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/WNV85-siRNA1921-4680d9dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA1921-4680d9dc/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_
curr_seq: _AAGAACACGACCAUAAGGCCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC
chainId: B, chainSeq: AAGAACACGACCAUAAGGCCC
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: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 37, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 36, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 35, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 34, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 33, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 32, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 31, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 30, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 29, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 28, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 27, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 26, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 25, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 24, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 23, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 22, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 21, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 20, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 19, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 18, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, 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/WNV85-siRNA1921-4680d9dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA1921-4680d9dc/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_
curr_seq: _AAGAACACGACCAUAAGGCCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC
chainId: B, chainSeq: AAGAACACGACCAUAAGGCCC
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: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 37, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 36, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 35, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 34, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 33, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 32, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 31, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 30, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 29, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 28, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 27, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 26, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 25, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 24, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 23, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 22, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 21, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 20, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 19, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 18, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, 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/WNV85-siRNA1921-4680d9dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA1921-4680d9dc/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_
curr_seq: _AAGAACACGACCAUAAGGCCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC
chainId: B, chainSeq: AAGAACACGACCAUAAGGCCC
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: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 37, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 36, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 35, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 34, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 33, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 32, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 31, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 30, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 29, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 28, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 27, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 26, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 25, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 24, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 23, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 22, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 21, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 20, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 19, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 18, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, 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/WNV85-siRNA1921-4680d9dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA1921-4680d9dc/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_
curr_seq: _AAGAACACGACCAUAAGGCCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC
chainId: B, chainSeq: AAGAACACGACCAUAAGGCCC
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: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 37, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 36, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 35, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 34, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 33, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 32, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 31, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 30, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 29, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 28, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 27, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 26, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 25, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 24, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 23, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 22, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 21, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 20, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 19, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 18, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, 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/WNV85-siRNA1921-4680d9dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA1921-4680d9dc/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_
curr_seq: _AAGAACACGACCAUAAGGCCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC
chainId: B, chainSeq: AAGAACACGACCAUAAGGCCC
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: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 37, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 36, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 35, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 34, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 33, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 32, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 31, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 30, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 29, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 28, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 27, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 26, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 25, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 24, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 23, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 22, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 21, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 20, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 19, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 18, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, 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/WNV85-siRNA1921-4680d9dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA1921-4680d9dc/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_
