597.247
where: short stacking energy: -248.218
Base-Backbone interact. energy: 3.911
local terms energy: -287.835502
where:
bonds (distance) C4'-P energy: -66.411
bonds (distance) P-C4' energy: -59.543
flat angles C4'-P-C4' energy: -70.691
flat angles P-C4'-P energy: -37.172
tors. eta vs tors. theta energy: -54.017
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: 9, replica: 1
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -903.539334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.539334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.101372 (E_RNA)
where:
Base-Base interactions energy: -618.609
where: short stacking energy: -264.953
Base-Backbone interact. energy: -0.875
local terms energy: -284.617644
where:
bonds (distance) C4'-P energy: -62.266
bonds (distance) P-C4' energy: -48.563
flat angles C4'-P-C4' energy: -60.997
flat angles P-C4'-P energy: -47.330
tors. eta vs tors. theta energy: -65.461
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -749.763023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.763023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.604110 (E_RNA)
where:
Base-Base interactions energy: -520.071
where: short stacking energy: -210.373
Base-Backbone interact. energy: -0.937
local terms energy: -234.595471
where:
bonds (distance) C4'-P energy: -48.810
bonds (distance) P-C4' energy: -31.267
flat angles C4'-P-C4' energy: -56.117
flat angles P-C4'-P energy: -48.102
tors. eta vs tors. theta energy: -50.300
Dist. restrs. and SS energy: 5.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1288.193361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.193361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.065789 (E_RNA)
where:
Base-Base interactions energy: -911.382
where: short stacking energy: -385.884
Base-Backbone interact. energy: 0.833
local terms energy: -378.516972
where:
bonds (distance) C4'-P energy: -63.042
bonds (distance) P-C4' energy: -68.856
flat angles C4'-P-C4' energy: -82.152
flat angles P-C4'-P energy: -57.155
tors. eta vs tors. theta energy: -107.311
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1250.895847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.895847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.268902 (E_RNA)
where:
Base-Base interactions energy: -871.089
where: short stacking energy: -356.768
Base-Backbone interact. energy: -0.528
local terms energy: -379.652279
where:
bonds (distance) C4'-P energy: -70.641
bonds (distance) P-C4' energy: -58.898
flat angles C4'-P-C4' energy: -80.910
flat angles P-C4'-P energy: -63.171
tors. eta vs tors. theta energy: -106.032
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1167.395393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.395393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.041304 (E_RNA)
where:
Base-Base interactions energy: -810.778
where: short stacking energy: -333.015
Base-Backbone interact. energy: -1.355
local terms energy: -355.908408
where:
bonds (distance) C4'-P energy: -69.578
bonds (distance) P-C4' energy: -71.547
flat angles C4'-P-C4' energy: -74.054
flat angles P-C4'-P energy: -46.608
tors. eta vs tors. theta energy: -94.121
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1054.826309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.826309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.647614 (E_RNA)
where:
Base-Base interactions energy: -704.128
where: short stacking energy: -307.711
Base-Backbone interact. energy: -1.239
local terms energy: -350.280977
where:
bonds (distance) C4'-P energy: -66.480
bonds (distance) P-C4' energy: -70.426
flat angles C4'-P-C4' energy: -79.432
flat angles P-C4'-P energy: -49.777
tors. eta vs tors. theta energy: -84.167
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -1032.169007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.169007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.737016 (E_RNA)
where:
Base-Base interactions energy: -745.621
where: short stacking energy: -321.235
Base-Backbone interact. energy: 2.678
local terms energy: -292.849190
where:
bonds (distance) C4'-P energy: -49.785
bonds (distance) P-C4' energy: -43.484
flat angles C4'-P-C4' energy: -75.279
flat angles P-C4'-P energy: -42.988
tors. eta vs tors. theta energy: -81.314
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -944.752119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.752119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.233207 (E_RNA)
where:
Base-Base interactions energy: -638.767
where: short stacking energy: -271.405
Base-Backbone interact. energy: -0.866
local terms energy: -306.093426
where:
bonds (distance) C4'-P energy: -59.604
bonds (distance) P-C4' energy: -62.278
flat angles C4'-P-C4' energy: -73.034
flat angles P-C4'-P energy: -35.040
tors. eta vs tors. theta energy: -76.137
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -927.157306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.157306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.777926 (E_RNA)
where:
Base-Base interactions energy: -645.325
where: short stacking energy: -276.649
Base-Backbone interact. energy: -1.695
local terms energy: -280.757353
where:
bonds (distance) C4'-P energy: -43.333
bonds (distance) P-C4' energy: -55.905
flat angles C4'-P-C4' energy: -64.096
flat angles P-C4'-P energy: -42.940
tors. eta vs tors. theta energy: -74.483
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -913.220236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.220236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.772520 (E_RNA)
where:
Base-Base interactions energy: -622.382
where: short stacking energy: -267.158
Base-Backbone interact. energy: 0.469
local terms energy: -292.859490
where:
bonds (distance) C4'-P energy: -54.451
bonds (distance) P-C4' energy: -60.974
flat angles C4'-P-C4' energy: -59.640
flat angles P-C4'-P energy: -38.115
tors. eta vs tors. theta energy: -79.680
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: 9, replica: 5
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -816.706421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.706421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.137598 (E_RNA)
where:
Base-Base interactions energy: -571.489
where: short stacking energy: -231.067
Base-Backbone interact. energy: -1.256
local terms energy: -246.392518
where:
bonds (distance) C4'-P energy: -62.540
bonds (distance) P-C4' energy: -46.147
flat angles C4'-P-C4' energy: -56.966
flat angles P-C4'-P energy: -33.846
tors. eta vs tors. theta energy: -46.894
Dist. restrs. and SS energy: 2.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -762.376392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.376392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.513534 (E_RNA)
where:
Base-Base interactions energy: -516.446
where: short stacking energy: -212.016
Base-Backbone interact. energy: 2.153
local terms energy: -251.219793
where:
bonds (distance) C4'-P energy: -58.239
bonds (distance) P-C4' energy: -58.155
flat angles C4'-P-C4' energy: -54.488
flat angles P-C4'-P energy: -34.828
tors. eta vs tors. theta energy: -45.510
Dist. restrs. and SS energy: 3.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1267.521714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.521714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.669118 (E_RNA)
where:
Base-Base interactions energy: -897.998
where: short stacking energy: -343.505
Base-Backbone interact. energy: -1.885
local terms energy: -367.785515
where:
bonds (distance) C4'-P energy: -63.984
bonds (distance) P-C4' energy: -63.527
flat angles C4'-P-C4' energy: -80.729
flat angles P-C4'-P energy: -61.451
tors. eta vs tors. theta energy: -98.095
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1221.665305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.665305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.914334 (E_RNA)
where:
Base-Base interactions energy: -869.437
where: short stacking energy: -350.246
Base-Backbone interact. energy: -1.566
local terms energy: -350.911273
where:
bonds (distance) C4'-P energy: -57.423
bonds (distance) P-C4' energy: -71.902
flat angles C4'-P-C4' energy: -68.618
flat angles P-C4'-P energy: -51.554
tors. eta vs tors. theta energy: -101.415
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1156.240160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.240160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.027264 (E_RNA)
where:
Base-Base interactions energy: -808.465
where: short stacking energy: -340.245
Base-Backbone interact. energy: -2.093
local terms energy: -346.469044
where:
bonds (distance) C4'-P energy: -66.895
bonds (distance) P-C4' energy: -62.782
flat angles C4'-P-C4' energy: -70.748
flat angles P-C4'-P energy: -54.621
tors. eta vs tors. theta energy: -91.423
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1050.095981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.095981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.600553 (E_RNA)
where:
Base-Base interactions energy: -705.714
where: short stacking energy: -314.154
Base-Backbone interact. energy: -0.518
local terms energy: -344.368455
where:
bonds (distance) C4'-P energy: -66.305
bonds (distance) P-C4' energy: -64.294
flat angles C4'-P-C4' energy: -73.005
flat angles P-C4'-P energy: -48.959
tors. eta vs tors. theta energy: -91.806
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1025.971667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.971667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.784154 (E_RNA)
where:
Base-Base interactions energy: -708.582
where: short stacking energy: -299.864
Base-Backbone interact. energy: -1.038
local terms energy: -318.468025
where:
bonds (distance) C4'-P energy: -57.648
bonds (distance) P-C4' energy: -62.496
flat angles C4'-P-C4' energy: -65.572
flat angles P-C4'-P energy: -51.938
tors. eta vs tors. theta energy: -80.814
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -944.689116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.689116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.932926 (E_RNA)
where:
Base-Base interactions energy: -643.848
where: short stacking energy: -268.925
Base-Backbone interact. energy: 0.289
local terms energy: -301.373880
where:
bonds (distance) C4'-P energy: -70.727
bonds (distance) P-C4' energy: -59.762
flat angles C4'-P-C4' energy: -66.833
flat angles P-C4'-P energy: -32.687
tors. eta vs tors. theta energy: -71.365
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -944.489834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.489834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.206458 (E_RNA)
where:
Base-Base interactions energy: -652.433
where: short stacking energy: -279.636
Base-Backbone interact. energy: -0.914
local terms energy: -291.859833
where:
bonds (distance) C4'-P energy: -66.786
bonds (distance) P-C4' energy: -55.217
flat angles C4'-P-C4' energy: -57.547
flat angles P-C4'-P energy: -35.086
tors. eta vs tors. theta energy: -77.224
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -887.875739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.875739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.436384 (E_RNA)
where:
Base-Base interactions energy: -633.186
where: short stacking energy: -254.860
Base-Backbone interact. energy: 0.866
local terms energy: -256.116473
where:
bonds (distance) C4'-P energy: -47.800
bonds (distance) P-C4' energy: -61.528
flat angles C4'-P-C4' energy: -52.412
flat angles P-C4'-P energy: -40.440
tors. eta vs tors. theta energy: -53.937
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -800.990916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.990916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.153913 (E_RNA)
where:
Base-Base interactions energy: -552.529
where: short stacking energy: -220.805
Base-Backbone interact. energy: -2.193
local terms energy: -249.431486
where:
bonds (distance) C4'-P energy: -50.349
bonds (distance) P-C4' energy: -57.854
flat angles C4'-P-C4' energy: -46.479
flat angles P-C4'-P energy: -34.141
tors. eta vs tors. theta energy: -60.609
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: 10, replica: 3
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -779.615488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.615488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.757150 (E_RNA)
where:
Base-Base interactions energy: -537.289
where: short stacking energy: -214.940
Base-Backbone interact. energy: -1.324
local terms energy: -243.676922
where:
bonds (distance) C4'-P energy: -54.718
bonds (distance) P-C4' energy: -58.551
flat angles C4'-P-C4' energy: -63.502
flat angles P-C4'-P energy: -29.708
tors. eta vs tors. theta energy: -37.198
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1253.950784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.950784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.253719 (E_RNA)
where:
Base-Base interactions energy: -884.427
where: short stacking energy: -341.861
Base-Backbone interact. energy: -1.544
local terms energy: -368.282076
where:
bonds (distance) C4'-P energy: -66.132
bonds (distance) P-C4' energy: -70.992
flat angles C4'-P-C4' energy: -73.839
flat angles P-C4'-P energy: -60.165
tors. eta vs tors. theta energy: -97.155
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1230.345979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.345979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.137783 (E_RNA)
where:
Base-Base interactions energy: -879.894
where: short stacking energy: -348.257
Base-Backbone interact. energy: -2.022
local terms energy: -349.971737
where:
bonds (distance) C4'-P energy: -66.587
bonds (distance) P-C4' energy: -61.240
flat angles C4'-P-C4' energy: -65.714
flat angles P-C4'-P energy: -57.086
tors. eta vs tors. theta energy: -99.345
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1177.310460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.310460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.983764 (E_RNA)
where:
Base-Base interactions energy: -830.060
where: short stacking energy: -350.297
Base-Backbone interact. energy: -1.670
local terms energy: -346.253446
where:
bonds (distance) C4'-P energy: -62.723
bonds (distance) P-C4' energy: -75.264
flat angles C4'-P-C4' energy: -73.110
flat angles P-C4'-P energy: -43.368
tors. eta vs tors. theta energy: -91.787
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1073.987013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.987013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.040918 (E_RNA)
where:
Base-Base interactions energy: -739.695
where: short stacking energy: -295.787
Base-Backbone interact. energy: -0.417
local terms energy: -334.929662
where:
bonds (distance) C4'-P energy: -64.680
bonds (distance) P-C4' energy: -71.488
flat angles C4'-P-C4' energy: -71.375
flat angles P-C4'-P energy: -51.999
tors. eta vs tors. theta energy: -75.387
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1024.621655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.621655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.936889 (E_RNA)
where:
Base-Base interactions energy: -712.823
where: short stacking energy: -292.858
Base-Backbone interact. energy: -1.269
local terms energy: -312.840790
where:
bonds (distance) C4'-P energy: -61.947
bonds (distance) P-C4' energy: -62.868
flat angles C4'-P-C4' energy: -71.139
flat angles P-C4'-P energy: -49.058
tors. eta vs tors. theta energy: -67.829
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -970.846084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.846084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.449395 (E_RNA)
where:
Base-Base interactions energy: -675.795
where: short stacking energy: -288.685
Base-Backbone interact. energy: 0.453
local terms energy: -296.106941
where:
bonds (distance) C4'-P energy: -53.401
bonds (distance) P-C4' energy: -58.291
flat angles C4'-P-C4' energy: -61.232
flat angles P-C4'-P energy: -54.985
tors. eta vs tors. theta energy: -68.198
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -933.282952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.282952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.064585 (E_RNA)
where:
Base-Base interactions energy: -627.140
where: short stacking energy: -274.630
Base-Backbone interact. energy: -0.500
local terms energy: -306.424590
where:
bonds (distance) C4'-P energy: -60.770
bonds (distance) P-C4' energy: -60.550
flat angles C4'-P-C4' energy: -67.500
flat angles P-C4'-P energy: -48.188
tors. eta vs tors. theta energy: -69.417
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -883.199290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.199290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.460161 (E_RNA)
where:
Base-Base interactions energy: -608.825
where: short stacking energy: -250.541
Base-Backbone interact. energy: -1.202
local terms energy: -274.432968
where:
bonds (distance) C4'-P energy: -49.376
bonds (distance) P-C4' energy: -62.286
flat angles C4'-P-C4' energy: -65.549
flat angles P-C4'-P energy: -34.806
tors. eta vs tors. theta energy: -62.416
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -831.240205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.240205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.439761 (E_RNA)
where:
Base-Base interactions energy: -587.055
where: short stacking energy: -234.362
Base-Backbone interact. energy: 0.397
local terms energy: -248.781755
where:
bonds (distance) C4'-P energy: -52.665
bonds (distance) P-C4' energy: -50.705
flat angles C4'-P-C4' energy: -57.260
flat angles P-C4'-P energy: -36.519
tors. eta vs tors. theta energy: -51.632
Dist. restrs. and SS energy: 4.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -774.422463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.422463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.679639 (E_RNA)
where:
Base-Base interactions energy: -545.738
where: short stacking energy: -224.845
Base-Backbone interact. energy: -0.430
local terms energy: -233.510959
where:
bonds (distance) C4'-P energy: -40.041
bonds (distance) P-C4' energy: -54.338
flat angles C4'-P-C4' energy: -57.949
flat angles P-C4'-P energy: -31.666
tors. eta vs tors. theta energy: -49.517
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: 1, replica: 10
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1267.607453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.607453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.881806 (E_RNA)
where:
Base-Base interactions energy: -904.364
where: short stacking energy: -359.834
Base-Backbone interact. energy: 0.748
local terms energy: -364.265550
where:
bonds (distance) C4'-P energy: -70.303
bonds (distance) P-C4' energy: -52.951
flat angles C4'-P-C4' energy: -79.537
flat angles P-C4'-P energy: -56.478
tors. eta vs tors. theta energy: -104.997
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1246.545192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.545192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.609474 (E_RNA)
where:
Base-Base interactions energy: -867.996
where: short stacking energy: -361.999
Base-Backbone interact. energy: -0.496
local terms energy: -379.117516
where:
bonds (distance) C4'-P energy: -68.394
bonds (distance) P-C4' energy: -70.549
flat angles C4'-P-C4' energy: -82.272
flat angles P-C4'-P energy: -51.267
tors. eta vs tors. theta energy: -106.636
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1177.328753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.328753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.536525 (E_RNA)
where:
Base-Base interactions energy: -822.267
where: short stacking energy: -349.041
Base-Backbone interact. energy: -1.001
local terms energy: -354.268913
where:
bonds (distance) C4'-P energy: -58.778
bonds (distance) P-C4' energy: -63.949
flat angles C4'-P-C4' energy: -69.716
flat angles P-C4'-P energy: -59.950
tors. eta vs tors. theta energy: -101.875
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1066.896030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.896030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.924024 (E_RNA)
where:
Base-Base interactions energy: -750.811
where: short stacking energy: -308.555
Base-Backbone interact. energy: -1.057
local terms energy: -316.056097
where:
bonds (distance) C4'-P energy: -60.101
bonds (distance) P-C4' energy: -69.051
flat angles C4'-P-C4' energy: -65.246
flat angles P-C4'-P energy: -47.083
tors. eta vs tors. theta energy: -74.575
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1045.754461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.754461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.326001 (E_RNA)
where:
Base-Base interactions energy: -743.135
where: short stacking energy: -304.016
Base-Backbone interact. energy: 0.023
local terms energy: -306.434858
where:
bonds (distance) C4'-P energy: -53.311
bonds (distance) P-C4' energy: -71.693
flat angles C4'-P-C4' energy: -61.600
flat angles P-C4'-P energy: -39.433
tors. eta vs tors. theta energy: -80.398
Dist. restrs. and SS energy: 2.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -969.121373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.121373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.841878 (E_RNA)
where:
Base-Base interactions energy: -668.039
where: short stacking energy: -305.600
Base-Backbone interact. energy: 1.868
local terms energy: -303.670683
where:
bonds (distance) C4'-P energy: -53.980
bonds (distance) P-C4' energy: -59.234
flat angles C4'-P-C4' energy: -70.080
flat angles P-C4'-P energy: -46.365
tors. eta vs tors. theta energy: -74.013
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -935.680626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.680626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.080762 (E_RNA)
where:
Base-Base interactions energy: -658.025
where: short stacking energy: -263.783
Base-Backbone interact. energy: -0.436
local terms energy: -277.619813
where:
bonds (distance) C4'-P energy: -54.003
bonds (distance) P-C4' energy: -51.877
flat angles C4'-P-C4' energy: -71.597
flat angles P-C4'-P energy: -44.282
tors. eta vs tors. theta energy: -55.861
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -884.684664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.684664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.587207 (E_RNA)
where:
Base-Base interactions energy: -606.953
where: short stacking energy: -259.343
Base-Backbone interact. energy: -0.558
local terms energy: -278.075983
where:
bonds (distance) C4'-P energy: -48.514
bonds (distance) P-C4' energy: -56.845
flat angles C4'-P-C4' energy: -54.884
flat angles P-C4'-P energy: -45.741
tors. eta vs tors. theta energy: -72.091
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -817.209905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.209905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.893064 (E_RNA)
where:
Base-Base interactions energy: -572.995
where: short stacking energy: -240.839
Base-Backbone interact. energy: -0.936
local terms energy: -249.962623
where:
bonds (distance) C4'-P energy: -53.683
bonds (distance) P-C4' energy: -61.190
flat angles C4'-P-C4' energy: -59.658
flat angles P-C4'-P energy: -28.368
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 6.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -785.528454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.528454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.753881 (E_RNA)
where:
Base-Base interactions energy: -553.468
where: short stacking energy: -221.409
Base-Backbone interact. energy: -0.722
local terms energy: -235.563677
where:
bonds (distance) C4'-P energy: -59.094
bonds (distance) P-C4' energy: -43.008
flat angles C4'-P-C4' energy: -56.675
flat angles P-C4'-P energy: -36.013
tors. eta vs tors. theta energy: -40.773
Dist. restrs. and SS energy: 4.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1265.974972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.974972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.463154 (E_RNA)
where:
Base-Base interactions energy: -921.808
where: short stacking energy: -356.962
Base-Backbone interact. energy: 4.537
local terms energy: -349.192646
where:
bonds (distance) C4'-P energy: -65.376
bonds (distance) P-C4' energy: -61.914
flat angles C4'-P-C4' energy: -76.359
flat angles P-C4'-P energy: -49.304
tors. eta vs tors. theta energy: -96.241
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1242.250932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.250932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.281455 (E_RNA)
where:
Base-Base interactions energy: -879.965
where: short stacking energy: -366.529
Base-Backbone interact. energy: -1.924
local terms energy: -361.392617
where:
bonds (distance) C4'-P energy: -57.567
bonds (distance) P-C4' energy: -77.568
flat angles C4'-P-C4' energy: -68.062
flat angles P-C4'-P energy: -59.359
tors. eta vs tors. theta energy: -98.837
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1181.650725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.650725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.976586 (E_RNA)
where:
Base-Base interactions energy: -821.903
where: short stacking energy: -339.711
Base-Backbone interact. energy: -0.895
local terms energy: -359.177940
where:
bonds (distance) C4'-P energy: -67.115
bonds (distance) P-C4' energy: -71.360
flat angles C4'-P-C4' energy: -74.708
flat angles P-C4'-P energy: -45.481
tors. eta vs tors. theta energy: -100.515
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -1038.332255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.332255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.966065 (E_RNA)
where:
Base-Base interactions energy: -723.915
where: short stacking energy: -307.188
Base-Backbone interact. energy: 0.162
local terms energy: -315.213094
where:
bonds (distance) C4'-P energy: -55.976
bonds (distance) P-C4' energy: -67.273
flat angles C4'-P-C4' energy: -67.360
flat angles P-C4'-P energy: -43.199
tors. eta vs tors. theta energy: -81.405
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1060.280607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.280607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.706129 (E_RNA)
where:
Base-Base interactions energy: -733.655
where: short stacking energy: -302.624
Base-Backbone interact. energy: -0.323
local terms energy: -326.727850
where:
bonds (distance) C4'-P energy: -58.556
bonds (distance) P-C4' energy: -66.478
flat angles C4'-P-C4' energy: -71.112
flat angles P-C4'-P energy: -48.954
tors. eta vs tors. theta energy: -81.628
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -942.799149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.799149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.338396 (E_RNA)
where:
Base-Base interactions energy: -660.457
where: short stacking energy: -294.602
Base-Backbone interact. energy: 0.192
local terms energy: -283.073771
where:
bonds (distance) C4'-P energy: -49.254
bonds (distance) P-C4' energy: -61.123
flat angles C4'-P-C4' energy: -59.807
flat angles P-C4'-P energy: -38.941
tors. eta vs tors. theta energy: -73.949
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -920.580684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.580684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.038574 (E_RNA)
where:
Base-Base interactions energy: -639.627
where: short stacking energy: -250.206
Base-Backbone interact. energy: 2.478
local terms energy: -284.889711
where:
bonds (distance) C4'-P energy: -53.924
bonds (distance) P-C4' energy: -63.273
flat angles C4'-P-C4' energy: -70.149
flat angles P-C4'-P energy: -38.233
tors. eta vs tors. theta energy: -59.310
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -885.877910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.877910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.114633 (E_RNA)
where:
Base-Base interactions energy: -629.864
where: short stacking energy: -250.718
Base-Backbone interact. energy: -0.257
local terms energy: -266.993588
where:
bonds (distance) C4'-P energy: -57.670
bonds (distance) P-C4' energy: -60.696
flat angles C4'-P-C4' energy: -55.106
flat angles P-C4'-P energy: -38.067
tors. eta vs tors. theta energy: -55.455
Dist. restrs. and SS energy: 11.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -873.665598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.787326 (E_RNA)
where:
Base-Base interactions energy: -608.864
where: short stacking energy: -259.995
Base-Backbone interact. energy: -0.451
local terms energy: -265.471591
where:
bonds (distance) C4'-P energy: -49.503
bonds (distance) P-C4' energy: -57.225
flat angles C4'-P-C4' energy: -60.043
flat angles P-C4'-P energy: -33.142
tors. eta vs tors. theta energy: -65.559
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -829.537825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.537825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.060587 (E_RNA)
where:
Base-Base interactions energy: -585.873
where: short stacking energy: -236.291
Base-Backbone interact. energy: 5.177
local terms energy: -250.364460
where:
bonds (distance) C4'-P energy: -51.240
bonds (distance) P-C4' energy: -67.228
flat angles C4'-P-C4' energy: -50.398
flat angles P-C4'-P energy: -32.586
tors. eta vs tors. theta energy: -48.913
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: 1, replica: 7
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1259.953515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.953515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.352446 (E_RNA)
where:
Base-Base interactions energy: -889.999
where: short stacking energy: -356.438
Base-Backbone interact. energy: -1.100
local terms energy: -370.253442
where:
bonds (distance) C4'-P energy: -77.751
bonds (distance) P-C4' energy: -67.304
flat angles C4'-P-C4' energy: -71.378
flat angles P-C4'-P energy: -44.406
tors. eta vs tors. theta energy: -109.414
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: 10
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1216.429359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.429359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.869576 (E_RNA)
where:
Base-Base interactions energy: -872.465
where: short stacking energy: -344.204
Base-Backbone interact. energy: -2.275
local terms energy: -342.129610
where:
bonds (distance) C4'-P energy: -57.333
bonds (distance) P-C4' energy: -63.076
flat angles C4'-P-C4' energy: -76.220
flat angles P-C4'-P energy: -48.372
tors. eta vs tors. theta energy: -97.129
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -1185.888635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.888635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.431625 (E_RNA)
where:
Base-Base interactions energy: -832.242
where: short stacking energy: -357.050
Base-Backbone interact. energy: -1.259
local terms energy: -352.930681
where:
bonds (distance) C4'-P energy: -62.180
bonds (distance) P-C4' energy: -57.236
flat angles C4'-P-C4' energy: -74.912
flat angles P-C4'-P energy: -53.764
tors. eta vs tors. theta energy: -104.839
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1040.866070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.866070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.265510 (E_RNA)
where:
Base-Base interactions energy: -708.110
where: short stacking energy: -279.414
Base-Backbone interact. energy: -0.008
local terms energy: -333.147077
where:
bonds (distance) C4'-P energy: -70.691
bonds (distance) P-C4' energy: -65.235
flat angles C4'-P-C4' energy: -68.695
flat angles P-C4'-P energy: -54.488
tors. eta vs tors. theta energy: -74.038
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1031.425027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.425027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.736143 (E_RNA)
where:
Base-Base interactions energy: -703.624
where: short stacking energy: -280.849
Base-Backbone interact. energy: -0.509
local terms energy: -327.603459
where:
bonds (distance) C4'-P energy: -63.916
bonds (distance) P-C4' energy: -72.133
flat angles C4'-P-C4' energy: -70.647
flat angles P-C4'-P energy: -52.247
tors. eta vs tors. theta energy: -68.661
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -946.006051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.006051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.575696 (E_RNA)
where:
Base-Base interactions energy: -630.429
where: short stacking energy: -273.819
Base-Backbone interact. energy: 0.108
local terms energy: -316.254484
where:
bonds (distance) C4'-P energy: -59.905
bonds (distance) P-C4' energy: -67.587
flat angles C4'-P-C4' energy: -76.400
flat angles P-C4'-P energy: -41.016
tors. eta vs tors. theta energy: -71.346
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -978.028627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.028627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.530629 (E_RNA)
where:
Base-Base interactions energy: -697.338
where: short stacking energy: -285.450
Base-Backbone interact. energy: 0.004
local terms energy: -281.196919
where:
bonds (distance) C4'-P energy: -62.066
bonds (distance) P-C4' energy: -61.723
flat angles C4'-P-C4' energy: -51.632
flat angles P-C4'-P energy: -38.654
tors. eta vs tors. theta energy: -67.122
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -844.756940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.756940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.748245 (E_RNA)
where:
Base-Base interactions energy: -583.326
where: short stacking energy: -239.542
Base-Backbone interact. energy: -0.520
local terms energy: -266.903048
where:
bonds (distance) C4'-P energy: -65.701
bonds (distance) P-C4' energy: -53.703
flat angles C4'-P-C4' energy: -62.860
flat angles P-C4'-P energy: -33.890
tors. eta vs tors. theta energy: -50.749
Dist. restrs. and SS energy: 5.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -871.596107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.596107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.355481 (E_RNA)
where:
Base-Base interactions energy: -607.578
where: short stacking energy: -243.122
Base-Backbone interact. energy: -1.796
local terms energy: -262.981388
where:
bonds (distance) C4'-P energy: -55.450
bonds (distance) P-C4' energy: -56.313
flat angles C4'-P-C4' energy: -56.764
flat angles P-C4'-P energy: -32.735
tors. eta vs tors. theta energy: -61.719
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -825.644055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.644055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.252095 (E_RNA)
where:
Base-Base interactions energy: -570.366
where: short stacking energy: -233.876
Base-Backbone interact. energy: 0.114
local terms energy: -260.000031
where:
bonds (distance) C4'-P energy: -51.451
bonds (distance) P-C4' energy: -54.022
flat angles C4'-P-C4' energy: -62.656
flat angles P-C4'-P energy: -36.247
tors. eta vs tors. theta energy: -55.625
Dist. restrs. and SS energy: 4.608 (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: 437
Temperature: 0.900000
Total energy: -1263.591693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.591693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.048607 (E_RNA)
where:
Base-Base interactions energy: -883.281
where: short stacking energy: -365.400
Base-Backbone interact. energy: -1.946
local terms energy: -379.821109
where:
bonds (distance) C4'-P energy: -63.928
bonds (distance) P-C4' energy: -74.269
flat angles C4'-P-C4' energy: -75.668
flat angles P-C4'-P energy: -57.886
tors. eta vs tors. theta energy: -108.071
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: 2, replica: 10
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1219.941639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.941639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.454687 (E_RNA)
where:
Base-Base interactions energy: -857.615
where: short stacking energy: -349.594
Base-Backbone interact. energy: -1.866
local terms energy: -360.974385
where:
bonds (distance) C4'-P energy: -69.986
bonds (distance) P-C4' energy: -64.194
flat angles C4'-P-C4' energy: -73.717
flat angles P-C4'-P energy: -51.958
tors. eta vs tors. theta energy: -101.120
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1193.252125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.252125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.754446 (E_RNA)
where:
Base-Base interactions energy: -835.364
where: short stacking energy: -344.774
Base-Backbone interact. energy: 0.326
local terms energy: -358.715673
where:
bonds (distance) C4'-P energy: -57.240
bonds (distance) P-C4' energy: -64.804
flat angles C4'-P-C4' energy: -76.869
flat angles P-C4'-P energy: -59.469
tors. eta vs tors. theta energy: -100.333
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1034.490575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.490575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.698146 (E_RNA)
where:
Base-Base interactions energy: -715.323
where: short stacking energy: -297.683
Base-Backbone interact. energy: 1.368
local terms energy: -321.062946
where:
bonds (distance) C4'-P energy: -59.466
bonds (distance) P-C4' energy: -60.734
flat angles C4'-P-C4' energy: -70.180
flat angles P-C4'-P energy: -45.025
tors. eta vs tors. theta energy: -85.658
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1023.244390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.244390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.703242 (E_RNA)
where:
Base-Base interactions energy: -717.411
where: short stacking energy: -289.448
Base-Backbone interact. energy: -1.241
local terms energy: -305.050985
where:
bonds (distance) C4'-P energy: -52.089
bonds (distance) P-C4' energy: -65.842
flat angles C4'-P-C4' energy: -67.114
flat angles P-C4'-P energy: -45.023
tors. eta vs tors. theta energy: -74.983
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -1005.223982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.223982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.625277 (E_RNA)
where:
Base-Base interactions energy: -706.231
where: short stacking energy: -275.817
Base-Backbone interact. energy: 0.593
local terms energy: -299.987795
where:
bonds (distance) C4'-P energy: -62.494
bonds (distance) P-C4' energy: -63.152
flat angles C4'-P-C4' energy: -62.414
flat angles P-C4'-P energy: -50.214
tors. eta vs tors. theta energy: -61.714
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -924.170652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.170652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.699167 (E_RNA)
where:
Base-Base interactions energy: -645.611
where: short stacking energy: -270.084
Base-Backbone interact. energy: -1.349
local terms energy: -279.739730
where:
bonds (distance) C4'-P energy: -57.234
bonds (distance) P-C4' energy: -42.570
flat angles C4'-P-C4' energy: -63.053
flat angles P-C4'-P energy: -47.609
tors. eta vs tors. theta energy: -69.274
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: 8, replica: 8
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -876.443827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.443827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.017259 (E_RNA)
where:
Base-Base interactions energy: -608.015
where: short stacking energy: -249.357
Base-Backbone interact. energy: -1.083
local terms energy: -267.919498
where:
bonds (distance) C4'-P energy: -62.074
bonds (distance) P-C4' energy: -45.163
flat angles C4'-P-C4' energy: -46.802
flat angles P-C4'-P energy: -45.127
tors. eta vs tors. theta energy: -68.754
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -821.651041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.651041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.003675 (E_RNA)
where:
Base-Base interactions energy: -560.139
where: short stacking energy: -221.919
Base-Backbone interact. energy: -0.158
local terms energy: -269.706331
where:
bonds (distance) C4'-P energy: -58.736
bonds (distance) P-C4' energy: -55.991
flat angles C4'-P-C4' energy: -55.637
flat angles P-C4'-P energy: -45.430
tors. eta vs tors. theta energy: -53.912
Dist. restrs. and SS energy: 8.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -839.096996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.096996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.622535 (E_RNA)
where:
Base-Base interactions energy: -572.427
where: short stacking energy: -236.776
Base-Backbone interact. energy: -0.882
local terms energy: -267.313452
where:
bonds (distance) C4'-P energy: -59.052
bonds (distance) P-C4' energy: -45.745
flat angles C4'-P-C4' energy: -57.804
flat angles P-C4'-P energy: -48.200
tors. eta vs tors. theta energy: -56.512
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1235.548332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.548332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.124428 (E_RNA)
where:
Base-Base interactions energy: -873.986
where: short stacking energy: -359.782
Base-Backbone interact. energy: -0.693
local terms energy: -361.444548
where:
bonds (distance) C4'-P energy: -66.266
bonds (distance) P-C4' energy: -71.687
flat angles C4'-P-C4' energy: -78.075
flat angles P-C4'-P energy: -52.661
tors. eta vs tors. theta energy: -92.756
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1244.307977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.307977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.352062 (E_RNA)
where:
Base-Base interactions energy: -900.060
where: short stacking energy: -354.205
Base-Backbone interact. energy: 1.034
local terms energy: -346.326227
where:
bonds (distance) C4'-P energy: -59.389
bonds (distance) P-C4' energy: -64.353
flat angles C4'-P-C4' energy: -70.168
flat angles P-C4'-P energy: -50.758
tors. eta vs tors. theta energy: -101.659
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1160.724367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.724367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.390735 (E_RNA)
where:
Base-Base interactions energy: -817.093
where: short stacking energy: -321.897
Base-Backbone interact. energy: 2.083
local terms energy: -346.380630
where:
bonds (distance) C4'-P energy: -68.076
bonds (distance) P-C4' energy: -57.754
flat angles C4'-P-C4' energy: -73.175
flat angles P-C4'-P energy: -53.481
tors. eta vs tors. theta energy: -93.894
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1070.417551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.417551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.858483 (E_RNA)
where:
Base-Base interactions energy: -738.414
where: short stacking energy: -309.282
Base-Backbone interact. energy: -0.226
local terms energy: -332.958836
where:
bonds (distance) C4'-P energy: -64.282
bonds (distance) P-C4' energy: -69.702
flat angles C4'-P-C4' energy: -66.066
flat angles P-C4'-P energy: -51.893
tors. eta vs tors. theta energy: -81.016
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1035.386604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.386604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.906021 (E_RNA)
where:
Base-Base interactions energy: -736.944
where: short stacking energy: -290.710
Base-Backbone interact. energy: -1.186
local terms energy: -297.775749
where:
bonds (distance) C4'-P energy: -52.457
bonds (distance) P-C4' energy: -64.444
flat angles C4'-P-C4' energy: -65.662
flat angles P-C4'-P energy: -47.044
tors. eta vs tors. theta energy: -68.169
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -997.829795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.829795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.357874 (E_RNA)
where:
Base-Base interactions energy: -704.529
where: short stacking energy: -282.375
Base-Backbone interact. energy: -1.779
local terms energy: -292.049670
where:
bonds (distance) C4'-P energy: -55.879
bonds (distance) P-C4' energy: -53.948
flat angles C4'-P-C4' energy: -64.821
flat angles P-C4'-P energy: -41.629
tors. eta vs tors. theta energy: -75.773
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -931.118239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.118239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.160238 (E_RNA)
where:
Base-Base interactions energy: -655.008
where: short stacking energy: -278.999
Base-Backbone interact. energy: -1.282
local terms energy: -276.870935
where:
bonds (distance) C4'-P energy: -54.586
bonds (distance) P-C4' energy: -49.093
flat angles C4'-P-C4' energy: -64.979
flat angles P-C4'-P energy: -39.105
tors. eta vs tors. theta energy: -69.109
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: 8, replica: 8
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -907.448537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.448537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.077716 (E_RNA)
where:
Base-Base interactions energy: -614.068
where: short stacking energy: -257.249
Base-Backbone interact. energy: -1.435
local terms energy: -292.574417
where:
bonds (distance) C4'-P energy: -66.676
bonds (distance) P-C4' energy: -51.257
flat angles C4'-P-C4' energy: -63.367
flat angles P-C4'-P energy: -40.025
tors. eta vs tors. theta energy: -71.249