curr_seq: _AAGAACACGACCAUAAGGCCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC
chainId: B, chainSeq: AAGAACACGACCAUAAGGCCC
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: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 37, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 36, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 35, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 34, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 33, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 32, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 31, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 30, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 29, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 28, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 27, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 26, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 25, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 24, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 23, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 22, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 21, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 20, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 19, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 18, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, 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/WNV85-siRNA1921-4680d9dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA1921-4680d9dc/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_
curr_seq: _AAGAACACGACCAUAAGGCCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC
chainId: B, chainSeq: AAGAACACGACCAUAAGGCCC
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: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 37, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 36, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 35, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 34, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 33, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 32, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 31, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 30, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 29, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 28, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 27, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 26, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 25, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 24, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 23, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 22, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 21, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 20, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 19, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 18, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, 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/WNV85-siRNA1921-4680d9dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA1921-4680d9dc/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_
curr_seq: _AAGAACACGACCAUAAGGCCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC
chainId: B, chainSeq: AAGAACACGACCAUAAGGCCC
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: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 37, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 36, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 35, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 34, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 33, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 32, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 31, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 30, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 29, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 28, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 27, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 26, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 25, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 24, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 23, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 22, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 21, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 20, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 19, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 18, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, 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/WNV85-siRNA1921-4680d9dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA1921-4680d9dc/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_
curr_seq: _AAGAACACGACCAUAAGGCCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC
chainId: B, chainSeq: AAGAACACGACCAUAAGGCCC
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: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 37, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 36, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 35, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 34, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 33, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 32, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 31, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 30, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 29, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 28, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 27, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 26, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 25, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 24, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 23, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 22, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 21, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 20, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 19, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 18, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, 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/WNV85-siRNA1921-4680d9dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA1921-4680d9dc/inputs/seq.fa: 2
curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_
curr_seq: _AAGAACACGACCAUAAGGCCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC
chainId: B, chainSeq: AAGAACACGACCAUAAGGCCC
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: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 37, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 36, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 35, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 34, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 33, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 32, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 31, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 30, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 29, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 28, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 27, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 26, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 25, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 24, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 23, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 22, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 21, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 20, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 19, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 18, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, 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: 3182.786079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3182.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.277804 (E_RNA)
where:
Base-Base interactions energy: -18.046
where: short stacking energy: -18.046
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: 3614.064 (S_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: 3182.786079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3182.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.277804 (E_RNA)
where:
Base-Base interactions energy: -18.046
where: short stacking energy: -18.046
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: 3614.064 (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: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 3182.786079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3182.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.277804 (E_RNA)
where:
Base-Base interactions energy: -18.046
where: short stacking energy: -18.046
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: 3614.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 3182.786079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3182.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.277804 (E_RNA)
where:
Base-Base interactions energy: -18.046
where: short stacking energy: -18.046
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: 3614.064 (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: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 3182.786079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3182.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.277804 (E_RNA)
where:
Base-Base interactions energy: -18.046
where: short stacking energy: -18.046
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: 3614.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 3182.786079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3182.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.277804 (E_RNA)
where:
Base-Base interactions energy: -18.046
where: short stacking energy: -18.046
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: 3614.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 3182.786079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3182.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.277804 (E_RNA)
where:
Base-Base interactions energy: -18.046
where: short stacking energy: -18.046
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: 3614.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 3182.786079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3182.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.277804 (E_RNA)
where:
Base-Base interactions energy: -18.046
where: short stacking energy: -18.046
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: 3614.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 3182.786079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3182.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.277804 (E_RNA)
where:
Base-Base interactions energy: -18.046
where: short stacking energy: -18.046
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: 3614.064 (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: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 3182.786079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3182.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.277804 (E_RNA)
where:
Base-Base interactions energy: -18.046
where: short stacking energy: -18.046
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: 3614.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -877.215383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.215383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.704377 (E_RNA)
where:
Base-Base interactions energy: -612.146
where: short stacking energy: -240.320
Base-Backbone interact. energy: -0.549
local terms energy: -284.009907
where:
bonds (distance) C4'-P energy: -63.148
bonds (distance) P-C4' energy: -65.665
flat angles C4'-P-C4' energy: -65.119
flat angles P-C4'-P energy: -38.670
tors. eta vs tors. theta energy: -51.408
Dist. restrs. and SS energy: 19.489 (S_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: -757.201891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.201891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.465621 (E_RNA)
where:
Base-Base interactions energy: -520.399
where: short stacking energy: -214.979
Base-Backbone interact. energy: 1.816
local terms energy: -264.883191
where:
bonds (distance) C4'-P energy: -66.929
bonds (distance) P-C4' energy: -65.789
flat angles C4'-P-C4' energy: -59.450
flat angles P-C4'-P energy: -24.238
tors. eta vs tors. theta energy: -48.477
Dist. restrs. and SS energy: 26.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -847.614084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.614084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.010889 (E_RNA)
where:
Base-Base interactions energy: -584.536
where: short stacking energy: -250.897
Base-Backbone interact. energy: -1.032
local terms energy: -286.442198
where:
bonds (distance) C4'-P energy: -62.549
bonds (distance) P-C4' energy: -63.615
flat angles C4'-P-C4' energy: -56.917
flat angles P-C4'-P energy: -43.123
tors. eta vs tors. theta energy: -60.238
Dist. restrs. and SS energy: 24.397 (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: 2
Temperature: 1.050000
Total energy: -783.444726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.444726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.699940 (E_RNA)
where:
Base-Base interactions energy: -521.603
where: short stacking energy: -216.923
Base-Backbone interact. energy: 0.943
local terms energy: -280.605202
where:
bonds (distance) C4'-P energy: -64.519
bonds (distance) P-C4' energy: -58.427
flat angles C4'-P-C4' energy: -69.977
flat angles P-C4'-P energy: -36.432
tors. eta vs tors. theta energy: -51.250
Dist. restrs. and SS energy: 17.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -753.527735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.527735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.576698 (E_RNA)
where:
Base-Base interactions energy: -502.605
where: short stacking energy: -203.087
Base-Backbone interact. energy: 1.063
local terms energy: -279.034610
where:
bonds (distance) C4'-P energy: -59.505
bonds (distance) P-C4' energy: -73.579
flat angles C4'-P-C4' energy: -65.697
flat angles P-C4'-P energy: -33.606
tors. eta vs tors. theta energy: -46.648
Dist. restrs. and SS energy: 27.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -670.102866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.102866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.547741 (E_RNA)
where:
Base-Base interactions energy: -434.920
where: short stacking energy: -196.082
Base-Backbone interact. energy: 0.053
local terms energy: -260.680396
where:
bonds (distance) C4'-P energy: -54.615
bonds (distance) P-C4' energy: -58.974
flat angles C4'-P-C4' energy: -68.607
flat angles P-C4'-P energy: -29.041
tors. eta vs tors. theta energy: -49.443
Dist. restrs. and SS energy: 25.445 (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: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -652.280834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.280834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.611406 (E_RNA)
where:
Base-Base interactions energy: -443.438
where: short stacking energy: -169.518
Base-Backbone interact. energy: -1.725
local terms energy: -237.448549
where:
bonds (distance) C4'-P energy: -56.514
bonds (distance) P-C4' energy: -47.187
flat angles C4'-P-C4' energy: -65.632
flat angles P-C4'-P energy: -28.871
tors. eta vs tors. theta energy: -39.244
Dist. restrs. and SS energy: 30.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -719.805616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.805616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.547207 (E_RNA)
where:
Base-Base interactions energy: -506.414
where: short stacking energy: -188.217
Base-Backbone interact. energy: 0.260
local terms energy: -234.392679
where:
bonds (distance) C4'-P energy: -51.571
bonds (distance) P-C4' energy: -72.093
flat angles C4'-P-C4' energy: -49.330
flat angles P-C4'-P energy: -26.419
tors. eta vs tors. theta energy: -34.979
Dist. restrs. and SS energy: 20.742 (S_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: -556.429195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.429195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.567990 (E_RNA)
where:
Base-Base interactions energy: -398.715
where: short stacking energy: -176.968
Base-Backbone interact. energy: -1.228
local terms energy: -199.625315
where:
bonds (distance) C4'-P energy: -37.401
bonds (distance) P-C4' energy: -53.282
flat angles C4'-P-C4' energy: -51.256
flat angles P-C4'-P energy: -31.741
tors. eta vs tors. theta energy: -25.946
Dist. restrs. and SS energy: 43.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -514.339405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.339405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.610441 (E_RNA)
where:
Base-Base interactions energy: -345.030
where: short stacking energy: -119.452
Base-Backbone interact. energy: -1.113
local terms energy: -204.468314
where:
bonds (distance) C4'-P energy: -36.525
bonds (distance) P-C4' energy: -62.220
flat angles C4'-P-C4' energy: -35.446
flat angles P-C4'-P energy: -38.155
tors. eta vs tors. theta energy: -32.122
Dist. restrs. and SS energy: 36.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -971.602920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.602920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.213558 (E_RNA)
where:
Base-Base interactions energy: -685.646
where: short stacking energy: -281.572
Base-Backbone interact. energy: -0.562
local terms energy: -301.005188
where:
bonds (distance) C4'-P energy: -68.506
bonds (distance) P-C4' energy: -60.400
flat angles C4'-P-C4' energy: -66.984
flat angles P-C4'-P energy: -45.124
tors. eta vs tors. theta energy: -59.991
Dist. restrs. and SS energy: 15.611 (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: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -945.438297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.438297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.015673 (E_RNA)
where:
Base-Base interactions energy: -651.694
where: short stacking energy: -249.568
Base-Backbone interact. energy: 0.500
local terms energy: -308.821814
where:
bonds (distance) C4'-P energy: -70.101
bonds (distance) P-C4' energy: -75.016
flat angles C4'-P-C4' energy: -57.446
flat angles P-C4'-P energy: -39.353
tors. eta vs tors. theta energy: -66.905
Dist. restrs. and SS energy: 14.577 (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: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -831.557152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.557152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.392060 (E_RNA)
where:
Base-Base interactions energy: -574.249
where: short stacking energy: -206.945
Base-Backbone interact. energy: -1.062
local terms energy: -270.080799
where:
bonds (distance) C4'-P energy: -65.480
bonds (distance) P-C4' energy: -55.621
flat angles C4'-P-C4' energy: -63.969
flat angles P-C4'-P energy: -37.578
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 13.835 (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: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -877.427137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.427137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.948848 (E_RNA)
where:
Base-Base interactions energy: -611.903
where: short stacking energy: -258.985
Base-Backbone interact. energy: -0.239
local terms energy: -283.806720
where:
bonds (distance) C4'-P energy: -48.129
bonds (distance) P-C4' energy: -59.968
flat angles C4'-P-C4' energy: -68.067
flat angles P-C4'-P energy: -51.138
tors. eta vs tors. theta energy: -56.505
Dist. restrs. and SS energy: 18.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -868.341934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.341934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.158459 (E_RNA)
where:
Base-Base interactions energy: -600.222
where: short stacking energy: -238.940
Base-Backbone interact. energy: 1.391
local terms energy: -282.327492
where:
bonds (distance) C4'-P energy: -62.571
bonds (distance) P-C4' energy: -44.823
flat angles C4'-P-C4' energy: -71.900
flat angles P-C4'-P energy: -43.366
tors. eta vs tors. theta energy: -59.668
Dist. restrs. and SS energy: 12.817 (S_DIST_RNA)
chem. 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: -788.015367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.015367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.793365 (E_RNA)
where:
Base-Base interactions energy: -546.321
where: short stacking energy: -199.142
Base-Backbone interact. energy: -0.014
local terms energy: -261.458622
where:
bonds (distance) C4'-P energy: -56.037
bonds (distance) P-C4' energy: -57.093
flat angles C4'-P-C4' energy: -62.086
flat angles P-C4'-P energy: -33.696
tors. eta vs tors. theta energy: -52.547
Dist. restrs. and SS energy: 19.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -730.127670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.127670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.547595 (E_RNA)
where:
Base-Base interactions energy: -506.547
where: short stacking energy: -189.214
Base-Backbone interact. energy: -1.983
local terms energy: -239.017661
where:
bonds (distance) C4'-P energy: -41.348
bonds (distance) P-C4' energy: -62.551
flat angles C4'-P-C4' energy: -58.039
flat angles P-C4'-P energy: -31.983
tors. eta vs tors. theta energy: -45.096
Dist. restrs. and SS energy: 17.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -841.676402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.676402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.373957 (E_RNA)
where:
Base-Base interactions energy: -583.848
where: short stacking energy: -236.537
Base-Backbone interact. energy: 1.022
local terms energy: -272.548116
where:
bonds (distance) C4'-P energy: -48.103
bonds (distance) P-C4' energy: -64.494
flat angles C4'-P-C4' energy: -49.355
flat angles P-C4'-P energy: -44.476
tors. eta vs tors. theta energy: -66.120
Dist. restrs. and SS energy: 13.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -677.626448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.626448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.643784 (E_RNA)
where:
Base-Base interactions energy: -456.151
where: short stacking energy: -164.994
Base-Backbone interact. energy: -2.403
local terms energy: -236.089720
where:
bonds (distance) C4'-P energy: -56.263
bonds (distance) P-C4' energy: -54.069
flat angles C4'-P-C4' energy: -58.922
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -41.511
Dist. restrs. and SS energy: 17.017 (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: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -696.873718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.873718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.454728 (E_RNA)
where:
Base-Base interactions energy: -495.532
where: short stacking energy: -194.914
Base-Backbone interact. energy: -2.911
local terms energy: -223.011256
where:
bonds (distance) C4'-P energy: -51.085
bonds (distance) P-C4' energy: -64.495
flat angles C4'-P-C4' energy: -52.425
flat angles P-C4'-P energy: -19.831
tors. eta vs tors. theta energy: -35.174
Dist. restrs. and SS energy: 24.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -1004.609928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.609928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.511789 (E_RNA)
where:
Base-Base interactions energy: -711.296
where: short stacking energy: -291.887
Base-Backbone interact. energy: -1.145
local terms energy: -307.070468
where:
bonds (distance) C4'-P energy: -64.737
bonds (distance) P-C4' energy: -73.232
flat angles C4'-P-C4' energy: -64.219
flat angles P-C4'-P energy: -38.909
tors. eta vs tors. theta energy: -65.974
Dist. restrs. and SS energy: 14.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -960.230669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.230669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.392717 (E_RNA)
where:
Base-Base interactions energy: -668.430
where: short stacking energy: -266.211
Base-Backbone interact. energy: 2.395
local terms energy: -308.357643
where:
bonds (distance) C4'-P energy: -65.621
bonds (distance) P-C4' energy: -66.835
flat angles C4'-P-C4' energy: -73.247
flat angles P-C4'-P energy: -39.803
tors. eta vs tors. theta energy: -62.852