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -857.261043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.261043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.222524 (E_RNA)
where:
Base-Base interactions energy: -591.466
where: short stacking energy: -227.534
Base-Backbone interact. energy: -0.834
local terms energy: -270.923110
where:
bonds (distance) C4'-P energy: -61.968
bonds (distance) P-C4' energy: -56.800
flat angles C4'-P-C4' energy: -61.240
flat angles P-C4'-P energy: -33.188
tors. eta vs tors. theta energy: -57.727
Dist. restrs. and SS energy: 5.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -793.725038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.725038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.799542 (E_RNA)
where:
Base-Base interactions energy: -576.157
where: short stacking energy: -223.852
Base-Backbone interact. energy: -1.260
local terms energy: -226.382972
where:
bonds (distance) C4'-P energy: -51.726
bonds (distance) P-C4' energy: -47.866
flat angles C4'-P-C4' energy: -48.895
flat angles P-C4'-P energy: -32.757
tors. eta vs tors. theta energy: -45.139
Dist. restrs. and SS energy: 10.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1259.616740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.616740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.082397 (E_RNA)
where:
Base-Base interactions energy: -875.485
where: short stacking energy: -353.476
Base-Backbone interact. energy: -2.305
local terms energy: -382.293005
where:
bonds (distance) C4'-P energy: -64.286
bonds (distance) P-C4' energy: -69.136
flat angles C4'-P-C4' energy: -83.246
flat angles P-C4'-P energy: -58.519
tors. eta vs tors. theta energy: -107.106
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1249.413722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.413722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.959691 (E_RNA)
where:
Base-Base interactions energy: -894.035
where: short stacking energy: -357.842
Base-Backbone interact. energy: -1.391
local terms energy: -354.533953
where:
bonds (distance) C4'-P energy: -65.943
bonds (distance) P-C4' energy: -65.391
flat angles C4'-P-C4' energy: -79.764
flat angles P-C4'-P energy: -44.660
tors. eta vs tors. theta energy: -98.775
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1151.290319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.290319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.939772 (E_RNA)
where:
Base-Base interactions energy: -819.237
where: short stacking energy: -349.937
Base-Backbone interact. energy: -0.361
local terms energy: -332.341523
where:
bonds (distance) C4'-P energy: -59.653
bonds (distance) P-C4' energy: -68.222
flat angles C4'-P-C4' energy: -69.054
flat angles P-C4'-P energy: -48.165
tors. eta vs tors. theta energy: -87.249
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1093.798024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.798024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.772510 (E_RNA)
where:
Base-Base interactions energy: -775.752
where: short stacking energy: -330.569
Base-Backbone interact. energy: -1.674
local terms energy: -317.346971
where:
bonds (distance) C4'-P energy: -47.951
bonds (distance) P-C4' energy: -62.895
flat angles C4'-P-C4' energy: -64.341
flat angles P-C4'-P energy: -51.545
tors. eta vs tors. theta energy: -90.615
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -1005.444644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.444644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.122670 (E_RNA)
where:
Base-Base interactions energy: -715.156
where: short stacking energy: -288.355
Base-Backbone interact. energy: 0.564
local terms energy: -291.531150
where:
bonds (distance) C4'-P energy: -51.696
bonds (distance) P-C4' energy: -56.626
flat angles C4'-P-C4' energy: -65.231
flat angles P-C4'-P energy: -38.251
tors. eta vs tors. theta energy: -79.728
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -987.623874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.623874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.551820 (E_RNA)
where:
Base-Base interactions energy: -695.340
where: short stacking energy: -269.089
Base-Backbone interact. energy: -0.927
local terms energy: -292.285197
where:
bonds (distance) C4'-P energy: -57.006
bonds (distance) P-C4' energy: -51.154
flat angles C4'-P-C4' energy: -70.114
flat angles P-C4'-P energy: -42.813
tors. eta vs tors. theta energy: -71.199
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -974.008010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.008010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.620670 (E_RNA)
where:
Base-Base interactions energy: -675.035
where: short stacking energy: -290.463
Base-Backbone interact. energy: 1.439
local terms energy: -301.024549
where:
bonds (distance) C4'-P energy: -64.050
bonds (distance) P-C4' energy: -69.366
flat angles C4'-P-C4' energy: -60.519
flat angles P-C4'-P energy: -39.571
tors. eta vs tors. theta energy: -67.519
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -877.540638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.540638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.756122 (E_RNA)
where:
Base-Base interactions energy: -607.054
where: short stacking energy: -262.917
Base-Backbone interact. energy: -1.478
local terms energy: -271.224145
where:
bonds (distance) C4'-P energy: -61.994
bonds (distance) P-C4' energy: -42.966
flat angles C4'-P-C4' energy: -64.807
flat angles P-C4'-P energy: -33.844
tors. eta vs tors. theta energy: -67.613
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: 9, replica: 8
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -899.421902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.421902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.842517 (E_RNA)
where:
Base-Base interactions energy: -608.267
where: short stacking energy: -251.345
Base-Backbone interact. energy: -2.049
local terms energy: -290.526460
where:
bonds (distance) C4'-P energy: -56.857
bonds (distance) P-C4' energy: -53.792
flat angles C4'-P-C4' energy: -64.304
flat angles P-C4'-P energy: -50.556
tors. eta vs tors. theta energy: -65.018
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -800.710395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.710395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.020808 (E_RNA)
where:
Base-Base interactions energy: -556.212
where: short stacking energy: -227.322
Base-Backbone interact. energy: -1.336
local terms energy: -247.473383
where:
bonds (distance) C4'-P energy: -44.916
bonds (distance) P-C4' energy: -63.786
flat angles C4'-P-C4' energy: -46.453
flat angles P-C4'-P energy: -42.358
tors. eta vs tors. theta energy: -49.961
Dist. restrs. and SS energy: 4.310 (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: 10
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1233.860329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.860329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.499446 (E_RNA)
where:
Base-Base interactions energy: -877.633
where: short stacking energy: -352.098
Base-Backbone interact. energy: -1.186
local terms energy: -355.680318
where:
bonds (distance) C4'-P energy: -60.715
bonds (distance) P-C4' energy: -70.354
flat angles C4'-P-C4' energy: -78.290
flat angles P-C4'-P energy: -46.822
tors. eta vs tors. theta energy: -99.499
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1217.113755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.113755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.026853 (E_RNA)
where:
Base-Base interactions energy: -869.397
where: short stacking energy: -345.850
Base-Backbone interact. energy: -0.434
local terms energy: -348.196465
where:
bonds (distance) C4'-P energy: -65.951
bonds (distance) P-C4' energy: -62.043
flat angles C4'-P-C4' energy: -72.210
flat angles P-C4'-P energy: -46.318
tors. eta vs tors. theta energy: -101.675
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1141.019185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.019185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.371090 (E_RNA)
where:
Base-Base interactions energy: -808.134
where: short stacking energy: -330.671
Base-Backbone interact. energy: -1.096
local terms energy: -332.141019
where:
bonds (distance) C4'-P energy: -64.764
bonds (distance) P-C4' energy: -63.374
flat angles C4'-P-C4' energy: -68.018
flat angles P-C4'-P energy: -46.389
tors. eta vs tors. theta energy: -89.596
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1084.077617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.077617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.378732 (E_RNA)
where:
Base-Base interactions energy: -739.208
where: short stacking energy: -307.925
Base-Backbone interact. energy: -2.478
local terms energy: -342.692741
where:
bonds (distance) C4'-P energy: -64.622
bonds (distance) P-C4' energy: -69.949
flat angles C4'-P-C4' energy: -69.263
flat angles P-C4'-P energy: -49.991
tors. eta vs tors. theta energy: -88.867
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1021.273345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.273345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.506938 (E_RNA)
where:
Base-Base interactions energy: -702.840
where: short stacking energy: -304.781
Base-Backbone interact. energy: -1.499
local terms energy: -317.317078
where:
bonds (distance) C4'-P energy: -64.035
bonds (distance) P-C4' energy: -60.435
flat angles C4'-P-C4' energy: -67.347
flat angles P-C4'-P energy: -42.141
tors. eta vs tors. theta energy: -83.359
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -1020.188233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.188233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.636404 (E_RNA)
where:
Base-Base interactions energy: -718.555
where: short stacking energy: -293.884
Base-Backbone interact. energy: -0.905
local terms energy: -301.176501
where:
bonds (distance) C4'-P energy: -62.246
bonds (distance) P-C4' energy: -63.642
flat angles C4'-P-C4' energy: -61.756
flat angles P-C4'-P energy: -45.883
tors. eta vs tors. theta energy: -67.650
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -985.793855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.793855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.302004 (E_RNA)
where:
Base-Base interactions energy: -689.582
where: short stacking energy: -304.615
Base-Backbone interact. energy: -1.176
local terms energy: -295.544223
where:
bonds (distance) C4'-P energy: -56.625
bonds (distance) P-C4' energy: -63.910
flat angles C4'-P-C4' energy: -57.946
flat angles P-C4'-P energy: -35.080
tors. eta vs tors. theta energy: -81.984
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -855.262210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.262210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.711778 (E_RNA)
where:
Base-Base interactions energy: -607.283
where: short stacking energy: -245.764
Base-Backbone interact. energy: -1.985
local terms energy: -249.444124
where:
bonds (distance) C4'-P energy: -49.241
bonds (distance) P-C4' energy: -55.403
flat angles C4'-P-C4' energy: -59.996
flat angles P-C4'-P energy: -37.207
tors. eta vs tors. theta energy: -47.597
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -822.872145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.872145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.885009 (E_RNA)
where:
Base-Base interactions energy: -586.434
where: short stacking energy: -241.053
Base-Backbone interact. energy: 0.374
local terms energy: -237.825218
where:
bonds (distance) C4'-P energy: -45.045
bonds (distance) P-C4' energy: -52.698
flat angles C4'-P-C4' energy: -51.845
flat angles P-C4'-P energy: -35.879
tors. eta vs tors. theta energy: -52.358
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -873.687999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.687999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.668808 (E_RNA)
where:
Base-Base interactions energy: -606.341
where: short stacking energy: -243.265
Base-Backbone interact. energy: 0.541
local terms energy: -268.869215
where:
bonds (distance) C4'-P energy: -49.916
bonds (distance) P-C4' energy: -60.969
flat angles C4'-P-C4' energy: -60.936
flat angles P-C4'-P energy: -35.331
tors. eta vs tors. theta energy: -61.718
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1261.226330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.226330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.509187 (E_RNA)
where:
Base-Base interactions energy: -899.435
where: short stacking energy: -369.074
Base-Backbone interact. energy: -2.984
local terms energy: -359.090242
where:
bonds (distance) C4'-P energy: -66.448
bonds (distance) P-C4' energy: -68.401
flat angles C4'-P-C4' energy: -75.633
flat angles P-C4'-P energy: -47.229
tors. eta vs tors. theta energy: -101.381
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1230.773128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.773128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.997103 (E_RNA)
where:
Base-Base interactions energy: -880.607
where: short stacking energy: -355.615
Base-Backbone interact. energy: 0.773
local terms energy: -351.162901
where:
bonds (distance) C4'-P energy: -60.575
bonds (distance) P-C4' energy: -63.935
flat angles C4'-P-C4' energy: -80.208
flat angles P-C4'-P energy: -43.649
tors. eta vs tors. theta energy: -102.796
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1118.568535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.568535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.187485 (E_RNA)
where:
Base-Base interactions energy: -788.976
where: short stacking energy: -318.857
Base-Backbone interact. energy: -0.122
local terms energy: -330.089684
where:
bonds (distance) C4'-P energy: -64.070
bonds (distance) P-C4' energy: -64.667
flat angles C4'-P-C4' energy: -71.908
flat angles P-C4'-P energy: -48.445
tors. eta vs tors. theta energy: -80.999
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1114.497165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.497165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.195158 (E_RNA)
where:
Base-Base interactions energy: -777.240
where: short stacking energy: -300.637
Base-Backbone interact. energy: 0.449
local terms energy: -338.404737
where:
bonds (distance) C4'-P energy: -66.452
bonds (distance) P-C4' energy: -76.275
flat angles C4'-P-C4' energy: -68.761
flat angles P-C4'-P energy: -44.347
tors. eta vs tors. theta energy: -82.570
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1016.266119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.266119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.114701 (E_RNA)
where:
Base-Base interactions energy: -701.262
where: short stacking energy: -288.609
Base-Backbone interact. energy: 1.172
local terms energy: -317.024518
where:
bonds (distance) C4'-P energy: -60.399
bonds (distance) P-C4' energy: -60.458
flat angles C4'-P-C4' energy: -71.080
flat angles P-C4'-P energy: -46.267
tors. eta vs tors. theta energy: -78.821
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -1008.267387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.267387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.858167 (E_RNA)
where:
Base-Base interactions energy: -689.985
where: short stacking energy: -302.181
Base-Backbone interact. energy: -0.557
local terms energy: -318.316189
where:
bonds (distance) C4'-P energy: -65.680
bonds (distance) P-C4' energy: -57.313
flat angles C4'-P-C4' energy: -60.395
flat angles P-C4'-P energy: -55.717
tors. eta vs tors. theta energy: -79.212
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -992.991829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.991829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.463412 (E_RNA)
where:
Base-Base interactions energy: -704.060
where: short stacking energy: -281.249
Base-Backbone interact. energy: 0.084
local terms energy: -289.487556
where:
bonds (distance) C4'-P energy: -43.164
bonds (distance) P-C4' energy: -69.731
flat angles C4'-P-C4' energy: -71.319
flat angles P-C4'-P energy: -39.238
tors. eta vs tors. theta energy: -66.036
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -863.879024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.879024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.891560 (E_RNA)
where:
Base-Base interactions energy: -593.014
where: short stacking energy: -245.689
Base-Backbone interact. energy: 0.152
local terms energy: -274.028999
where:
bonds (distance) C4'-P energy: -60.187
bonds (distance) P-C4' energy: -69.122
flat angles C4'-P-C4' energy: -54.350
flat angles P-C4'-P energy: -39.268
tors. eta vs tors. theta energy: -51.101
Dist. restrs. and SS energy: 3.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -830.697363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.697363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.425141 (E_RNA)
where:
Base-Base interactions energy: -564.248
where: short stacking energy: -233.354
Base-Backbone interact. energy: 1.345
local terms energy: -271.522155
where:
bonds (distance) C4'-P energy: -45.452
bonds (distance) P-C4' energy: -61.997
flat angles C4'-P-C4' energy: -68.237
flat angles P-C4'-P energy: -39.208
tors. eta vs tors. theta energy: -56.629
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: 10, replica: 8
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -882.010024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.010024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.792239 (E_RNA)
where:
Base-Base interactions energy: -594.986
where: short stacking energy: -243.922
Base-Backbone interact. energy: -0.398
local terms energy: -287.408105
where:
bonds (distance) C4'-P energy: -60.865
bonds (distance) P-C4' energy: -59.855
flat angles C4'-P-C4' energy: -56.993
flat angles P-C4'-P energy: -41.763
tors. eta vs tors. theta energy: -67.932
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1258.677235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.677235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.082088 (E_RNA)
where:
Base-Base interactions energy: -888.901
where: short stacking energy: -354.685
Base-Backbone interact. energy: -1.710
local terms energy: -368.471238
where:
bonds (distance) C4'-P energy: -65.324
bonds (distance) P-C4' energy: -73.967
flat angles C4'-P-C4' energy: -75.882
flat angles P-C4'-P energy: -51.687
tors. eta vs tors. theta energy: -101.612
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1232.012965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.012965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.264373 (E_RNA)
where:
Base-Base interactions energy: -878.871
where: short stacking energy: -351.422
Base-Backbone interact. energy: -1.580
local terms energy: -351.813939
where:
bonds (distance) C4'-P energy: -72.021
bonds (distance) P-C4' energy: -58.750
flat angles C4'-P-C4' energy: -68.049
flat angles P-C4'-P energy: -55.838
tors. eta vs tors. theta energy: -97.155
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1103.270744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.270744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.759324 (E_RNA)
where:
Base-Base interactions energy: -783.025
where: short stacking energy: -324.934
Base-Backbone interact. energy: 0.085
local terms energy: -320.818924
where:
bonds (distance) C4'-P energy: -55.979
bonds (distance) P-C4' energy: -72.225
flat angles C4'-P-C4' energy: -71.166
flat angles P-C4'-P energy: -43.986
tors. eta vs tors. theta energy: -77.463
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1121.710036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.710036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.084480 (E_RNA)
where:
Base-Base interactions energy: -785.254
where: short stacking energy: -320.496
Base-Backbone interact. energy: 1.437
local terms energy: -338.267510
where:
bonds (distance) C4'-P energy: -65.271
bonds (distance) P-C4' energy: -68.729
flat angles C4'-P-C4' energy: -76.695
flat angles P-C4'-P energy: -48.264
tors. eta vs tors. theta energy: -79.308
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1042.367788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.367788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.937125 (E_RNA)
where:
Base-Base interactions energy: -730.364
where: short stacking energy: -317.610
Base-Backbone interact. energy: -0.782
local terms energy: -311.790255
where:
bonds (distance) C4'-P energy: -56.073
bonds (distance) P-C4' energy: -55.026
flat angles C4'-P-C4' energy: -70.826
flat angles P-C4'-P energy: -52.848
tors. eta vs tors. theta energy: -77.017
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -991.388338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.388338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.159116 (E_RNA)
where:
Base-Base interactions energy: -702.962
where: short stacking energy: -288.199
Base-Backbone interact. energy: 0.912
local terms energy: -290.108574
where:
bonds (distance) C4'-P energy: -61.116
bonds (distance) P-C4' energy: -51.356
flat angles C4'-P-C4' energy: -63.437
flat angles P-C4'-P energy: -37.205
tors. eta vs tors. theta energy: -76.994
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -991.155228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.155228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.189483 (E_RNA)
where:
Base-Base interactions energy: -707.933
where: short stacking energy: -288.487
Base-Backbone interact. energy: -0.566
local terms energy: -283.689844
where:
bonds (distance) C4'-P energy: -53.754
bonds (distance) P-C4' energy: -55.969
flat angles C4'-P-C4' energy: -57.810
flat angles P-C4'-P energy: -42.986
tors. eta vs tors. theta energy: -73.171
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -847.797302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.797302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.128014 (E_RNA)
where:
Base-Base interactions energy: -587.527
where: short stacking energy: -227.002
Base-Backbone interact. energy: 0.306
local terms energy: -262.906535
where:
bonds (distance) C4'-P energy: -48.838
bonds (distance) P-C4' energy: -59.673
flat angles C4'-P-C4' energy: -63.070
flat angles P-C4'-P energy: -40.565
tors. eta vs tors. theta energy: -50.760
Dist. restrs. and SS energy: 2.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -889.546580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.546580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.705714 (E_RNA)
where:
Base-Base interactions energy: -602.805
where: short stacking energy: -250.190
Base-Backbone interact. energy: -1.086
local terms energy: -286.814872
where:
bonds (distance) C4'-P energy: -56.566