Dist. restrs. and SS energy: 14.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -935.661162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.661162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.407698 (E_RNA)
where:
Base-Base interactions energy: -668.455
where: short stacking energy: -268.524
Base-Backbone interact. energy: -2.304
local terms energy: -282.649309
where:
bonds (distance) C4'-P energy: -59.815
bonds (distance) P-C4' energy: -62.702
flat angles C4'-P-C4' energy: -61.705
flat angles P-C4'-P energy: -35.781
tors. eta vs tors. theta energy: -62.647
Dist. restrs. and SS energy: 17.747 (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: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -872.830677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.830677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.232360 (E_RNA)
where:
Base-Base interactions energy: -628.122
where: short stacking energy: -243.069
Base-Backbone interact. energy: -0.666
local terms energy: -255.444447
where:
bonds (distance) C4'-P energy: -49.250
bonds (distance) P-C4' energy: -55.243
flat angles C4'-P-C4' energy: -64.086
flat angles P-C4'-P energy: -34.526
tors. eta vs tors. theta energy: -52.340
Dist. restrs. and SS energy: 11.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -928.172510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.172510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.582578 (E_RNA)
where:
Base-Base interactions energy: -635.919
where: short stacking energy: -270.788
Base-Backbone interact. energy: -2.624
local terms energy: -301.039995
where:
bonds (distance) C4'-P energy: -63.485
bonds (distance) P-C4' energy: -62.257
flat angles C4'-P-C4' energy: -63.727
flat angles P-C4'-P energy: -44.557
tors. eta vs tors. theta energy: -67.015
Dist. restrs. and SS energy: 11.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -827.486181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.486181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.853179 (E_RNA)
where:
Base-Base interactions energy: -575.897
where: short stacking energy: -208.229
Base-Backbone interact. energy: -0.322
local terms energy: -262.633735
where:
bonds (distance) C4'-P energy: -65.076
bonds (distance) P-C4' energy: -59.562
flat angles C4'-P-C4' energy: -47.829
flat angles P-C4'-P energy: -35.346
tors. eta vs tors. theta energy: -54.821
Dist. restrs. and SS energy: 11.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -893.247965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.247965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.529956 (E_RNA)
where:
Base-Base interactions energy: -634.181
where: short stacking energy: -248.761
Base-Backbone interact. energy: -0.658
local terms energy: -268.886968
where:
bonds (distance) C4'-P energy: -52.726
bonds (distance) P-C4' energy: -57.925
flat angles C4'-P-C4' energy: -60.516
flat angles P-C4'-P energy: -40.468
tors. eta vs tors. theta energy: -57.252
Dist. restrs. and SS energy: 10.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -748.005159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.005159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.876683 (E_RNA)
where:
Base-Base interactions energy: -529.917
where: short stacking energy: -204.448
Base-Backbone interact. energy: 1.423
local terms energy: -232.382126
where:
bonds (distance) C4'-P energy: -52.513
bonds (distance) P-C4' energy: -48.548
flat angles C4'-P-C4' energy: -52.248
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -56.687
Dist. restrs. and SS energy: 12.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -776.375444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.375444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.623572 (E_RNA)
where:
Base-Base interactions energy: -539.995
where: short stacking energy: -206.326
Base-Backbone interact. energy: -0.143
local terms energy: -251.486031
where:
bonds (distance) C4'-P energy: -58.136
bonds (distance) P-C4' energy: -52.693
flat angles C4'-P-C4' energy: -52.620
flat angles P-C4'-P energy: -35.148
tors. eta vs tors. theta energy: -52.889
Dist. restrs. and SS energy: 15.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -688.630485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.630485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.740048 (E_RNA)
where:
Base-Base interactions energy: -478.600
where: short stacking energy: -164.206
Base-Backbone interact. energy: 0.577
local terms energy: -228.716653
where:
bonds (distance) C4'-P energy: -55.421
bonds (distance) P-C4' energy: -57.960
flat angles C4'-P-C4' energy: -45.265
flat angles P-C4'-P energy: -32.289
tors. eta vs tors. theta energy: -37.781
Dist. restrs. and SS energy: 18.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -1001.488738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.488738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.252041 (E_RNA)
where:
Base-Base interactions energy: -706.124
where: short stacking energy: -290.850
Base-Backbone interact. energy: -0.388
local terms energy: -312.740931
where:
bonds (distance) C4'-P energy: -70.933
bonds (distance) P-C4' energy: -69.124
flat angles C4'-P-C4' energy: -58.615
flat angles P-C4'-P energy: -40.014
tors. eta vs tors. theta energy: -74.056
Dist. restrs. and SS energy: 17.763 (S_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: -1012.973132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.973132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.179342 (E_RNA)
where:
Base-Base interactions energy: -717.623
where: short stacking energy: -315.760
Base-Backbone interact. energy: 3.577
local terms energy: -321.170743
where:
bonds (distance) C4'-P energy: -59.462
bonds (distance) P-C4' energy: -66.440
flat angles C4'-P-C4' energy: -71.554
flat angles P-C4'-P energy: -47.111
tors. eta vs tors. theta energy: -76.604
Dist. restrs. and SS energy: 22.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -953.007089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.007089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.419557 (E_RNA)
where:
Base-Base interactions energy: -671.259
where: short stacking energy: -247.684
Base-Backbone interact. energy: 0.051
local terms energy: -289.211713
where:
bonds (distance) C4'-P energy: -67.054
bonds (distance) P-C4' energy: -68.186
flat angles C4'-P-C4' energy: -48.955
flat angles P-C4'-P energy: -45.475
tors. eta vs tors. theta energy: -59.542
Dist. restrs. and SS energy: 7.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -1018.319314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.319314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.045590 (E_RNA)
where:
Base-Base interactions energy: -716.454
where: short stacking energy: -268.663
Base-Backbone interact. energy: -1.480
local terms energy: -308.111940
where:
bonds (distance) C4'-P energy: -59.591
bonds (distance) P-C4' energy: -67.286
flat angles C4'-P-C4' energy: -64.806
flat angles P-C4'-P energy: -46.706
tors. eta vs tors. theta energy: -69.723
Dist. restrs. and SS energy: 7.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -907.654379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.654379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.049481 (E_RNA)
where:
Base-Base interactions energy: -638.751
where: short stacking energy: -266.916
Base-Backbone interact. energy: -0.226
local terms energy: -277.072387
where:
bonds (distance) C4'-P energy: -50.365
bonds (distance) P-C4' energy: -65.993
flat angles C4'-P-C4' energy: -64.277
flat angles P-C4'-P energy: -37.557
tors. eta vs tors. theta energy: -58.880
Dist. restrs. and SS energy: 8.395 (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: 8
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -935.873804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.873804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.061309 (E_RNA)
where:
Base-Base interactions energy: -664.565
where: short stacking energy: -268.293
Base-Backbone interact. energy: -1.496
local terms energy: -279.001073
where:
bonds (distance) C4'-P energy: -54.169
bonds (distance) P-C4' energy: -49.403
flat angles C4'-P-C4' energy: -60.865
flat angles P-C4'-P energy: -39.675
tors. eta vs tors. theta energy: -74.888
Dist. restrs. and SS energy: 9.188 (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: 6
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -873.331789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.331789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.853649 (E_RNA)
where:
Base-Base interactions energy: -623.797
where: short stacking energy: -224.939
Base-Backbone interact. energy: 0.173
local terms energy: -258.010962
where:
bonds (distance) C4'-P energy: -48.111
bonds (distance) P-C4' energy: -67.961
flat angles C4'-P-C4' energy: -49.582
flat angles P-C4'-P energy: -39.708
tors. eta vs tors. theta energy: -52.649
Dist. restrs. and SS energy: 7.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -877.198407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.198407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.853315 (E_RNA)
where:
Base-Base interactions energy: -624.749
where: short stacking energy: -237.391
Base-Backbone interact. energy: 1.115
local terms energy: -263.219194
where:
bonds (distance) C4'-P energy: -58.593
bonds (distance) P-C4' energy: -48.147
flat angles C4'-P-C4' energy: -52.159
flat angles P-C4'-P energy: -36.335
tors. eta vs tors. theta energy: -67.985
Dist. restrs. and SS energy: 9.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -740.985060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.985060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.391113 (E_RNA)
where:
Base-Base interactions energy: -515.848
where: short stacking energy: -195.105
Base-Backbone interact. energy: -1.852
local terms energy: -240.691498
where:
bonds (distance) C4'-P energy: -45.900
bonds (distance) P-C4' energy: -59.697
flat angles C4'-P-C4' energy: -54.206
flat angles P-C4'-P energy: -28.859
tors. eta vs tors. theta energy: -52.028
Dist. restrs. and SS energy: 17.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -797.119454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.119454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.739522 (E_RNA)
where:
Base-Base interactions energy: -560.810
where: short stacking energy: -217.706
Base-Backbone interact. energy: -0.840
local terms energy: -258.492321
where:
bonds (distance) C4'-P energy: -53.690
bonds (distance) P-C4' energy: -65.987
flat angles C4'-P-C4' energy: -50.686
flat angles P-C4'-P energy: -35.050
tors. eta vs tors. theta energy: -53.079
Dist. restrs. and SS energy: 22.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -1011.439292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.439292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.107570 (E_RNA)
where:
Base-Base interactions energy: -714.073
where: short stacking energy: -290.717
Base-Backbone interact. energy: 0.119
local terms energy: -316.153176
where:
bonds (distance) C4'-P energy: -70.750
bonds (distance) P-C4' energy: -63.520
flat angles C4'-P-C4' energy: -66.123
flat angles P-C4'-P energy: -38.637
tors. eta vs tors. theta energy: -77.124
Dist. restrs. and SS energy: 18.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -1018.069608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.069608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.072403 (E_RNA)
where:
Base-Base interactions energy: -724.532
where: short stacking energy: -314.749
Base-Backbone interact. energy: -1.359
local terms energy: -313.180922
where:
bonds (distance) C4'-P energy: -58.287
bonds (distance) P-C4' energy: -67.316
flat angles C4'-P-C4' energy: -61.102
flat angles P-C4'-P energy: -44.296
tors. eta vs tors. theta energy: -82.180
Dist. restrs. and SS energy: 21.003 (S_DIST_RNA)
chem. 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: -1076.165529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.165529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.899954 (E_RNA)
where:
Base-Base interactions energy: -761.846
where: short stacking energy: -289.618
Base-Backbone interact. energy: -1.013
local terms energy: -319.041554
where:
bonds (distance) C4'-P energy: -61.505
bonds (distance) P-C4' energy: -71.363
flat angles C4'-P-C4' energy: -67.688
flat angles P-C4'-P energy: -43.544
tors. eta vs tors. theta energy: -74.941
Dist. restrs. and SS energy: 5.734 (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: 5
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -947.936407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.936407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.975025 (E_RNA)
where:
Base-Base interactions energy: -683.409
where: short stacking energy: -252.031
Base-Backbone interact. energy: -1.509
local terms energy: -275.057112
where:
bonds (distance) C4'-P energy: -54.945
bonds (distance) P-C4' energy: -65.385
flat angles C4'-P-C4' energy: -58.149
flat angles P-C4'-P energy: -43.507
tors. eta vs tors. theta energy: -53.071
Dist. restrs. and SS energy: 12.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -989.746735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.746735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.723202 (E_RNA)
where:
Base-Base interactions energy: -706.136
where: short stacking energy: -285.212
Base-Backbone interact. energy: -1.270
local terms energy: -294.317207
where:
bonds (distance) C4'-P energy: -59.562
bonds (distance) P-C4' energy: -62.229
flat angles C4'-P-C4' energy: -54.078
flat angles P-C4'-P energy: -41.856
tors. eta vs tors. theta energy: -76.593
Dist. restrs. and SS energy: 11.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -900.937562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.937562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.997955 (E_RNA)
where:
Base-Base interactions energy: -642.957
where: short stacking energy: -239.803
Base-Backbone interact. energy: -0.922
local terms energy: -265.119468
where:
bonds (distance) C4'-P energy: -64.420
bonds (distance) P-C4' energy: -59.900
flat angles C4'-P-C4' energy: -55.746
flat angles P-C4'-P energy: -34.476
tors. eta vs tors. theta energy: -50.577
Dist. restrs. and SS energy: 8.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -911.959107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.959107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.299705 (E_RNA)
where:
Base-Base interactions energy: -637.053
where: short stacking energy: -243.167
Base-Backbone interact. energy: 0.459
local terms energy: -280.705707
where:
bonds (distance) C4'-P energy: -65.415
bonds (distance) P-C4' energy: -53.512
flat angles C4'-P-C4' energy: -54.899
flat angles P-C4'-P energy: -45.835
tors. eta vs tors. theta energy: -61.045
Dist. restrs. and SS energy: 5.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -922.690713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.690713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.363742 (E_RNA)
where:
Base-Base interactions energy: -670.378
where: short stacking energy: -243.934
Base-Backbone interact. energy: -0.307
local terms energy: -259.679269
where:
bonds (distance) C4'-P energy: -50.072
bonds (distance) P-C4' energy: -56.865
flat angles C4'-P-C4' energy: -62.112
flat angles P-C4'-P energy: -36.654
tors. eta vs tors. theta energy: -53.976
Dist. restrs. and SS energy: 7.673 (S_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: -818.677491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.677491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.976025 (E_RNA)
where:
Base-Base interactions energy: -587.686
where: short stacking energy: -249.713
Base-Backbone interact. energy: -1.992
local terms energy: -243.298555
where:
bonds (distance) C4'-P energy: -38.758
bonds (distance) P-C4' energy: -53.423
flat angles C4'-P-C4' energy: -59.680
flat angles P-C4'-P energy: -21.261
tors. eta vs tors. theta energy: -70.177
Dist. restrs. and SS energy: 14.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -845.761795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.761795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.774961 (E_RNA)
where:
Base-Base interactions energy: -619.070
where: short stacking energy: -233.101
Base-Backbone interact. energy: -3.230
local terms energy: -236.499284
where:
bonds (distance) C4'-P energy: -54.850
bonds (distance) P-C4' energy: -54.249
flat angles C4'-P-C4' energy: -45.164
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -59.722
Dist. restrs. and SS energy: 13.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -1039.473985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.473985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.435856 (E_RNA)
where:
Base-Base interactions energy: -738.266
where: short stacking energy: -305.186
Base-Backbone interact. energy: -0.354
local terms energy: -319.815853
where:
bonds (distance) C4'-P energy: -68.483
bonds (distance) P-C4' energy: -70.205
flat angles C4'-P-C4' energy: -67.341
flat angles P-C4'-P energy: -39.211
tors. eta vs tors. theta energy: -74.576
Dist. restrs. and SS energy: 18.962 (S_DIST_RNA)
chem. 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: -1110.509680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.509680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.941799 (E_RNA)
where:
Base-Base interactions energy: -768.765
where: short stacking energy: -314.768
Base-Backbone interact. energy: 0.950
local terms energy: -353.126591
where:
bonds (distance) C4'-P energy: -73.914
bonds (distance) P-C4' energy: -77.928
flat angles C4'-P-C4' energy: -68.909
flat angles P-C4'-P energy: -44.630
tors. eta vs tors. theta energy: -87.747
Dist. restrs. and SS energy: 10.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -1022.375656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.375656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.730332 (E_RNA)
where:
Base-Base interactions energy: -696.760
where: short stacking energy: -305.932
Base-Backbone interact. energy: -1.420
local terms energy: -336.742250
where:
bonds (distance) C4'-P energy: -65.005
bonds (distance) P-C4' energy: -52.886
flat angles C4'-P-C4' energy: -78.626
flat angles P-C4'-P energy: -55.150
tors. eta vs tors. theta energy: -85.075
Dist. restrs. and SS energy: 12.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -1035.625012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.625012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.049154 (E_RNA)
where:
Base-Base interactions energy: -724.650
where: short stacking energy: -311.138
Base-Backbone interact. energy: -0.544
local terms energy: -323.855522
where:
bonds (distance) C4'-P energy: -64.340
bonds (distance) P-C4' energy: -54.683
flat angles C4'-P-C4' energy: -62.364
flat angles P-C4'-P energy: -52.299
tors. eta vs tors. theta energy: -90.170
Dist. restrs. and SS energy: 13.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -958.277233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.277233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.455504 (E_RNA)
where:
Base-Base interactions energy: -687.344
where: short stacking energy: -252.269
Base-Backbone interact. energy: -2.023
local terms energy: -279.088758
where:
bonds (distance) C4'-P energy: -62.058
bonds (distance) P-C4' energy: -61.691
flat angles C4'-P-C4' energy: -66.016
flat angles P-C4'-P energy: -27.608
tors. eta vs tors. theta energy: -61.716
Dist. restrs. and SS energy: 10.178 (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: 7
Temperature: 1.150000
Total energy: -952.799021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.799021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.930772 (E_RNA)
where:
Base-Base interactions energy: -673.616
where: short stacking energy: -279.788
Base-Backbone interact. energy: -1.622
local terms energy: -285.693533
where:
bonds (distance) C4'-P energy: -51.399
bonds (distance) P-C4' energy: -66.138
flat angles C4'-P-C4' energy: -60.199
flat angles P-C4'-P energy: -41.345
tors. eta vs tors. theta energy: -66.611
Dist. restrs. and SS energy: 8.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -865.991683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.991683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.008814 (E_RNA)
where:
Base-Base interactions energy: -602.851
where: short stacking energy: -259.090
Base-Backbone interact. energy: -1.590
local terms energy: -279.567592
where:
bonds (distance) C4'-P energy: -59.723
bonds (distance) P-C4' energy: -64.644
flat angles C4'-P-C4' energy: -57.906
flat angles P-C4'-P energy: -33.392
tors. eta vs tors. theta energy: -63.903
Dist. restrs. and SS energy: 18.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -936.326894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.326894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.593901 (E_RNA)
where:
Base-Base interactions energy: -699.867
where: short stacking energy: -279.428
Base-Backbone interact. energy: -0.632
local terms energy: -240.094494
where:
bonds (distance) C4'-P energy: -51.988
bonds (distance) P-C4' energy: -49.203
flat angles C4'-P-C4' energy: -50.348
flat angles P-C4'-P energy: -31.064
tors. eta vs tors. theta energy: -57.492
Dist. restrs. and SS energy: 4.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -840.090506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.090506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.898151 (E_RNA)
where:
Base-Base interactions energy: -623.323
where: short stacking energy: -231.474
Base-Backbone interact. energy: 2.855
local terms energy: -229.429837
where:
bonds (distance) C4'-P energy: -46.568
bonds (distance) P-C4' energy: -48.601
flat angles C4'-P-C4' energy: -58.967
flat angles P-C4'-P energy: -28.414
tors. eta vs tors. theta energy: -46.879
Dist. restrs. and SS energy: 9.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -859.464374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.464374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.333644 (E_RNA)
where:
Base-Base interactions energy: -619.942
where: short stacking energy: -228.659
Base-Backbone interact. energy: -1.085
local terms energy: -249.306237
where:
bonds (distance) C4'-P energy: -52.889
bonds (distance) P-C4' energy: -53.697
flat angles C4'-P-C4' energy: -57.877
flat angles P-C4'-P energy: -37.040
tors. eta vs tors. theta energy: -47.803
Dist. restrs. and SS energy: 10.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1135.039374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.039374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.541136 (E_RNA)
where:
Base-Base interactions energy: -802.511
where: short stacking energy: -319.705
Base-Backbone interact. energy: -1.656
local terms energy: -338.374024
where:
bonds (distance) C4'-P energy: -68.509
bonds (distance) P-C4' energy: -71.258
flat angles C4'-P-C4' energy: -69.337
flat angles P-C4'-P energy: -42.889
tors. eta vs tors. theta energy: -86.382
Dist. restrs. and SS energy: 7.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -1044.492001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.492001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.618935 (E_RNA)
where:
Base-Base interactions energy: -744.775
where: short stacking energy: -314.687
Base-Backbone interact. energy: -0.360
local terms energy: -321.686955
where:
bonds (distance) C4'-P energy: -60.735
bonds (distance) P-C4' energy: -67.719
flat angles C4'-P-C4' energy: -69.761
flat angles P-C4'-P energy: -41.480
tors. eta vs tors. theta energy: -81.993
Dist. restrs. and SS energy: 22.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -1081.542677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.542677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.893807 (E_RNA)
where:
Base-Base interactions energy: -776.808
where: short stacking energy: -322.258
Base-Backbone interact. energy: -2.018
local terms energy: -321.067829
where:
bonds (distance) C4'-P energy: -59.710
bonds (distance) P-C4' energy: -67.253
flat angles C4'-P-C4' energy: -65.214
flat angles P-C4'-P energy: -44.435
tors. eta vs tors. theta energy: -84.456
Dist. restrs. and SS energy: 18.351 (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: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -1046.148236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.148236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.247016 (E_RNA)