bonds (distance) P-C4' energy: -62.290
flat angles C4'-P-C4' energy: -65.725
flat angles P-C4'-P energy: -38.930
tors. eta vs tors. theta energy: -63.305
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -785.913296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.913296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.238801 (E_RNA)
where:
Base-Base interactions energy: -545.708
where: short stacking energy: -228.857
Base-Backbone interact. energy: -0.863
local terms energy: -242.667352
where:
bonds (distance) C4'-P energy: -47.677
bonds (distance) P-C4' energy: -54.848
flat angles C4'-P-C4' energy: -59.710
flat angles P-C4'-P energy: -36.990
tors. eta vs tors. theta energy: -43.443
Dist. restrs. and SS energy: 3.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1244.850841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.850841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.249994 (E_RNA)
where:
Base-Base interactions energy: -872.591
where: short stacking energy: -340.759
Base-Backbone interact. energy: -2.608
local terms energy: -370.051157
where:
bonds (distance) C4'-P energy: -69.994
bonds (distance) P-C4' energy: -72.751
flat angles C4'-P-C4' energy: -75.515
flat angles P-C4'-P energy: -54.015
tors. eta vs tors. theta energy: -97.776
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1238.075955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.075955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.640360 (E_RNA)
where:
Base-Base interactions energy: -894.929
where: short stacking energy: -367.873
Base-Backbone interact. energy: -0.701
local terms energy: -344.042306
where:
bonds (distance) C4'-P energy: -60.869
bonds (distance) P-C4' energy: -53.635
flat angles C4'-P-C4' energy: -78.547
flat angles P-C4'-P energy: -48.011
tors. eta vs tors. theta energy: -102.980
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1140.336590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.336590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.006104 (E_RNA)
where:
Base-Base interactions energy: -802.615
where: short stacking energy: -326.648
Base-Backbone interact. energy: 1.345
local terms energy: -339.735476
where:
bonds (distance) C4'-P energy: -63.943
bonds (distance) P-C4' energy: -69.066
flat angles C4'-P-C4' energy: -76.178
flat angles P-C4'-P energy: -45.027
tors. eta vs tors. theta energy: -85.521
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1064.763442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.763442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.735953 (E_RNA)
where:
Base-Base interactions energy: -736.212
where: short stacking energy: -291.994
Base-Backbone interact. energy: 1.044
local terms energy: -330.567586
where:
bonds (distance) C4'-P energy: -68.212
bonds (distance) P-C4' energy: -66.385
flat angles C4'-P-C4' energy: -68.216
flat angles P-C4'-P energy: -46.324
tors. eta vs tors. theta energy: -81.431
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1076.703354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.703354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.824727 (E_RNA)
where:
Base-Base interactions energy: -768.477
where: short stacking energy: -301.886
Base-Backbone interact. energy: -2.347
local terms energy: -306.999980
where:
bonds (distance) C4'-P energy: -51.796
bonds (distance) P-C4' energy: -56.652
flat angles C4'-P-C4' energy: -77.025
flat angles P-C4'-P energy: -44.582
tors. eta vs tors. theta energy: -76.944
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -980.414807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.414807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.121444 (E_RNA)
where:
Base-Base interactions energy: -695.316
where: short stacking energy: -267.311
Base-Backbone interact. energy: -0.260
local terms energy: -285.546148
where:
bonds (distance) C4'-P energy: -52.260
bonds (distance) P-C4' energy: -49.773
flat angles C4'-P-C4' energy: -71.547
flat angles P-C4'-P energy: -41.269
tors. eta vs tors. theta energy: -70.698
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -981.147639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.147639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.787050 (E_RNA)
where:
Base-Base interactions energy: -697.274
where: short stacking energy: -280.542
Base-Backbone interact. energy: -2.660
local terms energy: -281.852933
where:
bonds (distance) C4'-P energy: -40.405
bonds (distance) P-C4' energy: -62.232
flat angles C4'-P-C4' energy: -70.955
flat angles P-C4'-P energy: -39.404
tors. eta vs tors. theta energy: -68.856
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -911.010016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.010016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.560923 (E_RNA)
where:
Base-Base interactions energy: -638.208
where: short stacking energy: -270.354
Base-Backbone interact. energy: 0.214
local terms energy: -273.567510
where:
bonds (distance) C4'-P energy: -53.299
bonds (distance) P-C4' energy: -57.993
flat angles C4'-P-C4' energy: -65.215
flat angles P-C4'-P energy: -34.834
tors. eta vs tors. theta energy: -62.227
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -830.029093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.029093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.377520 (E_RNA)
where:
Base-Base interactions energy: -579.196
where: short stacking energy: -226.574
Base-Backbone interact. energy: 0.837
local terms energy: -254.018514
where:
bonds (distance) C4'-P energy: -45.965
bonds (distance) P-C4' energy: -59.374
flat angles C4'-P-C4' energy: -57.490
flat angles P-C4'-P energy: -36.645
tors. eta vs tors. theta energy: -54.545
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: 10, replica: 5
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -800.245674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.245674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.279590 (E_RNA)
where:
Base-Base interactions energy: -560.145
where: short stacking energy: -219.866
Base-Backbone interact. energy: -2.537
local terms energy: -244.749893
where:
bonds (distance) C4'-P energy: -61.332
bonds (distance) P-C4' energy: -55.711
flat angles C4'-P-C4' energy: -55.992
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -50.439
Dist. restrs. and SS energy: 7.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1247.127556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.127556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.481625 (E_RNA)
where:
Base-Base interactions energy: -878.430
where: short stacking energy: -355.559
Base-Backbone interact. energy: 1.276
local terms energy: -370.327344
where:
bonds (distance) C4'-P energy: -75.119
bonds (distance) P-C4' energy: -65.611
flat angles C4'-P-C4' energy: -77.520
flat angles P-C4'-P energy: -53.996
tors. eta vs tors. theta energy: -98.080
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1243.451399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.451399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.121937 (E_RNA)
where:
Base-Base interactions energy: -885.747
where: short stacking energy: -346.428
Base-Backbone interact. energy: -0.247
local terms energy: -358.869756
where:
bonds (distance) C4'-P energy: -58.225
bonds (distance) P-C4' energy: -65.168
flat angles C4'-P-C4' energy: -74.282
flat angles P-C4'-P energy: -51.845
tors. eta vs tors. theta energy: -109.349
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1131.770979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.770979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.873693 (E_RNA)
where:
Base-Base interactions energy: -768.074
where: short stacking energy: -328.567
Base-Backbone interact. energy: -0.484
local terms energy: -363.315720
where:
bonds (distance) C4'-P energy: -77.509
bonds (distance) P-C4' energy: -72.021
flat angles C4'-P-C4' energy: -69.612
flat angles P-C4'-P energy: -43.498
tors. eta vs tors. theta energy: -100.675
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1078.818160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.818160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.341288 (E_RNA)
where:
Base-Base interactions energy: -749.114
where: short stacking energy: -315.708
Base-Backbone interact. energy: -0.608
local terms energy: -329.619510
where:
bonds (distance) C4'-P energy: -59.605
bonds (distance) P-C4' energy: -61.943
flat angles C4'-P-C4' energy: -75.030
flat angles P-C4'-P energy: -43.310
tors. eta vs tors. theta energy: -89.733
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1016.660794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.660794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.906825 (E_RNA)
where:
Base-Base interactions energy: -728.397
where: short stacking energy: -304.818
Base-Backbone interact. energy: -1.634
local terms energy: -287.876244
where:
bonds (distance) C4'-P energy: -41.599
bonds (distance) P-C4' energy: -67.479
flat angles C4'-P-C4' energy: -66.311
flat angles P-C4'-P energy: -34.768
tors. eta vs tors. theta energy: -77.719
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -1039.793525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.793525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.856215 (E_RNA)
where:
Base-Base interactions energy: -725.498
where: short stacking energy: -284.748
Base-Backbone interact. energy: -1.708
local terms energy: -313.650291
where:
bonds (distance) C4'-P energy: -52.946
bonds (distance) P-C4' energy: -63.178
flat angles C4'-P-C4' energy: -76.121
flat angles P-C4'-P energy: -49.114
tors. eta vs tors. theta energy: -72.291
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -967.272661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.272661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.162307 (E_RNA)
where:
Base-Base interactions energy: -674.493
where: short stacking energy: -268.016
Base-Backbone interact. energy: -0.699
local terms energy: -293.970081
where:
bonds (distance) C4'-P energy: -59.639
bonds (distance) P-C4' energy: -52.719
flat angles C4'-P-C4' energy: -64.467
flat angles P-C4'-P energy: -46.379
tors. eta vs tors. theta energy: -70.766
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: 8, replica: 8
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -901.337213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.337213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.353604 (E_RNA)
where:
Base-Base interactions energy: -626.148
where: short stacking energy: -259.847
Base-Backbone interact. energy: -0.768
local terms energy: -280.438092
where:
bonds (distance) C4'-P energy: -59.248
bonds (distance) P-C4' energy: -59.347
flat angles C4'-P-C4' energy: -51.053
flat angles P-C4'-P energy: -45.257
tors. eta vs tors. theta energy: -65.532
Dist. restrs. and SS energy: 6.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -821.525176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.525176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.537294 (E_RNA)
where:
Base-Base interactions energy: -563.786
where: short stacking energy: -226.832
Base-Backbone interact. energy: 1.817
local terms energy: -260.568004
where:
bonds (distance) C4'-P energy: -60.294
bonds (distance) P-C4' energy: -56.154
flat angles C4'-P-C4' energy: -50.708
flat angles P-C4'-P energy: -42.909
tors. eta vs tors. theta energy: -50.503
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: 10, replica: 5
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -806.399107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.399107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.307742 (E_RNA)
where:
Base-Base interactions energy: -578.868
where: short stacking energy: -230.075
Base-Backbone interact. energy: -1.112
local terms energy: -228.327487
where:
bonds (distance) C4'-P energy: -50.393
bonds (distance) P-C4' energy: -50.441
flat angles C4'-P-C4' energy: -52.728
flat angles P-C4'-P energy: -34.392
tors. eta vs tors. theta energy: -40.374
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: 1, replica: 10
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1233.949447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.949447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.391936 (E_RNA)
where:
Base-Base interactions energy: -886.118
where: short stacking energy: -355.404
Base-Backbone interact. energy: -2.986
local terms energy: -345.288411
where:
bonds (distance) C4'-P energy: -71.708
bonds (distance) P-C4' energy: -63.216
flat angles C4'-P-C4' energy: -65.716
flat angles P-C4'-P energy: -52.242
tors. eta vs tors. theta energy: -92.406
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1215.810423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.810423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.562511 (E_RNA)
where:
Base-Base interactions energy: -859.887
where: short stacking energy: -355.555
Base-Backbone interact. energy: -1.446
local terms energy: -355.229238
where:
bonds (distance) C4'-P energy: -52.165
bonds (distance) P-C4' energy: -71.401
flat angles C4'-P-C4' energy: -75.497
flat angles P-C4'-P energy: -50.143
tors. eta vs tors. theta energy: -106.023
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -1143.342299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.342299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.675219 (E_RNA)
where:
Base-Base interactions energy: -788.339
where: short stacking energy: -336.937
Base-Backbone interact. energy: -0.760
local terms energy: -354.575594
where:
bonds (distance) C4'-P energy: -63.759
bonds (distance) P-C4' energy: -66.560
flat angles C4'-P-C4' energy: -71.531
flat angles P-C4'-P energy: -57.651
tors. eta vs tors. theta energy: -95.074
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1095.996941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.996941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.745739 (E_RNA)
where:
Base-Base interactions energy: -753.561
where: short stacking energy: -315.131
Base-Backbone interact. energy: 0.651
local terms energy: -343.835565
where:
bonds (distance) C4'-P energy: -68.624
bonds (distance) P-C4' energy: -61.041
flat angles C4'-P-C4' energy: -75.825
flat angles P-C4'-P energy: -50.203
tors. eta vs tors. theta energy: -88.143
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -1024.778519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.778519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.855312 (E_RNA)
where:
Base-Base interactions energy: -710.634
where: short stacking energy: -290.437
Base-Backbone interact. energy: -0.247
local terms energy: -314.974662
where:
bonds (distance) C4'-P energy: -56.537
bonds (distance) P-C4' energy: -67.948
flat angles C4'-P-C4' energy: -70.484
flat angles P-C4'-P energy: -47.619
tors. eta vs tors. theta energy: -72.386
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -1073.887225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.887225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.246594 (E_RNA)
where:
Base-Base interactions energy: -766.411
where: short stacking energy: -297.488
Base-Backbone interact. energy: -1.843
local terms energy: -305.991801
where:
bonds (distance) C4'-P energy: -53.538
bonds (distance) P-C4' energy: -62.831
flat angles C4'-P-C4' energy: -69.024
flat angles P-C4'-P energy: -38.071
tors. eta vs tors. theta energy: -82.528
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -975.970358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.970358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.750250 (E_RNA)
where:
Base-Base interactions energy: -677.665
where: short stacking energy: -293.127
Base-Backbone interact. energy: -0.701
local terms energy: -298.384076
where:
bonds (distance) C4'-P energy: -46.621
bonds (distance) P-C4' energy: -63.625
flat angles C4'-P-C4' energy: -62.383
flat angles P-C4'-P energy: -48.419
tors. eta vs tors. theta energy: -77.336
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -935.576918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.576918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.414372 (E_RNA)
where:
Base-Base interactions energy: -657.169
where: short stacking energy: -274.313
Base-Backbone interact. energy: 2.609
local terms energy: -281.854363
where:
bonds (distance) C4'-P energy: -64.803
bonds (distance) P-C4' energy: -46.335
flat angles C4'-P-C4' energy: -54.239
flat angles P-C4'-P energy: -41.372
tors. eta vs tors. theta energy: -75.106
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -807.647337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.647337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.894109 (E_RNA)
where:
Base-Base interactions energy: -552.958
where: short stacking energy: -226.407
Base-Backbone interact. energy: -0.314
local terms energy: -257.621773
where:
bonds (distance) C4'-P energy: -45.206
bonds (distance) P-C4' energy: -50.315
flat angles C4'-P-C4' energy: -63.199
flat angles P-C4'-P energy: -45.884
tors. eta vs tors. theta energy: -53.018
Dist. restrs. and SS energy: 3.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -804.944086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.944086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.839623 (E_RNA)
where:
Base-Base interactions energy: -572.250
where: short stacking energy: -239.752
Base-Backbone interact. energy: 0.321
local terms energy: -233.911172
where:
bonds (distance) C4'-P energy: -47.735
bonds (distance) P-C4' energy: -48.208
flat angles C4'-P-C4' energy: -47.241
flat angles P-C4'-P energy: -38.338
tors. eta vs tors. theta energy: -52.390
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1230.233141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.233141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.016621 (E_RNA)
where:
Base-Base interactions energy: -863.448
where: short stacking energy: -341.975
Base-Backbone interact. energy: -0.568
local terms energy: -369.000938
where:
bonds (distance) C4'-P energy: -69.578
bonds (distance) P-C4' energy: -71.786
flat angles C4'-P-C4' energy: -81.460
flat angles P-C4'-P energy: -49.858
tors. eta vs tors. theta energy: -96.318
Dist. restrs. and SS energy: 2.783 (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: 10
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1208.595128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.595128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.365009 (E_RNA)
where:
Base-Base interactions energy: -848.362
where: short stacking energy: -345.611
Base-Backbone interact. energy: -1.399
local terms energy: -359.604641
where:
bonds (distance) C4'-P energy: -61.534
bonds (distance) P-C4' energy: -74.348
flat angles C4'-P-C4' energy: -77.030
flat angles P-C4'-P energy: -56.218
tors. eta vs tors. theta energy: -90.474
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1164.250466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.250466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.500291 (E_RNA)
where:
Base-Base interactions energy: -810.592
where: short stacking energy: -319.868
Base-Backbone interact. energy: 2.964
local terms energy: -356.872252
where:
bonds (distance) C4'-P energy: -71.620
bonds (distance) P-C4' energy: -71.927
flat angles C4'-P-C4' energy: -76.238
flat angles P-C4'-P energy: -49.723
tors. eta vs tors. theta energy: -87.364
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1067.479996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.479996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.515410 (E_RNA)
where:
Base-Base interactions energy: -759.393
where: short stacking energy: -317.432
Base-Backbone interact. energy: -0.147
local terms energy: -308.975715
where:
bonds (distance) C4'-P energy: -58.956
bonds (distance) P-C4' energy: -52.829
flat angles C4'-P-C4' energy: -66.331
flat angles P-C4'-P energy: -42.541
tors. eta vs tors. theta energy: -88.320
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1081.560079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.560079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.415185 (E_RNA)
where:
Base-Base interactions energy: -761.860
where: short stacking energy: -302.761
Base-Backbone interact. energy: -3.405
local terms energy: -317.151058
where:
bonds (distance) C4'-P energy: -67.076
bonds (distance) P-C4' energy: -58.695
flat angles C4'-P-C4' energy: -65.678
flat angles P-C4'-P energy: -50.721
tors. eta vs tors. theta energy: -74.981
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: 6, replica: 9
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -1005.537089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.537089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.693155 (E_RNA)
where:
Base-Base interactions energy: -709.385
where: short stacking energy: -286.042
Base-Backbone interact. energy: -0.019
local terms energy: -297.289108
where:
bonds (distance) C4'-P energy: -61.124
bonds (distance) P-C4' energy: -63.981
flat angles C4'-P-C4' energy: -67.657
flat angles P-C4'-P energy: -31.362
tors. eta vs tors. theta energy: -73.165
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: 7, replica: 6
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -967.269605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.269605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.743290 (E_RNA)
where:
Base-Base interactions energy: -676.505
where: short stacking energy: -282.304
Base-Backbone interact. energy: -1.567
local terms energy: -289.671726
where:
bonds (distance) C4'-P energy: -51.756
bonds (distance) P-C4' energy: -60.979
flat angles C4'-P-C4' energy: -71.773
flat angles P-C4'-P energy: -41.189
tors. eta vs tors. theta energy: -63.975
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -918.315529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.315529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.452764 (E_RNA)
where:
Base-Base interactions energy: -632.644
where: short stacking energy: -264.853
Base-Backbone interact. energy: -0.194
local terms energy: -286.614027
where:
bonds (distance) C4'-P energy: -54.699
bonds (distance) P-C4' energy: -53.591
flat angles C4'-P-C4' energy: -64.211
flat angles P-C4'-P energy: -48.497
tors. eta vs tors. theta energy: -65.616
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -839.301430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.301430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.677231 (E_RNA)
where:
Base-Base interactions energy: -575.476
where: short stacking energy: -234.842
Base-Backbone interact. energy: -1.076
local terms energy: -264.125429
where:
bonds (distance) C4'-P energy: -56.844
bonds (distance) P-C4' energy: -56.382
flat angles C4'-P-C4' energy: -50.373
flat angles P-C4'-P energy: -45.017
tors. eta vs tors. theta energy: -55.509
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: 10, replica: 3
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -784.978494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.978494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.222258 (E_RNA)
where:
Base-Base interactions energy: -543.276
where: short stacking energy: -219.097
Base-Backbone interact. energy: -2.278
local terms energy: -240.668015
where:
bonds (distance) C4'-P energy: -58.657
bonds (distance) P-C4' energy: -51.314
flat angles C4'-P-C4' energy: -52.898
flat angles P-C4'-P energy: -26.956
tors. eta vs tors. theta energy: -50.843
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1241.149758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.149758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.490241 (E_RNA)
where:
Base-Base interactions energy: -882.339
where: short stacking energy: -340.993
Base-Backbone interact. energy: -0.675
local terms energy: -358.476218
where:
bonds (distance) C4'-P energy: -65.152
bonds (distance) P-C4' energy: -60.429
flat angles C4'-P-C4' energy: -71.134
flat angles P-C4'-P energy: -59.126
tors. eta vs tors. theta energy: -102.635
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1211.087267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.087267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.722046 (E_RNA)
where:
Base-Base interactions energy: -875.377
where: short stacking energy: -352.244
Base-Backbone interact. energy: -2.056
local terms energy: -334.288533
where:
bonds (distance) C4'-P energy: -63.269
bonds (distance) P-C4' energy: -59.489
flat angles C4'-P-C4' energy: -73.059
flat angles P-C4'-P energy: -51.308
tors. eta vs tors. theta energy: -87.163
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1194.975776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.975776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.305432 (E_RNA)
where:
Base-Base interactions energy: -839.985
where: short stacking energy: -348.320
Base-Backbone interact. energy: -0.393
local terms energy: -354.927601
where:
bonds (distance) C4'-P energy: -60.593
bonds (distance) P-C4' energy: -72.008
flat angles C4'-P-C4' energy: -77.511
flat angles P-C4'-P energy: -48.287
tors. eta vs tors. theta energy: -96.528
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -1080.681273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.681273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.231291 (E_RNA)
where:
Base-Base interactions energy: -745.293
where: short stacking energy: -322.067
Base-Backbone interact. energy: -0.861
local terms energy: -335.078085
where:
bonds (distance) C4'-P energy: -73.246
bonds (distance) P-C4' energy: -59.477
flat angles C4'-P-C4' energy: -69.592
flat angles P-C4'-P energy: -42.645
tors. eta vs tors. theta energy: -90.119
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -1072.371792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.371792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.976551 (E_RNA)
where:
Base-Base interactions energy: -765.339
where: short stacking energy: -299.607
Base-Backbone interact. energy: 2.762
local terms energy: -310.399630
where:
bonds (distance) C4'-P energy: -55.695
bonds (distance) P-C4' energy: -67.552
flat angles C4'-P-C4' energy: -68.756
flat angles P-C4'-P energy: -45.234
tors. eta vs tors. theta energy: -73.162
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -1021.072524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.072524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.733359 (E_RNA)
where:
Base-Base interactions energy: -727.230
where: short stacking energy: -301.296
Base-Backbone interact. energy: -0.691
local terms energy: -293.812156
where:
bonds (distance) C4'-P energy: -56.087
bonds (distance) P-C4' energy: -60.365
flat angles C4'-P-C4' energy: -67.067
flat angles P-C4'-P energy: -29.621
tors. eta vs tors. theta energy: -80.672
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -962.273938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.273938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.686885 (E_RNA)
where:
Base-Base interactions energy: -662.765
where: short stacking energy: -267.405
Base-Backbone interact. energy: -0.894
local terms energy: -299.028094
where:
bonds (distance) C4'-P energy: -53.312
bonds (distance) P-C4' energy: -67.753
flat angles C4'-P-C4' energy: -60.389
flat angles P-C4'-P energy: -51.058
tors. eta vs tors. theta energy: -66.516
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -912.842010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.842010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.179326 (E_RNA)
where:
Base-Base interactions energy: -633.205
where: short stacking energy: -265.011
Base-Backbone interact. energy: -0.958
local terms energy: -280.016650
where:
bonds (distance) C4'-P energy: -50.538
bonds (distance) P-C4' energy: -63.024
flat angles C4'-P-C4' energy: -60.411
flat angles P-C4'-P energy: -40.517
tors. eta vs tors. theta energy: -65.527
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: 9, replica: 5
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -821.786598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.786598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.135440 (E_RNA)
where:
Base-Base interactions energy: -592.547
where: short stacking energy: -227.074
Base-Backbone interact. energy: 8.694
local terms energy: -240.282824
where:
bonds (distance) C4'-P energy: -47.589
bonds (distance) P-C4' energy: -56.601
flat angles C4'-P-C4' energy: -52.720
flat angles P-C4'-P energy: -40.433
tors. eta vs tors. theta energy: -42.940
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -796.449654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.449654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.444426 (E_RNA)
where:
Base-Base interactions energy: -558.898
where: short stacking energy: -202.956
Base-Backbone interact. energy: -0.914
local terms energy: -242.632606
where:
bonds (distance) C4'-P energy: -45.868
bonds (distance) P-C4' energy: -65.289
flat angles C4'-P-C4' energy: -45.284
flat angles P-C4'-P energy: -41.535
tors. eta vs tors. theta energy: -44.657
Dist. restrs. and SS energy: 5.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1256.829911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.829911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.003358 (E_RNA)
where:
Base-Base interactions energy: -895.201
where: short stacking energy: -361.440
Base-Backbone interact. energy: 1.246
local terms energy: -363.048215
where:
bonds (distance) C4'-P energy: -71.353
bonds (distance) P-C4' energy: -64.990
flat angles C4'-P-C4' energy: -75.058
flat angles P-C4'-P energy: -51.565
tors. eta vs tors. theta energy: -100.083
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1190.553092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.553092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.126297 (E_RNA)
where:
Base-Base interactions energy: -844.814
where: short stacking energy: -347.730
Base-Backbone interact. energy: -0.963
local terms energy: -345.349577
where:
bonds (distance) C4'-P energy: -64.810
bonds (distance) P-C4' energy: -71.626
flat angles C4'-P-C4' energy: -69.586
flat angles P-C4'-P energy: -48.282
tors. eta vs tors. theta energy: -91.046
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1190.342939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.342939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.761876 (E_RNA)
where:
Base-Base interactions energy: -844.747
where: short stacking energy: -336.670
Base-Backbone interact. energy: -0.154
local terms energy: -345.860927
where:
bonds (distance) C4'-P energy: -63.378
bonds (distance) P-C4' energy: -68.082
flat angles C4'-P-C4' energy: -69.921
flat angles P-C4'-P energy: -54.979
tors. eta vs tors. theta energy: -89.500
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1061.425884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.425884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.853618 (E_RNA)
where:
Base-Base interactions energy: -722.414
where: short stacking energy: -318.140
Base-Backbone interact. energy: -1.590
local terms energy: -337.850024
where:
bonds (distance) C4'-P energy: -64.879
bonds (distance) P-C4' energy: -67.857
flat angles C4'-P-C4' energy: -78.839
flat angles P-C4'-P energy: -38.846
tors. eta vs tors. theta energy: -87.429
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1015.506091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.506091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.824738 (E_RNA)
where:
Base-Base interactions energy: -738.407
where: short stacking energy: -311.911
Base-Backbone interact. energy: 4.182
local terms energy: -281.600287
where:
bonds (distance) C4'-P energy: -48.690
bonds (distance) P-C4' energy: -50.092
flat angles C4'-P-C4' energy: -56.203
flat angles P-C4'-P energy: -44.308
tors. eta vs tors. theta energy: -82.308
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -1088.633558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.633558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.256955 (E_RNA)
where:
Base-Base interactions energy: -755.883
where: short stacking energy: -304.737
Base-Backbone interact. energy: -1.896
local terms energy: -331.477337
where:
bonds (distance) C4'-P energy: -55.283
bonds (distance) P-C4' energy: -55.118
flat angles C4'-P-C4' energy: -82.882
flat angles P-C4'-P energy: -47.942
tors. eta vs tors. theta energy: -90.253
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -945.479023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.479023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.819438 (E_RNA)
where:
Base-Base interactions energy: -657.216
where: short stacking energy: -273.260
Base-Backbone interact. energy: 1.232
local terms energy: -290.835803
where:
bonds (distance) C4'-P energy: -48.936
bonds (distance) P-C4' energy: -61.894
flat angles C4'-P-C4' energy: -64.744
flat angles P-C4'-P energy: -37.100
tors. eta vs tors. theta energy: -78.162
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -906.394328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.394328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.995892 (E_RNA)
where:
Base-Base interactions energy: -612.636
where: short stacking energy: -238.332
Base-Backbone interact. energy: -1.789
local terms energy: -292.570971
where:
bonds (distance) C4'-P energy: -54.778
bonds (distance) P-C4' energy: -69.435
flat angles C4'-P-C4' energy: -62.555
flat angles P-C4'-P energy: -51.883
tors. eta vs tors. theta energy: -53.921
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -804.549060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.549060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.967921 (E_RNA)
where:
Base-Base interactions energy: -557.227
where: short stacking energy: -230.002
Base-Backbone interact. energy: -1.029
local terms energy: -251.712245
where:
bonds (distance) C4'-P energy: -41.843
bonds (distance) P-C4' energy: -62.516
flat angles C4'-P-C4' energy: -59.159
flat angles P-C4'-P energy: -37.124
tors. eta vs tors. theta energy: -51.071
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: 10, replica: 5
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -826.137551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.137551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.918144 (E_RNA)
where:
Base-Base interactions energy: -556.941
where: short stacking energy: -213.443
Base-Backbone interact. energy: -1.674
local terms energy: -269.302285
where:
bonds (distance) C4'-P energy: -31.870
bonds (distance) P-C4' energy: -67.088
flat angles C4'-P-C4' energy: -74.701
flat angles P-C4'-P energy: -43.353
tors. eta vs tors. theta energy: -52.291
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: 1, replica: 7
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1255.252917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.252917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.747519 (E_RNA)
where:
Base-Base interactions energy: -878.024
where: short stacking energy: -362.211
Base-Backbone interact. energy: -1.333
local terms energy: -376.390206
where:
bonds (distance) C4'-P energy: -69.217
bonds (distance) P-C4' energy: -62.617
flat angles C4'-P-C4' energy: -81.098
flat angles P-C4'-P energy: -58.738
tors. eta vs tors. theta energy: -104.720
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1226.110998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.110998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.745745 (E_RNA)
where:
Base-Base interactions energy: -867.415
where: short stacking energy: -349.326
Base-Backbone interact. energy: -0.361
local terms energy: -358.969848
where:
bonds (distance) C4'-P energy: -68.407
bonds (distance) P-C4' energy: -71.165
flat angles C4'-P-C4' energy: -75.881
flat angles P-C4'-P energy: -50.652
tors. eta vs tors. theta energy: -92.865
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1153.242754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.242754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.026144 (E_RNA)
where:
Base-Base interactions energy: -830.938
where: short stacking energy: -346.256
Base-Backbone interact. energy: 0.337
local terms energy: -323.424849
where:
bonds (distance) C4'-P energy: -56.428
bonds (distance) P-C4' energy: -76.044
flat angles C4'-P-C4' energy: -63.929
flat angles P-C4'-P energy: -41.578
tors. eta vs tors. theta energy: -85.446
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -1076.331847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.331847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.142410 (E_RNA)
where:
Base-Base interactions energy: -761.996
where: short stacking energy: -303.566
Base-Backbone interact. energy: 0.073
local terms energy: -315.219489
where:
bonds (distance) C4'-P energy: -66.673
bonds (distance) P-C4' energy: -55.884
flat angles C4'-P-C4' energy: -73.549
flat angles P-C4'-P energy: -35.886
tors. eta vs tors. theta energy: -83.228
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -1026.341339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.341339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.930707 (E_RNA)
where:
Base-Base interactions energy: -722.469
where: short stacking energy: -283.204
Base-Backbone interact. energy: -0.066
local terms energy: -304.396246
where:
bonds (distance) C4'-P energy: -50.903
bonds (distance) P-C4' energy: -69.763
flat angles C4'-P-C4' energy: -75.887
flat angles P-C4'-P energy: -41.391
tors. eta vs tors. theta energy: -66.452
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -1050.579449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.579449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.123904 (E_RNA)
where:
Base-Base interactions energy: -756.320
where: short stacking energy: -303.793
Base-Backbone interact. energy: 2.089
local terms energy: -296.892367
where:
bonds (distance) C4'-P energy: -58.455
bonds (distance) P-C4' energy: -49.280
flat angles C4'-P-C4' energy: -66.481
flat angles P-C4'-P energy: -38.533
tors. eta vs tors. theta energy: -84.143
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -917.874114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.874114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.110086 (E_RNA)
where:
Base-Base interactions energy: -635.648
where: short stacking energy: -255.141
Base-Backbone interact. energy: -0.741
local terms energy: -282.721830
where:
bonds (distance) C4'-P energy: -46.505
bonds (distance) P-C4' energy: -56.831
flat angles C4'-P-C4' energy: -72.003
flat angles P-C4'-P energy: -46.293
tors. eta vs tors. theta energy: -61.090
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -882.456129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.456129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.279937 (E_RNA)
where:
Base-Base interactions energy: -599.048
where: short stacking energy: -267.078
Base-Backbone interact. energy: 1.662
local terms energy: -286.894377
where:
bonds (distance) C4'-P energy: -52.282
bonds (distance) P-C4' energy: -59.164
flat angles C4'-P-C4' energy: -62.968
flat angles P-C4'-P energy: -46.802
tors. eta vs tors. theta energy: -65.679
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -885.524010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.524010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.245101 (E_RNA)
where:
Base-Base interactions energy: -615.914
where: short stacking energy: -249.251
Base-Backbone interact. energy: -2.221
local terms energy: -268.110495
where:
bonds (distance) C4'-P energy: -52.052
bonds (distance) P-C4' energy: -44.951
flat angles C4'-P-C4' energy: -66.899
flat angles P-C4'-P energy: -37.415
tors. eta vs tors. theta energy: -66.794
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -797.595297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.595297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.877204 (E_RNA)
where:
Base-Base interactions energy: -539.038
where: short stacking energy: -221.053
Base-Backbone interact. energy: -2.855
local terms energy: -257.983864
where:
bonds (distance) C4'-P energy: -56.762
bonds (distance) P-C4' energy: -55.083
flat angles C4'-P-C4' energy: -59.443
flat angles P-C4'-P energy: -38.625
tors. eta vs tors. theta energy: -48.071
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: 1, replica: 7
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1257.622888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.622888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.966051 (E_RNA)
where:
Base-Base interactions energy: -895.672
where: short stacking energy: -337.083
Base-Backbone interact. energy: 1.751
local terms energy: -364.045211
where:
bonds (distance) C4'-P energy: -63.586
bonds (distance) P-C4' energy: -79.618
flat angles C4'-P-C4' energy: -71.326
flat angles P-C4'-P energy: -52.552
tors. eta vs tors. theta energy: -96.963
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1219.202755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.202755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.308028 (E_RNA)
where:
Base-Base interactions energy: -873.837
where: short stacking energy: -357.346
Base-Backbone interact. energy: 0.715
local terms energy: -346.185603
where:
bonds (distance) C4'-P energy: -62.634
bonds (distance) P-C4' energy: -69.194
flat angles C4'-P-C4' energy: -76.783
flat angles P-C4'-P energy: -52.389
tors. eta vs tors. theta energy: -85.186
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1156.697612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.697612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.095557 (E_RNA)
where:
Base-Base interactions energy: -818.518
where: short stacking energy: -331.528
Base-Backbone interact. energy: -0.772
local terms energy: -337.805565
where:
bonds (distance) C4'-P energy: -67.957
bonds (distance) P-C4' energy: -70.757
flat angles C4'-P-C4' energy: -56.054
flat angles P-C4'-P energy: -49.272
tors. eta vs tors. theta energy: -93.766
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -1111.063148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.063148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.384397 (E_RNA)
where:
Base-Base interactions energy: -795.166
where: short stacking energy: -324.909
Base-Backbone interact. energy: 0.771
local terms energy: -317.989134
where:
bonds (distance) C4'-P energy: -64.325
bonds (distance) P-C4' energy: -69.552
flat angles C4'-P-C4' energy: -64.702
flat angles P-C4'-P energy: -32.699
tors. eta vs tors. theta energy: -86.711
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -1078.700680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.700680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.240550 (E_RNA)
where:
Base-Base interactions energy: -753.401
where: short stacking energy: -298.177
Base-Backbone interact. energy: -2.136
local terms energy: -324.703271
where:
bonds (distance) C4'-P energy: -67.058
bonds (distance) P-C4' energy: -63.708
flat angles C4'-P-C4' energy: -70.448
flat angles P-C4'-P energy: -46.313
tors. eta vs tors. theta energy: -77.177
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -954.339266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.339266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.968470 (E_RNA)
where:
Base-Base interactions energy: -668.020
where: short stacking energy: -256.275
Base-Backbone interact. energy: -1.291
local terms energy: -285.657451
where:
bonds (distance) C4'-P energy: -59.009
bonds (distance) P-C4' energy: -60.378
flat angles C4'-P-C4' energy: -60.882
flat angles P-C4'-P energy: -44.602
tors. eta vs tors. theta energy: -60.786
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -895.092723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.092723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.714367 (E_RNA)
where:
Base-Base interactions energy: -620.769
where: short stacking energy: -243.681
Base-Backbone interact. energy: 1.378
local terms energy: -276.323638
where:
bonds (distance) C4'-P energy: -57.563
bonds (distance) P-C4' energy: -58.975
flat angles C4'-P-C4' energy: -59.125
flat angles P-C4'-P energy: -42.439
tors. eta vs tors. theta energy: -58.221
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -894.205439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.205439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.963816 (E_RNA)
where:
Base-Base interactions energy: -632.088
where: short stacking energy: -257.935
Base-Backbone interact. energy: -0.901
local terms energy: -261.974294
where:
bonds (distance) C4'-P energy: -48.226
bonds (distance) P-C4' energy: -45.198
flat angles C4'-P-C4' energy: -63.933
flat angles P-C4'-P energy: -39.752
tors. eta vs tors. theta energy: -64.865
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -857.453976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.453976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.307134 (E_RNA)
where:
Base-Base interactions energy: -582.607
where: short stacking energy: -233.617
Base-Backbone interact. energy: -1.201
local terms energy: -275.498829
where:
bonds (distance) C4'-P energy: -54.096
bonds (distance) P-C4' energy: -58.404
flat angles C4'-P-C4' energy: -72.308
flat angles P-C4'-P energy: -38.049
tors. eta vs tors. theta energy: -52.642
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: 10, replica: 5
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -793.498420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.498420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.162768 (E_RNA)
where:
Base-Base interactions energy: -551.513
where: short stacking energy: -209.550
Base-Backbone interact. energy: 0.252
local terms energy: -243.901811
where:
bonds (distance) C4'-P energy: -51.165
bonds (distance) P-C4' energy: -55.287
flat angles C4'-P-C4' energy: -58.106
flat angles P-C4'-P energy: -37.969
tors. eta vs tors. theta energy: -41.376
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1273.519259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.519259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.979511 (E_RNA)
where:
Base-Base interactions energy: -902.525
where: short stacking energy: -376.717
Base-Backbone interact. energy: 0.512
local terms energy: -372.966819
where:
bonds (distance) C4'-P energy: -68.180
bonds (distance) P-C4' energy: -66.141
flat angles C4'-P-C4' energy: -79.261
flat angles P-C4'-P energy: -53.099
tors. eta vs tors. theta energy: -106.286
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: 2, replica: 1
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1210.207921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.207921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.191709 (E_RNA)
where:
Base-Base interactions energy: -850.164
where: short stacking energy: -338.125
Base-Backbone interact. energy: -2.020
local terms energy: -359.007550
where:
bonds (distance) C4'-P energy: -68.326
bonds (distance) P-C4' energy: -64.618
flat angles C4'-P-C4' energy: -75.260
flat angles P-C4'-P energy: -58.798
tors. eta vs tors. theta energy: -92.006
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -1162.923793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.923793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.766471 (E_RNA)
where:
Base-Base interactions energy: -823.073
where: short stacking energy: -329.220
Base-Backbone interact. energy: -1.557
local terms energy: -339.135763
where:
bonds (distance) C4'-P energy: -65.217
bonds (distance) P-C4' energy: -64.831
flat angles C4'-P-C4' energy: -69.845
flat angles P-C4'-P energy: -51.635
tors. eta vs tors. theta energy: -87.608
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -1084.996434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.996434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.250376 (E_RNA)
where:
Base-Base interactions energy: -775.153
where: short stacking energy: -326.522
Base-Backbone interact. energy: -0.472
local terms energy: -309.625719
where:
bonds (distance) C4'-P energy: -46.917
bonds (distance) P-C4' energy: -57.467
flat angles C4'-P-C4' energy: -65.917
flat angles P-C4'-P energy: -47.559
tors. eta vs tors. theta energy: -91.766
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -1091.544750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.544750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.084263 (E_RNA)
where:
Base-Base interactions energy: -757.304
where: short stacking energy: -304.330
Base-Backbone interact. energy: -0.627
local terms energy: -334.152623
where:
bonds (distance) C4'-P energy: -65.165
bonds (distance) P-C4' energy: -62.172
flat angles C4'-P-C4' energy: -77.978
flat angles P-C4'-P energy: -45.447
tors. eta vs tors. theta energy: -83.391
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -1005.854958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.854958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.297223 (E_RNA)
where:
Base-Base interactions energy: -687.636
where: short stacking energy: -288.291
Base-Backbone interact. energy: 2.064
local terms energy: -321.725889
where:
bonds (distance) C4'-P energy: -61.096
bonds (distance) P-C4' energy: -61.638
flat angles C4'-P-C4' energy: -70.732
flat angles P-C4'-P energy: -44.151
tors. eta vs tors. theta energy: -84.109
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: 7, replica: 3
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -892.204361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.204361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.082535 (E_RNA)
where:
Base-Base interactions energy: -613.654
where: short stacking energy: -264.944
Base-Backbone interact. energy: 6.448
local terms energy: -285.877134
where:
bonds (distance) C4'-P energy: -57.389
bonds (distance) P-C4' energy: -49.989
flat angles C4'-P-C4' energy: -68.711
flat angles P-C4'-P energy: -47.305
tors. eta vs tors. theta energy: -62.483
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -921.004749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.004749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.929668 (E_RNA)
where:
Base-Base interactions energy: -633.456
where: short stacking energy: -265.535
Base-Backbone interact. energy: 1.127
local terms energy: -289.600924
where:
bonds (distance) C4'-P energy: -58.519
bonds (distance) P-C4' energy: -60.847
flat angles C4'-P-C4' energy: -56.889
flat angles P-C4'-P energy: -46.790
tors. eta vs tors. theta energy: -66.555
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -877.784015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.784015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.113318 (E_RNA)
where:
Base-Base interactions energy: -607.897
where: short stacking energy: -254.138
Base-Backbone interact. energy: -0.536
local terms energy: -270.680124
where:
bonds (distance) C4'-P energy: -46.616
bonds (distance) P-C4' energy: -58.036
flat angles C4'-P-C4' energy: -59.822
flat angles P-C4'-P energy: -38.310
tors. eta vs tors. theta energy: -67.896
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -808.299572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.299572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.542987 (E_RNA)
where:
Base-Base interactions energy: -575.503
where: short stacking energy: -231.658
Base-Backbone interact. energy: 4.161
local terms energy: -239.201439
where:
bonds (distance) C4'-P energy: -45.750
bonds (distance) P-C4' energy: -51.919
flat angles C4'-P-C4' energy: -54.469
flat angles P-C4'-P energy: -40.620
tors. eta vs tors. theta energy: -46.444
Dist. restrs. and SS energy: 2.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1227.472478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.472478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.841919 (E_RNA)
where:
Base-Base interactions energy: -877.190
where: short stacking energy: -340.927
Base-Backbone interact. energy: 2.113
local terms energy: -352.765235
where:
bonds (distance) C4'-P energy: -63.845
bonds (distance) P-C4' energy: -78.470
flat angles C4'-P-C4' energy: -72.568
flat angles P-C4'-P energy: -50.229
tors. eta vs tors. theta energy: -87.653
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1247.299916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.299916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.836254 (E_RNA)
where:
Base-Base interactions energy: -875.006
where: short stacking energy: -364.813
Base-Backbone interact. energy: -1.448
local terms energy: -371.382622
where:
bonds (distance) C4'-P energy: -72.165
bonds (distance) P-C4' energy: -61.297
flat angles C4'-P-C4' energy: -83.635
flat angles P-C4'-P energy: -53.988
tors. eta vs tors. theta energy: -100.298
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1155.963302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.963302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.309169 (E_RNA)
where:
Base-Base interactions energy: -803.925
where: short stacking energy: -330.903
Base-Backbone interact. energy: -2.400
local terms energy: -349.983841
where:
bonds (distance) C4'-P energy: -61.941
bonds (distance) P-C4' energy: -68.625
flat angles C4'-P-C4' energy: -80.565
flat angles P-C4'-P energy: -49.807
tors. eta vs tors. theta energy: -89.045
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1071.313803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.313803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.936343 (E_RNA)
where:
Base-Base interactions energy: -735.199
where: short stacking energy: -299.937
Base-Backbone interact. energy: -1.913
local terms energy: -334.824346
where:
bonds (distance) C4'-P energy: -56.231
bonds (distance) P-C4' energy: -72.590
flat angles C4'-P-C4' energy: -68.245
flat angles P-C4'-P energy: -52.162
tors. eta vs tors. theta energy: -85.596
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -1080.780418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.780418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.389626 (E_RNA)
where:
Base-Base interactions energy: -762.748
where: short stacking energy: -302.481
Base-Backbone interact. energy: -1.102
local terms energy: -317.539931
where:
bonds (distance) C4'-P energy: -54.715
bonds (distance) P-C4' energy: -58.075
flat angles C4'-P-C4' energy: -72.901
flat angles P-C4'-P energy: -52.474
tors. eta vs tors. theta energy: -79.374
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -1031.545352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.545352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.155683 (E_RNA)
where:
Base-Base interactions energy: -707.507
where: short stacking energy: -291.455
Base-Backbone interact. energy: -0.929
local terms energy: -323.720607
where:
bonds (distance) C4'-P energy: -65.454
bonds (distance) P-C4' energy: -70.564
flat angles C4'-P-C4' energy: -67.539
flat angles P-C4'-P energy: -44.415
tors. eta vs tors. theta energy: -75.748
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -895.147458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.147458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.979885 (E_RNA)
where:
Base-Base interactions energy: -618.872
where: short stacking energy: -246.313
Base-Backbone interact. energy: 0.532
local terms energy: -277.639525
where:
bonds (distance) C4'-P energy: -59.240
bonds (distance) P-C4' energy: -69.849
flat angles C4'-P-C4' energy: -58.891
flat angles P-C4'-P energy: -41.323
tors. eta vs tors. theta energy: -48.337
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -861.035430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.035430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.093261 (E_RNA)
where:
Base-Base interactions energy: -608.421
where: short stacking energy: -237.929
Base-Backbone interact. energy: 1.690
local terms energy: -260.361425
where:
bonds (distance) C4'-P energy: -62.578
bonds (distance) P-C4' energy: -52.723
flat angles C4'-P-C4' energy: -55.184
flat angles P-C4'-P energy: -39.292
tors. eta vs tors. theta energy: -50.584
Dist. restrs. and SS energy: 6.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -825.019923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.019923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.059425 (E_RNA)
where:
Base-Base interactions energy: -589.334
where: short stacking energy: -234.724
Base-Backbone interact. energy: 0.127
local terms energy: -242.852574
where:
bonds (distance) C4'-P energy: -46.531
bonds (distance) P-C4' energy: -61.810
flat angles C4'-P-C4' energy: -51.449
flat angles P-C4'-P energy: -34.489
tors. eta vs tors. theta energy: -48.574
Dist. restrs. and SS energy: 7.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -854.525589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.525589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.511763 (E_RNA)
where:
Base-Base interactions energy: -584.405
where: short stacking energy: -242.491
Base-Backbone interact. energy: -0.921
local terms energy: -270.185698
where:
bonds (distance) C4'-P energy: -55.397
bonds (distance) P-C4' energy: -47.436
flat angles C4'-P-C4' energy: -62.980
flat angles P-C4'-P energy: -42.208
tors. eta vs tors. theta energy: -62.165
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1232.517327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.517327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.127830 (E_RNA)
where:
Base-Base interactions energy: -885.146
where: short stacking energy: -345.610
Base-Backbone interact. energy: 0.435
local terms energy: -348.417322
where:
bonds (distance) C4'-P energy: -57.943
bonds (distance) P-C4' energy: -69.233
flat angles C4'-P-C4' energy: -76.239
flat angles P-C4'-P energy: -52.048
tors. eta vs tors. theta energy: -92.953
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1241.595520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.595520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.954669 (E_RNA)
where:
Base-Base interactions energy: -868.754
where: short stacking energy: -362.597
Base-Backbone interact. energy: -0.367
local terms energy: -372.833535
where:
bonds (distance) C4'-P energy: -60.822
bonds (distance) P-C4' energy: -73.209
flat angles C4'-P-C4' energy: -83.132
flat angles P-C4'-P energy: -49.519
tors. eta vs tors. theta energy: -106.152
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1166.249119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.249119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.807165 (E_RNA)
where:
Base-Base interactions energy: -819.716
where: short stacking energy: -330.500
Base-Backbone interact. energy: 1.315
local terms energy: -348.405636
where:
bonds (distance) C4'-P energy: -59.655
bonds (distance) P-C4' energy: -69.706
flat angles C4'-P-C4' energy: -72.658
flat angles P-C4'-P energy: -54.195
tors. eta vs tors. theta energy: -92.192
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -1102.590533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.590533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.262301 (E_RNA)
where:
Base-Base interactions energy: -777.179
where: short stacking energy: -317.270
Base-Backbone interact. energy: 0.192
local terms energy: -326.276195
where:
bonds (distance) C4'-P energy: -56.121
bonds (distance) P-C4' energy: -68.503
flat angles C4'-P-C4' energy: -63.717
flat angles P-C4'-P energy: -56.310
tors. eta vs tors. theta energy: -81.625
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -1033.678414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.678414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.156330 (E_RNA)
where:
Base-Base interactions energy: -713.940
where: short stacking energy: -306.790
Base-Backbone interact. energy: -1.314
local terms energy: -318.902737
where:
bonds (distance) C4'-P energy: -65.058
bonds (distance) P-C4' energy: -61.218
flat angles C4'-P-C4' energy: -59.248
flat angles P-C4'-P energy: -52.721
tors. eta vs tors. theta energy: -80.659
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: 9
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -1033.611514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.611514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.302756 (E_RNA)
where:
Base-Base interactions energy: -709.264
where: short stacking energy: -292.314
Base-Backbone interact. energy: -0.982
local terms energy: -324.056310
where:
bonds (distance) C4'-P energy: -65.422
bonds (distance) P-C4' energy: -63.644
flat angles C4'-P-C4' energy: -64.815
flat angles P-C4'-P energy: -46.390
tors. eta vs tors. theta energy: -83.786
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -917.748704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.748704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.214777 (E_RNA)
where:
Base-Base interactions energy: -643.718
where: short stacking energy: -268.579
Base-Backbone interact. energy: -0.254
local terms energy: -274.243406
where:
bonds (distance) C4'-P energy: -59.885
bonds (distance) P-C4' energy: -46.742
flat angles C4'-P-C4' energy: -66.719
flat angles P-C4'-P energy: -34.669
tors. eta vs tors. theta energy: -66.229
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -835.944874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.944874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.541019 (E_RNA)
where:
Base-Base interactions energy: -586.800
where: short stacking energy: -236.462
Base-Backbone interact. energy: -0.082
local terms energy: -249.659212
where:
bonds (distance) C4'-P energy: -43.937
bonds (distance) P-C4' energy: -58.113
flat angles C4'-P-C4' energy: -63.558
flat angles P-C4'-P energy: -27.753
tors. eta vs tors. theta energy: -56.298
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -777.845875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.845875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.755744 (E_RNA)
where:
Base-Base interactions energy: -560.385
where: short stacking energy: -220.231
Base-Backbone interact. energy: 0.429
local terms energy: -223.800136
where:
bonds (distance) C4'-P energy: -46.177
bonds (distance) P-C4' energy: -52.853
flat angles C4'-P-C4' energy: -55.405
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -45.092
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: 10, replica: 8
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -841.979673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.979673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.860900 (E_RNA)
where:
Base-Base interactions energy: -581.863
where: short stacking energy: -244.365
Base-Backbone interact. energy: -1.304
local terms energy: -260.694815
where:
bonds (distance) C4'-P energy: -60.670
bonds (distance) P-C4' energy: -56.672
flat angles C4'-P-C4' energy: -55.072
flat angles P-C4'-P energy: -34.905
tors. eta vs tors. theta energy: -53.376
Dist. restrs. and SS energy: 1.881 (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: 454
Temperature: 0.900000
Total energy: -1244.720235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.720235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.933293 (E_RNA)
where:
Base-Base interactions energy: -874.508
where: short stacking energy: -355.055
Base-Backbone interact. energy: 3.389
local terms energy: -373.814772
where:
bonds (distance) C4'-P energy: -70.889
bonds (distance) P-C4' energy: -75.184
flat angles C4'-P-C4' energy: -74.643
flat angles P-C4'-P energy: -52.080
tors. eta vs tors. theta energy: -101.018
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1206.590745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.590745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.759708 (E_RNA)
where:
Base-Base interactions energy: -846.866
where: short stacking energy: -336.953
Base-Backbone interact. energy: -3.627
local terms energy: -356.265991
where:
bonds (distance) C4'-P energy: -58.955
bonds (distance) P-C4' energy: -68.114
flat angles C4'-P-C4' energy: -72.984
flat angles P-C4'-P energy: -60.781
tors. eta vs tors. theta energy: -95.431
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1162.985427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.985427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.050806 (E_RNA)
where:
Base-Base interactions energy: -830.447
where: short stacking energy: -338.782
Base-Backbone interact. energy: -0.370
local terms energy: -333.234506
where:
bonds (distance) C4'-P energy: -68.179
bonds (distance) P-C4' energy: -60.521
flat angles C4'-P-C4' energy: -69.078
flat angles P-C4'-P energy: -43.843
tors. eta vs tors. theta energy: -91.614
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -1116.016644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.016644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.707439 (E_RNA)
where:
Base-Base interactions energy: -789.961
where: short stacking energy: -325.274
Base-Backbone interact. energy: -2.442
local terms energy: -324.304930
where:
bonds (distance) C4'-P energy: -59.096
bonds (distance) P-C4' energy: -62.328
flat angles C4'-P-C4' energy: -74.677
flat angles P-C4'-P energy: -40.013
tors. eta vs tors. theta energy: -88.191
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -1034.945112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.945112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.515829 (E_RNA)
where:
Base-Base interactions energy: -701.322
where: short stacking energy: -295.164
Base-Backbone interact. energy: -0.939
local terms energy: -333.254927
where:
bonds (distance) C4'-P energy: -64.210
bonds (distance) P-C4' energy: -70.968
flat angles C4'-P-C4' energy: -75.041
flat angles P-C4'-P energy: -41.929
tors. eta vs tors. theta energy: -81.107
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -1020.322473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.322473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.017954 (E_RNA)
where:
Base-Base interactions energy: -714.610
where: short stacking energy: -284.760
Base-Backbone interact. energy: -1.107
local terms energy: -305.301210
where:
bonds (distance) C4'-P energy: -67.172
bonds (distance) P-C4' energy: -53.324
flat angles C4'-P-C4' energy: -72.666
flat angles P-C4'-P energy: -42.144
tors. eta vs tors. theta energy: -69.995
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -931.495837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.495837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.265049 (E_RNA)
where:
Base-Base interactions energy: -640.976
where: short stacking energy: -270.617
Base-Backbone interact. energy: 2.879
local terms energy: -294.168169
where:
bonds (distance) C4'-P energy: -46.884
bonds (distance) P-C4' energy: -59.344
flat angles C4'-P-C4' energy: -68.637
flat angles P-C4'-P energy: -42.637
tors. eta vs tors. theta energy: -76.666
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -835.785457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.785457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.523030 (E_RNA)
where:
Base-Base interactions energy: -597.485
where: short stacking energy: -247.847
Base-Backbone interact. energy: 8.187
local terms energy: -248.225735
where:
bonds (distance) C4'-P energy: -40.282
bonds (distance) P-C4' energy: -58.919
flat angles C4'-P-C4' energy: -60.604
flat angles P-C4'-P energy: -40.102
tors. eta vs tors. theta energy: -48.319
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -860.551675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.551675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.346388 (E_RNA)
where:
Base-Base interactions energy: -588.621
where: short stacking energy: -248.106
Base-Backbone interact. energy: -0.436
local terms energy: -272.289235
where:
bonds (distance) C4'-P energy: -54.660
bonds (distance) P-C4' energy: -50.967
flat angles C4'-P-C4' energy: -55.723
flat angles P-C4'-P energy: -45.960
tors. eta vs tors. theta energy: -64.979
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -788.137024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.137024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.294512 (E_RNA)
where:
Base-Base interactions energy: -549.685
where: short stacking energy: -226.928
Base-Backbone interact. energy: 1.262
local terms energy: -243.871761
where:
bonds (distance) C4'-P energy: -40.544
bonds (distance) P-C4' energy: -55.258
flat angles C4'-P-C4' energy: -49.959
flat angles P-C4'-P energy: -42.560
tors. eta vs tors. theta energy: -55.551
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1256.637939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.637939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.196240 (E_RNA)
where:
Base-Base interactions energy: -877.396
where: short stacking energy: -354.119
Base-Backbone interact. energy: -0.869
local terms energy: -378.932102
where:
bonds (distance) C4'-P energy: -61.699
bonds (distance) P-C4' energy: -70.458
flat angles C4'-P-C4' energy: -77.856
flat angles P-C4'-P energy: -61.821
tors. eta vs tors. theta energy: -107.098
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1219.792743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.792743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.216680 (E_RNA)
where:
Base-Base interactions energy: -857.833
where: short stacking energy: -334.452
Base-Backbone interact. energy: 0.006
local terms energy: -362.389717
where:
bonds (distance) C4'-P energy: -65.578
bonds (distance) P-C4' energy: -69.681
flat angles C4'-P-C4' energy: -79.771
flat angles P-C4'-P energy: -55.341
tors. eta vs tors. theta energy: -92.019
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -1156.250890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.250890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.656203 (E_RNA)
where:
Base-Base interactions energy: -818.420
where: short stacking energy: -330.596
Base-Backbone interact. energy: -2.608
local terms energy: -335.627899
where:
bonds (distance) C4'-P energy: -60.454
bonds (distance) P-C4' energy: -60.461
flat angles C4'-P-C4' energy: -70.251
flat angles P-C4'-P energy: -49.987
tors. eta vs tors. theta energy: -94.476
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1149.400164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.400164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.315424 (E_RNA)
where:
Base-Base interactions energy: -802.771
where: short stacking energy: -319.451
Base-Backbone interact. energy: -1.056
local terms energy: -346.488835
where:
bonds (distance) C4'-P energy: -64.624
bonds (distance) P-C4' energy: -68.162
flat angles C4'-P-C4' energy: -68.681
flat angles P-C4'-P energy: -54.963
tors. eta vs tors. theta energy: -90.059
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -1050.055274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.055274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.537419 (E_RNA)
where:
Base-Base interactions energy: -708.029
where: short stacking energy: -298.732
Base-Backbone interact. energy: -0.760
local terms energy: -342.220501
where:
bonds (distance) C4'-P energy: -59.743
bonds (distance) P-C4' energy: -65.902
flat angles C4'-P-C4' energy: -83.001
flat angles P-C4'-P energy: -51.711
tors. eta vs tors. theta energy: -81.864
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -998.296653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.296653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.879502 (E_RNA)
where:
Base-Base interactions energy: -694.189
where: short stacking energy: -290.253
Base-Backbone interact. energy: -2.057
local terms energy: -305.633538
where:
bonds (distance) C4'-P energy: -51.156
bonds (distance) P-C4' energy: -51.979
flat angles C4'-P-C4' energy: -71.610
flat angles P-C4'-P energy: -51.445
tors. eta vs tors. theta energy: -79.443
Dist. restrs. and SS energy: 3.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -939.959635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.959635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.312258 (E_RNA)
where:
Base-Base interactions energy: -648.682
where: short stacking energy: -283.673
Base-Backbone interact. energy: 1.862
local terms energy: -296.492417
where:
bonds (distance) C4'-P energy: -64.984
bonds (distance) P-C4' energy: -52.502
flat angles C4'-P-C4' energy: -62.970
flat angles P-C4'-P energy: -41.389
tors. eta vs tors. theta energy: -74.648
Dist. restrs. and SS energy: 3.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -910.867184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.867184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.860847 (E_RNA)
where:
Base-Base interactions energy: -620.204
where: short stacking energy: -261.580
Base-Backbone interact. energy: -0.968
local terms energy: -292.689057
where:
bonds (distance) C4'-P energy: -63.012
bonds (distance) P-C4' energy: -63.927
flat angles C4'-P-C4' energy: -64.179
flat angles P-C4'-P energy: -44.722
tors. eta vs tors. theta energy: -56.850
Dist. restrs. and SS energy: 2.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -790.528496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.528496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.945223 (E_RNA)
where:
Base-Base interactions energy: -550.239
where: short stacking energy: -209.230
Base-Backbone interact. energy: 1.441
local terms energy: -248.147247
where:
bonds (distance) C4'-P energy: -50.845
bonds (distance) P-C4' energy: -59.933
flat angles C4'-P-C4' energy: -63.087
flat angles P-C4'-P energy: -32.873
tors. eta vs tors. theta energy: -41.409
Dist. restrs. and SS energy: 6.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -778.065346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.065346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.148321 (E_RNA)
where:
Base-Base interactions energy: -541.018
where: short stacking energy: -231.401
Base-Backbone interact. energy: 0.784
local terms energy: -241.914929
where:
bonds (distance) C4'-P energy: -53.303
bonds (distance) P-C4' energy: -49.527
flat angles C4'-P-C4' energy: -52.493
flat angles P-C4'-P energy: -44.937
tors. eta vs tors. theta energy: -41.654
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1264.661032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.661032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.604511 (E_RNA)
where:
Base-Base interactions energy: -906.234
where: short stacking energy: -370.547
Base-Backbone interact. energy: -0.209
local terms energy: -359.160945
where:
bonds (distance) C4'-P energy: -66.074
bonds (distance) P-C4' energy: -68.841
flat angles C4'-P-C4' energy: -67.253
flat angles P-C4'-P energy: -50.298
tors. eta vs tors. theta energy: -106.695
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1215.423564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.423564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.027132 (E_RNA)
where:
Base-Base interactions energy: -857.160
where: short stacking energy: -355.179
Base-Backbone interact. energy: -1.369
local terms energy: -357.498663
where:
bonds (distance) C4'-P energy: -73.246
bonds (distance) P-C4' energy: -57.826
flat angles C4'-P-C4' energy: -76.921
flat angles P-C4'-P energy: -57.706
tors. eta vs tors. theta energy: -91.799
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1172.921079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.921079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.183504 (E_RNA)
where:
Base-Base interactions energy: -810.307
where: short stacking energy: -336.198
Base-Backbone interact. energy: -1.713
local terms energy: -361.163450
where:
bonds (distance) C4'-P energy: -74.059
bonds (distance) P-C4' energy: -56.819
flat angles C4'-P-C4' energy: -75.228
flat angles P-C4'-P energy: -58.134
tors. eta vs tors. theta energy: -96.924
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1123.606830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.606830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.840681 (E_RNA)
where:
Base-Base interactions energy: -790.954
where: short stacking energy: -319.164
Base-Backbone interact. energy: -0.352
local terms energy: -332.534330
where:
bonds (distance) C4'-P energy: -63.150
bonds (distance) P-C4' energy: -62.001
flat angles C4'-P-C4' energy: -68.288
flat angles P-C4'-P energy: -50.361
tors. eta vs tors. theta energy: -88.734
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -1024.108077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.108077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.155781 (E_RNA)
where:
Base-Base interactions energy: -721.775
where: short stacking energy: -304.350
Base-Backbone interact. energy: -2.510
local terms energy: -302.871351
where:
bonds (distance) C4'-P energy: -54.303
bonds (distance) P-C4' energy: -64.143
flat angles C4'-P-C4' energy: -59.449
flat angles P-C4'-P energy: -46.868
tors. eta vs tors. theta energy: -78.109
Dist. restrs. and SS energy: 3.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -1012.399946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.399946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.894074 (E_RNA)
where:
Base-Base interactions energy: -692.947
where: short stacking energy: -296.925
Base-Backbone interact. energy: -2.946
local terms energy: -317.000634
where:
bonds (distance) C4'-P energy: -55.384
bonds (distance) P-C4' energy: -51.911
flat angles C4'-P-C4' energy: -76.526
flat angles P-C4'-P energy: -51.088
tors. eta vs tors. theta energy: -82.091
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -924.543064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.543064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.077245 (E_RNA)
where:
Base-Base interactions energy: -624.259
where: short stacking energy: -270.899
Base-Backbone interact. energy: -0.148
local terms energy: -301.671002
where:
bonds (distance) C4'-P energy: -57.136
bonds (distance) P-C4' energy: -67.116
flat angles C4'-P-C4' energy: -57.729
flat angles P-C4'-P energy: -38.963
tors. eta vs tors. theta energy: -80.727
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -899.004593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.004593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.430843 (E_RNA)
where:
Base-Base interactions energy: -609.818
where: short stacking energy: -260.408
Base-Backbone interact. energy: 5.549
local terms energy: -296.161394
where:
bonds (distance) C4'-P energy: -58.311
bonds (distance) P-C4' energy: -54.251
flat angles C4'-P-C4' energy: -63.703
flat angles P-C4'-P energy: -46.709
tors. eta vs tors. theta energy: -73.188
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: 9, replica: 3
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -810.990544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.990544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.690946 (E_RNA)
where:
Base-Base interactions energy: -574.191
where: short stacking energy: -221.881
Base-Backbone interact. energy: 0.436
local terms energy: -237.935525
where:
bonds (distance) C4'-P energy: -56.280
bonds (distance) P-C4' energy: -52.124
flat angles C4'-P-C4' energy: -57.508
flat angles P-C4'-P energy: -34.694
tors. eta vs tors. theta energy: -37.331
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -802.001433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.001433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.587120 (E_RNA)
where:
Base-Base interactions energy: -566.678
where: short stacking energy: -237.724
Base-Backbone interact. energy: 5.107
local terms energy: -245.015458
where:
bonds (distance) C4'-P energy: -48.453
bonds (distance) P-C4' energy: -61.941
flat angles C4'-P-C4' energy: -52.231
flat angles P-C4'-P energy: -33.613
tors. eta vs tors. theta energy: -48.777
Dist. restrs. and SS energy: 4.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1270.424145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.424145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.665481 (E_RNA)
where:
Base-Base interactions energy: -903.679
where: short stacking energy: -363.658
Base-Backbone interact. energy: -1.814
local terms energy: -368.172298
where:
bonds (distance) C4'-P energy: -63.748
bonds (distance) P-C4' energy: -62.942
flat angles C4'-P-C4' energy: -72.376
flat angles P-C4'-P energy: -60.457
tors. eta vs tors. theta energy: -108.649
Dist. restrs. and SS energy: 3.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1215.483825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.483825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.077297 (E_RNA)
where:
Base-Base interactions energy: -852.223
where: short stacking energy: -327.573
Base-Backbone interact. energy: -0.199
local terms energy: -363.655261
where:
bonds (distance) C4'-P energy: -61.336
bonds (distance) P-C4' energy: -66.995
flat angles C4'-P-C4' energy: -74.237
flat angles P-C4'-P energy: -61.577
tors. eta vs tors. theta energy: -99.511
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -1144.267858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.267858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.523132 (E_RNA)
where:
Base-Base interactions energy: -797.653
where: short stacking energy: -325.847
Base-Backbone interact. energy: 6.934
local terms energy: -353.804924
where:
bonds (distance) C4'-P energy: -62.294
bonds (distance) P-C4' energy: -71.014
flat angles C4'-P-C4' energy: -74.554
flat angles P-C4'-P energy: -47.700
tors. eta vs tors. theta energy: -98.242
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -1114.280521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.280521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.633760 (E_RNA)
where:
Base-Base interactions energy: -782.398
where: short stacking energy: -316.299
Base-Backbone interact. energy: -1.549
local terms energy: -330.686318
where:
bonds (distance) C4'-P energy: -63.253
bonds (distance) P-C4' energy: -65.856
flat angles C4'-P-C4' energy: -67.184
flat angles P-C4'-P energy: -44.094
tors. eta vs tors. theta energy: -90.300
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -1075.917068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.917068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.519310 (E_RNA)
where:
Base-Base interactions energy: -752.062
where: short stacking energy: -306.215
Base-Backbone interact. energy: -2.615
local terms energy: -321.842194
where:
bonds (distance) C4'-P energy: -66.019
bonds (distance) P-C4' energy: -59.595
flat angles C4'-P-C4' energy: -66.902
flat angles P-C4'-P energy: -51.693
tors. eta vs tors. theta energy: -77.634
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -974.989868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.989868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.231228 (E_RNA)
where:
Base-Base interactions energy: -691.564
where: short stacking energy: -290.041
Base-Backbone interact. energy: -0.597
local terms energy: -284.070315
where:
bonds (distance) C4'-P energy: -38.520
bonds (distance) P-C4' energy: -57.532
flat angles C4'-P-C4' energy: -66.030
flat angles P-C4'-P energy: -43.905
tors. eta vs tors. theta energy: -78.084
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -928.554070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.554070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.915606 (E_RNA)
where:
Base-Base interactions energy: -660.757
where: short stacking energy: -267.387
Base-Backbone interact. energy: -0.281
local terms energy: -267.877763
where:
bonds (distance) C4'-P energy: -50.615
bonds (distance) P-C4' energy: -54.414
flat angles C4'-P-C4' energy: -57.041
flat angles P-C4'-P energy: -40.623
tors. eta vs tors. theta energy: -65.185
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -919.137310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.137310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.934505 (E_RNA)
where:
Base-Base interactions energy: -635.809
where: short stacking energy: -259.310
Base-Backbone interact. energy: 1.912
local terms energy: -286.038009
where:
bonds (distance) C4'-P energy: -44.552
bonds (distance) P-C4' energy: -61.674
flat angles C4'-P-C4' energy: -64.002
flat angles P-C4'-P energy: -50.299
tors. eta vs tors. theta energy: -65.511
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -826.547459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.547459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.002310 (E_RNA)
where:
Base-Base interactions energy: -565.683
where: short stacking energy: -212.370
Base-Backbone interact. energy: -2.852
local terms energy: -260.466867
where:
bonds (distance) C4'-P energy: -49.722
bonds (distance) P-C4' energy: -62.715
flat angles C4'-P-C4' energy: -60.511
flat angles P-C4'-P energy: -41.356
tors. eta vs tors. theta energy: -46.162
Dist. restrs. and SS energy: 2.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -797.594293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.594293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.770427 (E_RNA)
where:
Base-Base interactions energy: -564.206
where: short stacking energy: -243.612
Base-Backbone interact. energy: -0.544
local terms energy: -235.020057
where:
bonds (distance) C4'-P energy: -53.617
bonds (distance) P-C4' energy: -45.945
flat angles C4'-P-C4' energy: -61.370
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -50.280
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: 1, replica: 7
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1250.779685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.779685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.874767 (E_RNA)
where:
Base-Base interactions energy: -877.537
where: short stacking energy: -348.592
Base-Backbone interact. energy: -1.796
local terms energy: -374.542510
where:
bonds (distance) C4'-P energy: -68.454
bonds (distance) P-C4' energy: -69.180
flat angles C4'-P-C4' energy: -78.725
flat angles P-C4'-P energy: -53.482
tors. eta vs tors. theta energy: -104.701
Dist. restrs. and SS energy: 3.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1208.531804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.531804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.257873 (E_RNA)
where:
Base-Base interactions energy: -872.294
where: short stacking energy: -346.136
Base-Backbone interact. energy: -2.042
local terms energy: -334.921964
where:
bonds (distance) C4'-P energy: -62.485
bonds (distance) P-C4' energy: -61.901
flat angles C4'-P-C4' energy: -66.470
flat angles P-C4'-P energy: -50.834
tors. eta vs tors. theta energy: -93.232
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -1142.603557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.603557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.395628 (E_RNA)
where:
Base-Base interactions energy: -822.289
where: short stacking energy: -332.838
Base-Backbone interact. energy: 1.369
local terms energy: -322.476161
where:
bonds (distance) C4'-P energy: -56.934
bonds (distance) P-C4' energy: -59.993
flat angles C4'-P-C4' energy: -71.506
flat angles P-C4'-P energy: -49.207
tors. eta vs tors. theta energy: -84.836
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -1158.733669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.733669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.239148 (E_RNA)
where:
Base-Base interactions energy: -806.883
where: short stacking energy: -330.668
Base-Backbone interact. energy: 0.004
local terms energy: -352.359944
where:
bonds (distance) C4'-P energy: -48.734
bonds (distance) P-C4' energy: -65.733
flat angles C4'-P-C4' energy: -80.161
flat angles P-C4'-P energy: -59.506
tors. eta vs tors. theta energy: -98.226
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1065.088174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.088174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.491368 (E_RNA)
where:
Base-Base interactions energy: -736.747
where: short stacking energy: -301.196
Base-Backbone interact. energy: 1.800
local terms energy: -330.544038
where:
bonds (distance) C4'-P energy: -69.468
bonds (distance) P-C4' energy: -73.157
flat angles C4'-P-C4' energy: -57.127
flat angles P-C4'-P energy: -47.113
tors. eta vs tors. theta energy: -83.679
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -961.793097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.793097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.423703 (E_RNA)
where:
Base-Base interactions energy: -663.830
where: short stacking energy: -291.847
Base-Backbone interact. energy: 0.326
local terms energy: -298.919695
where:
bonds (distance) C4'-P energy: -64.591
bonds (distance) P-C4' energy: -54.232
flat angles C4'-P-C4' energy: -70.484
flat angles P-C4'-P energy: -41.112
tors. eta vs tors. theta energy: -68.501
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -960.404926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.404926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.458290 (E_RNA)
where:
Base-Base interactions energy: -673.344
where: short stacking energy: -275.848
Base-Backbone interact. energy: -1.225
local terms energy: -286.890066
where:
bonds (distance) C4'-P energy: -52.271
bonds (distance) P-C4' energy: -55.724
flat angles C4'-P-C4' energy: -60.595
flat angles P-C4'-P energy: -47.209
tors. eta vs tors. theta energy: -71.091
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -909.854882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.854882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.580218 (E_RNA)
where:
Base-Base interactions energy: -626.982
where: short stacking energy: -256.445
Base-Backbone interact. energy: -0.742
local terms energy: -282.856208
where:
bonds (distance) C4'-P energy: -48.771
bonds (distance) P-C4' energy: -77.301
flat angles C4'-P-C4' energy: -51.324
flat angles P-C4'-P energy: -41.648
tors. eta vs tors. theta energy: -63.812
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -816.767934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.767934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.320123 (E_RNA)
where:
Base-Base interactions energy: -584.633
where: short stacking energy: -239.924
Base-Backbone interact. energy: 0.490
local terms energy: -234.177458
where:
bonds (distance) C4'-P energy: -41.907
bonds (distance) P-C4' energy: -47.059
flat angles C4'-P-C4' energy: -52.920
flat angles P-C4'-P energy: -46.605
tors. eta vs tors. theta energy: -45.687
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -797.546673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.546673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.267909 (E_RNA)
where:
Base-Base interactions energy: -561.054
where: short stacking energy: -220.943
Base-Backbone interact. energy: 6.837
local terms energy: -246.051149
where:
bonds (distance) C4'-P energy: -47.219
bonds (distance) P-C4' energy: -48.902
flat angles C4'-P-C4' energy: -64.834
flat angles P-C4'-P energy: -42.730
tors. eta vs tors. theta energy: -42.367
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: 1, replica: 7
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1251.633563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.633563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.436796 (E_RNA)
where:
Base-Base interactions energy: -876.253
where: short stacking energy: -355.241
Base-Backbone interact. energy: -1.112
local terms energy: -375.071518
where:
bonds (distance) C4'-P energy: -64.384
bonds (distance) P-C4' energy: -69.085
flat angles C4'-P-C4' energy: -83.431
flat angles P-C4'-P energy: -50.001
tors. eta vs tors. theta energy: -108.170
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1181.450694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.450694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.373244 (E_RNA)
where:
Base-Base interactions energy: -823.862
where: short stacking energy: -341.141
Base-Backbone interact. energy: 0.011
local terms energy: -358.523166
where:
bonds (distance) C4'-P energy: -65.130
bonds (distance) P-C4' energy: -67.014
flat angles C4'-P-C4' energy: -75.483
flat angles P-C4'-P energy: -56.753
tors. eta vs tors. theta energy: -94.144
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -1180.315782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.315782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.101550 (E_RNA)
where:
Base-Base interactions energy: -838.676
where: short stacking energy: -335.234
Base-Backbone interact. energy: 0.280
local terms energy: -342.705868
where:
bonds (distance) C4'-P energy: -61.907
bonds (distance) P-C4' energy: -69.272
flat angles C4'-P-C4' energy: -71.506
flat angles P-C4'-P energy: -49.711
tors. eta vs tors. theta energy: -90.310
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -1135.733402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.733402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.063972 (E_RNA)
where:
Base-Base interactions energy: -791.117
where: short stacking energy: -329.075
Base-Backbone interact. energy: 0.582
local terms energy: -345.529022
where:
bonds (distance) C4'-P energy: -70.725
bonds (distance) P-C4' energy: -61.356
flat angles C4'-P-C4' energy: -74.041
flat angles P-C4'-P energy: -48.528
tors. eta vs tors. theta energy: -90.879
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -1049.827086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.827086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.473308 (E_RNA)
where:
Base-Base interactions energy: -743.608
where: short stacking energy: -314.652
Base-Backbone interact. energy: -0.562
local terms energy: -306.303310
where:
bonds (distance) C4'-P energy: -60.659
bonds (distance) P-C4' energy: -52.240
flat angles C4'-P-C4' energy: -63.076
flat angles P-C4'-P energy: -51.569
tors. eta vs tors. theta energy: -78.760
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -977.044279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.044279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.532096 (E_RNA)
where:
Base-Base interactions energy: -670.925
where: short stacking energy: -273.745
Base-Backbone interact. energy: -1.537
local terms energy: -305.070541
where:
bonds (distance) C4'-P energy: -60.671
bonds (distance) P-C4' energy: -70.030
flat angles C4'-P-C4' energy: -62.131
flat angles P-C4'-P energy: -46.910
tors. eta vs tors. theta energy: -65.328
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -943.623437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.623437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.156164 (E_RNA)
where:
Base-Base interactions energy: -646.035
where: short stacking energy: -268.553
Base-Backbone interact. energy: -0.145
local terms energy: -298.976553
where:
bonds (distance) C4'-P energy: -46.895
bonds (distance) P-C4' energy: -75.022
flat angles C4'-P-C4' energy: -70.752
flat angles P-C4'-P energy: -44.738
tors. eta vs tors. theta energy: -61.568
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: 8, replica: 6
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -932.291888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.291888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.148230 (E_RNA)
where:
Base-Base interactions energy: -636.715
where: short stacking energy: -274.804
Base-Backbone interact. energy: 0.573
local terms energy: -297.006795
where:
bonds (distance) C4'-P energy: -68.663
bonds (distance) P-C4' energy: -55.022
flat angles C4'-P-C4' energy: -56.696
flat angles P-C4'-P energy: -43.029
tors. eta vs tors. theta energy: -73.596
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -814.555160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.555160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.579632 (E_RNA)
where:
Base-Base interactions energy: -555.907
where: short stacking energy: -225.494
Base-Backbone interact. energy: -0.808
local terms energy: -259.864813
where:
bonds (distance) C4'-P energy: -50.713
bonds (distance) P-C4' energy: -55.134
flat angles C4'-P-C4' energy: -61.417
flat angles P-C4'-P energy: -42.083
tors. eta vs tors. theta energy: -50.518
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: 10, replica: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -812.642046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.819326 (E_RNA)
where:
Base-Base interactions energy: -582.265
where: short stacking energy: -228.027
Base-Backbone interact. energy: -1.056
local terms energy: -230.497476
where:
bonds (distance) C4'-P energy: -44.426
bonds (distance) P-C4' energy: -60.141
flat angles C4'-P-C4' energy: -48.275
flat angles P-C4'-P energy: -23.305
tors. eta vs tors. theta energy: -54.351
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: 1, replica: 7
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1270.897032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.897032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.079373 (E_RNA)
where:
Base-Base interactions energy: -932.404
where: short stacking energy: -358.841
Base-Backbone interact. energy: -0.269
local terms energy: -339.406844
where:
bonds (distance) C4'-P energy: -52.602
bonds (distance) P-C4' energy: -62.382
flat angles C4'-P-C4' energy: -74.421
flat angles P-C4'-P energy: -47.904
tors. eta vs tors. theta energy: -102.098
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: 4
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1190.964148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.964148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.579572 (E_RNA)
where:
Base-Base interactions energy: -844.978
where: short stacking energy: -342.022
Base-Backbone interact. energy: 3.359
local terms energy: -349.960855
where:
bonds (distance) C4'-P energy: -60.821
bonds (distance) P-C4' energy: -71.577
flat angles C4'-P-C4' energy: -76.237
flat angles P-C4'-P energy: -46.804
tors. eta vs tors. theta energy: -94.522
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1180.435774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.435774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.062989 (E_RNA)
where:
Base-Base interactions energy: -853.628
where: short stacking energy: -348.099
Base-Backbone interact. energy: 5.445
local terms energy: -332.880526
where:
bonds (distance) C4'-P energy: -56.530
bonds (distance) P-C4' energy: -59.090
flat angles C4'-P-C4' energy: -72.587
flat angles P-C4'-P energy: -53.156
tors. eta vs tors. theta energy: -91.517
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1128.245120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.245120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.684048 (E_RNA)
where:
Base-Base interactions energy: -799.656
where: short stacking energy: -333.802
Base-Backbone interact. energy: 3.640
local terms energy: -332.667789
where:
bonds (distance) C4'-P energy: -59.068
bonds (distance) P-C4' energy: -61.920
flat angles C4'-P-C4' energy: -75.420
flat angles P-C4'-P energy: -44.501
tors. eta vs tors. theta energy: -91.758
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -1094.112897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.112897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.806023 (E_RNA)
where:
Base-Base interactions energy: -753.984
where: short stacking energy: -314.881
Base-Backbone interact. energy: -1.090
local terms energy: -339.732494
where:
bonds (distance) C4'-P energy: -69.215
bonds (distance) P-C4' energy: -62.536
flat angles C4'-P-C4' energy: -74.468
flat angles P-C4'-P energy: -49.055
tors. eta vs tors. theta energy: -84.458
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -977.690780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.690780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.177229 (E_RNA)
where:
Base-Base interactions energy: -687.016
where: short stacking energy: -270.489
Base-Backbone interact. energy: -1.188
local terms energy: -290.522179
where:
bonds (distance) C4'-P energy: -56.925
bonds (distance) P-C4' energy: -54.578
flat angles C4'-P-C4' energy: -69.237
flat angles P-C4'-P energy: -41.005
tors. eta vs tors. theta energy: -68.778
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -964.832486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.832486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.699973 (E_RNA)
where:
Base-Base interactions energy: -665.566
where: short stacking energy: -286.155
Base-Backbone interact. energy: -0.366
local terms energy: -299.767782
where:
bonds (distance) C4'-P energy: -54.782
bonds (distance) P-C4' energy: -51.407
flat angles C4'-P-C4' energy: -71.718
flat angles P-C4'-P energy: -47.100
tors. eta vs tors. theta energy: -74.760
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -918.879026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.879026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.704895 (E_RNA)
where:
Base-Base interactions energy: -641.691
where: short stacking energy: -280.060
Base-Backbone interact. energy: -0.308
local terms energy: -278.705088
where:
bonds (distance) C4'-P energy: -40.315
bonds (distance) P-C4' energy: -65.986
flat angles C4'-P-C4' energy: -63.187
flat angles P-C4'-P energy: -31.683
tors. eta vs tors. theta energy: -77.534
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -842.143636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.143636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.220336 (E_RNA)
where:
Base-Base interactions energy: -588.793
where: short stacking energy: -223.671
Base-Backbone interact. energy: 1.304
local terms energy: -259.147246
where:
bonds (distance) C4'-P energy: -53.906
bonds (distance) P-C4' energy: -56.133
flat angles C4'-P-C4' energy: -63.826
flat angles P-C4'-P energy: -41.370
tors. eta vs tors. theta energy: -43.912
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -813.891928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.891928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.690969 (E_RNA)
where:
Base-Base interactions energy: -550.798
where: short stacking energy: -219.932
Base-Backbone interact. energy: 2.261
local terms energy: -268.153920
where:
bonds (distance) C4'-P energy: -53.922
bonds (distance) P-C4' energy: -64.933
flat angles C4'-P-C4' energy: -58.995
flat angles P-C4'-P energy: -35.043
tors. eta vs tors. theta energy: -55.261
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: 1, replica: 7
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1257.656281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.656281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.364881 (E_RNA)
where:
Base-Base interactions energy: -880.049
where: short stacking energy: -342.541
Base-Backbone interact. energy: 1.403
local terms energy: -379.719599
where:
bonds (distance) C4'-P energy: -72.436
bonds (distance) P-C4' energy: -74.445
flat angles C4'-P-C4' energy: -81.685
flat angles P-C4'-P energy: -45.670
tors. eta vs tors. theta energy: -105.484
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1196.918479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.918479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.392524 (E_RNA)
where:
Base-Base interactions energy: -839.412
where: short stacking energy: -347.223
Base-Backbone interact. energy: 4.771
local terms energy: -362.750946
where:
bonds (distance) C4'-P energy: -71.393
bonds (distance) P-C4' energy: -68.457
flat angles C4'-P-C4' energy: -78.300
flat angles P-C4'-P energy: -47.199
tors. eta vs tors. theta energy: -97.400
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1194.666243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.666243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.128047 (E_RNA)
where:
Base-Base interactions energy: -845.269
where: short stacking energy: -356.805
Base-Backbone interact. energy: 6.769
local terms energy: -357.628492
where:
bonds (distance) C4'-P energy: -61.539
bonds (distance) P-C4' energy: -66.767
flat angles C4'-P-C4' energy: -78.877
flat angles P-C4'-P energy: -54.224
tors. eta vs tors. theta energy: -96.223
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: 4, replica: 10
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1141.984891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.984891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.692471 (E_RNA)
where:
Base-Base interactions energy: -788.236
where: short stacking energy: -326.346
Base-Backbone interact. energy: -2.493
local terms energy: -351.963713
where:
bonds (distance) C4'-P energy: -68.137
bonds (distance) P-C4' energy: -66.140
flat angles C4'-P-C4' energy: -76.472
flat angles P-C4'-P energy: -51.763
tors. eta vs tors. theta energy: -89.451
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -1075.402199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.402199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.036667 (E_RNA)
where:
Base-Base interactions energy: -752.199
where: short stacking energy: -316.124
Base-Backbone interact. energy: -0.025
local terms energy: -323.812424
where:
bonds (distance) C4'-P energy: -55.467
bonds (distance) P-C4' energy: -59.446
flat angles C4'-P-C4' energy: -69.853
flat angles P-C4'-P energy: -47.731
tors. eta vs tors. theta energy: -91.315
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -964.253161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.253161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.972300 (E_RNA)
where:
Base-Base interactions energy: -653.655
where: short stacking energy: -292.107
Base-Backbone interact. energy: 1.578
local terms energy: -312.895698
where:
bonds (distance) C4'-P energy: -60.294
bonds (distance) P-C4' energy: -56.856
flat angles C4'-P-C4' energy: -64.495
flat angles P-C4'-P energy: -52.177
tors. eta vs tors. theta energy: -79.075
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -968.006478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.006478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.565228 (E_RNA)
where:
Base-Base interactions energy: -667.978
where: short stacking energy: -262.161
Base-Backbone interact. energy: -1.386
local terms energy: -299.635911
where:
bonds (distance) C4'-P energy: -64.784
bonds (distance) P-C4' energy: -59.784
flat angles C4'-P-C4' energy: -69.758
flat angles P-C4'-P energy: -37.473
tors. eta vs tors. theta energy: -67.836
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -900.985979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.985979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.826011 (E_RNA)
where:
Base-Base interactions energy: -633.403
where: short stacking energy: -271.514
Base-Backbone interact. energy: -1.712
local terms energy: -266.711315
where:
bonds (distance) C4'-P energy: -53.021
bonds (distance) P-C4' energy: -55.566
flat angles C4'-P-C4' energy: -49.405
flat angles P-C4'-P energy: -39.053
tors. eta vs tors. theta energy: -69.667
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -833.887583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.887583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.830119 (E_RNA)
where:
Base-Base interactions energy: -575.426
where: short stacking energy: -253.284
Base-Backbone interact. energy: -1.901
local terms energy: -258.503802
where:
bonds (distance) C4'-P energy: -45.484
bonds (distance) P-C4' energy: -62.389
flat angles C4'-P-C4' energy: -65.829
flat angles P-C4'-P energy: -29.770
tors. eta vs tors. theta energy: -55.031
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: 10, replica: 5
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -809.455171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.455171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.580870 (E_RNA)
where:
Base-Base interactions energy: -552.101
where: short stacking energy: -222.276
Base-Backbone interact. energy: 0.358
local terms energy: -260.837263
where:
bonds (distance) C4'-P energy: -51.780
bonds (distance) P-C4' energy: -61.224
flat angles C4'-P-C4' energy: -61.411
flat angles P-C4'-P energy: -42.060
tors. eta vs tors. theta energy: -44.364
Dist. restrs. and SS energy: 3.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
out arg RESULTS//1/HIV85-siRNA21-e30d845d_01
DONE
DONE
==================================
temp. level: 1, replica: 7
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1258.988348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.988348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.627766 (E_RNA)
where:
Base-Base interactions energy: -891.311
where: short stacking energy: -363.310
Base-Backbone interact. energy: 4.486
local terms energy: -372.803597
where:
bonds (distance) C4'-P energy: -65.290
bonds (distance) P-C4' energy: -67.907
flat angles C4'-P-C4' energy: -86.492
flat angles P-C4'-P energy: -47.972
tors. eta vs tors. theta energy: -105.143
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1184.842872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.842872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.202479 (E_RNA)
where:
Base-Base interactions energy: -830.843
where: short stacking energy: -344.998
Base-Backbone interact. energy: 1.648
local terms energy: -356.007538
where:
bonds (distance) C4'-P energy: -64.876
bonds (distance) P-C4' energy: -60.456
flat angles C4'-P-C4' energy: -82.455
flat angles P-C4'-P energy: -56.400
tors. eta vs tors. theta energy: -91.821
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1203.177347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.177347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.639450 (E_RNA)
where:
Base-Base interactions energy: -842.009
where: short stacking energy: -353.800
Base-Backbone interact. energy: -0.179
local terms energy: -361.450950
where:
bonds (distance) C4'-P energy: -67.238
bonds (distance) P-C4' energy: -66.270
flat angles C4'-P-C4' energy: -75.390
flat angles P-C4'-P energy: -47.159
tors. eta vs tors. theta energy: -105.394
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -1173.486348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.486348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.058495 (E_RNA)
where:
Base-Base interactions energy: -814.365
where: short stacking energy: -340.956
Base-Backbone interact. energy: 3.363
local terms energy: -363.056277
where:
bonds (distance) C4'-P energy: -60.393
bonds (distance) P-C4' energy: -70.549
flat angles C4'-P-C4' energy: -84.597
flat angles P-C4'-P energy: -44.114
tors. eta vs tors. theta energy: -103.404
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -1043.723828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.723828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.110141 (E_RNA)
where:
Base-Base interactions energy: -731.383
where: short stacking energy: -301.358
Base-Backbone interact. energy: -1.205
local terms energy: -311.521958
where:
bonds (distance) C4'-P energy: -62.388
bonds (distance) P-C4' energy: -42.858
flat angles C4'-P-C4' energy: -66.578
flat angles P-C4'-P energy: -54.925
tors. eta vs tors. theta energy: -84.772
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -973.810996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.810996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.124716 (E_RNA)
where:
Base-Base interactions energy: -686.613
where: short stacking energy: -297.300
Base-Backbone interact. energy: -0.117
local terms energy: -287.395124
where:
bonds (distance) C4'-P energy: -53.479
bonds (distance) P-C4' energy: -53.088
flat angles C4'-P-C4' energy: -65.222
flat angles P-C4'-P energy: -44.164
tors. eta vs tors. theta energy: -71.442
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -926.236106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.236106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.300879 (E_RNA)
where:
Base-Base interactions energy: -643.213
where: short stacking energy: -269.529
Base-Backbone interact. energy: -1.532
local terms energy: -283.953765
where:
bonds (distance) C4'-P energy: -69.334
bonds (distance) P-C4' energy: -47.827
flat angles C4'-P-C4' energy: -60.179
flat angles P-C4'-P energy: -35.834
tors. eta vs tors. theta energy: -70.779
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -916.675716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.675716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.620257 (E_RNA)
where:
Base-Base interactions energy: -622.610
where: short stacking energy: -259.056
Base-Backbone interact. energy: -0.637
local terms energy: -294.373694
where:
bonds (distance) C4'-P energy: -64.501
bonds (distance) P-C4' energy: -66.503
flat angles C4'-P-C4' energy: -62.818
flat angles P-C4'-P energy: -35.196
tors. eta vs tors. theta energy: -65.356
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -811.620933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.620933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.380122 (E_RNA)
where:
Base-Base interactions energy: -543.418
where: short stacking energy: -210.556
Base-Backbone interact. energy: 2.513
local terms energy: -274.475231
where:
bonds (distance) C4'-P energy: -61.997
bonds (distance) P-C4' energy: -59.272
flat angles C4'-P-C4' energy: -69.800
flat angles P-C4'-P energy: -33.564
tors. eta vs tors. theta energy: -49.843
Dist. restrs. and SS energy: 3.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -802.942375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.942375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.605267 (E_RNA)
where:
Base-Base interactions energy: -557.619
where: short stacking energy: -237.060
Base-Backbone interact. energy: 6.942
local terms energy: -257.928138
where:
bonds (distance) C4'-P energy: -61.129
bonds (distance) P-C4' energy: -69.437
flat angles C4'-P-C4' energy: -48.496
flat angles P-C4'-P energy: -27.130
tors. eta vs tors. theta energy: -51.736
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)