where:
Base-Base interactions energy: -750.196
where: short stacking energy: -312.068
Base-Backbone interact. energy: -1.262
local terms energy: -300.789265
where:
bonds (distance) C4'-P energy: -65.014
bonds (distance) P-C4' energy: -59.160
flat angles C4'-P-C4' energy: -57.603
flat angles P-C4'-P energy: -40.898
tors. eta vs tors. theta energy: -78.115
Dist. restrs. and SS energy: 6.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -985.783473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.783473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.579410 (E_RNA)
where:
Base-Base interactions energy: -723.717
where: short stacking energy: -278.609
Base-Backbone interact. energy: -2.423
local terms energy: -274.439279
where:
bonds (distance) C4'-P energy: -55.968
bonds (distance) P-C4' energy: -53.198
flat angles C4'-P-C4' energy: -62.014
flat angles P-C4'-P energy: -37.692
tors. eta vs tors. theta energy: -65.567
Dist. restrs. and SS energy: 14.796 (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: 5
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -949.125607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.125607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.549005 (E_RNA)
where:
Base-Base interactions energy: -672.741
where: short stacking energy: -263.863
Base-Backbone interact. energy: -1.975
local terms energy: -287.833429
where:
bonds (distance) C4'-P energy: -56.395
bonds (distance) P-C4' energy: -57.914
flat angles C4'-P-C4' energy: -65.386
flat angles P-C4'-P energy: -39.542
tors. eta vs tors. theta energy: -68.596
Dist. restrs. and SS energy: 13.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -974.877577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.877577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.591943 (E_RNA)
where:
Base-Base interactions energy: -700.487
where: short stacking energy: -276.484
Base-Backbone interact. energy: -2.334
local terms energy: -281.770921
where:
bonds (distance) C4'-P energy: -54.310
bonds (distance) P-C4' energy: -43.490
flat angles C4'-P-C4' energy: -71.871
flat angles P-C4'-P energy: -32.976
tors. eta vs tors. theta energy: -79.124
Dist. restrs. and SS energy: 9.714 (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: 2
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -835.994029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.994029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.825608 (E_RNA)
where:
Base-Base interactions energy: -590.607
where: short stacking energy: -245.029
Base-Backbone interact. energy: -0.955
local terms energy: -264.263573
where:
bonds (distance) C4'-P energy: -50.344
bonds (distance) P-C4' energy: -58.694
flat angles C4'-P-C4' energy: -49.867
flat angles P-C4'-P energy: -44.621
tors. eta vs tors. theta energy: -60.737
Dist. restrs. and SS energy: 19.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -926.259828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.259828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.679808 (E_RNA)
where:
Base-Base interactions energy: -677.536
where: short stacking energy: -249.626
Base-Backbone interact. energy: 1.903
local terms energy: -256.046643
where:
bonds (distance) C4'-P energy: -57.725
bonds (distance) P-C4' energy: -55.573
flat angles C4'-P-C4' energy: -48.074
flat angles P-C4'-P energy: -39.739
tors. eta vs tors. theta energy: -54.935
Dist. restrs. and SS energy: 5.420 (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: 9
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -817.196613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.196613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.833983 (E_RNA)
where:
Base-Base interactions energy: -595.833
where: short stacking energy: -247.823
Base-Backbone interact. energy: 3.944
local terms energy: -241.031857
where:
bonds (distance) C4'-P energy: -40.374
bonds (distance) P-C4' energy: -46.203
flat angles C4'-P-C4' energy: -59.474
flat angles P-C4'-P energy: -38.099
tors. eta vs tors. theta energy: -56.882
Dist. restrs. and SS energy: 15.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1139.884692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.884692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.479276 (E_RNA)
where:
Base-Base interactions energy: -800.019
where: short stacking energy: -317.263
Base-Backbone interact. energy: -1.450
local terms energy: -343.010482
where:
bonds (distance) C4'-P energy: -63.810
bonds (distance) P-C4' energy: -68.025
flat angles C4'-P-C4' energy: -74.059
flat angles P-C4'-P energy: -46.492
tors. eta vs tors. theta energy: -90.624
Dist. restrs. and SS energy: 4.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -1084.074566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.074566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.332844 (E_RNA)
where:
Base-Base interactions energy: -767.437
where: short stacking energy: -325.280
Base-Backbone interact. energy: 0.475
local terms energy: -332.370825
where:
bonds (distance) C4'-P energy: -60.225
bonds (distance) P-C4' energy: -68.660
flat angles C4'-P-C4' energy: -75.506
flat angles P-C4'-P energy: -43.618
tors. eta vs tors. theta energy: -84.363
Dist. restrs. and SS energy: 15.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -1034.869999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.869999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.551248 (E_RNA)
where:
Base-Base interactions energy: -741.308
where: short stacking energy: -309.980
Base-Backbone interact. energy: -1.053
local terms energy: -306.885696
where:
bonds (distance) C4'-P energy: -65.740
bonds (distance) P-C4' energy: -62.521
flat angles C4'-P-C4' energy: -64.432
flat angles P-C4'-P energy: -41.484
tors. eta vs tors. theta energy: -72.710
Dist. restrs. and SS energy: 13.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -1064.648338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.648338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.305092 (E_RNA)
where:
Base-Base interactions energy: -763.145
where: short stacking energy: -318.780
Base-Backbone interact. energy: -0.545
local terms energy: -314.754528
where:
bonds (distance) C4'-P energy: -57.472
bonds (distance) P-C4' energy: -62.891
flat angles C4'-P-C4' energy: -71.275
flat angles P-C4'-P energy: -41.676
tors. eta vs tors. theta energy: -81.441
Dist. restrs. and SS energy: 12.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -1043.023313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.023313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.329661 (E_RNA)
where:
Base-Base interactions energy: -752.652
where: short stacking energy: -299.022
Base-Backbone interact. energy: 0.209
local terms energy: -293.887243
where:
bonds (distance) C4'-P energy: -58.995
bonds (distance) P-C4' energy: -64.914
flat angles C4'-P-C4' energy: -53.389
flat angles P-C4'-P energy: -40.236
tors. eta vs tors. theta energy: -76.353
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -1019.163398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.163398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.047188 (E_RNA)
where:
Base-Base interactions energy: -722.131
where: short stacking energy: -285.952
Base-Backbone interact. energy: -1.454
local terms energy: -308.461841
where:
bonds (distance) C4'-P energy: -64.769
bonds (distance) P-C4' energy: -59.681
flat angles C4'-P-C4' energy: -66.544
flat angles P-C4'-P energy: -37.444
tors. eta vs tors. theta energy: -80.024
Dist. restrs. and SS energy: 12.884 (S_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: 9
Temperature: 1.200000
Total energy: -937.545084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.545084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.671498 (E_RNA)
where:
Base-Base interactions energy: -700.110
where: short stacking energy: -251.634
Base-Backbone interact. energy: -1.741
local terms energy: -244.820874
where:
bonds (distance) C4'-P energy: -43.777
bonds (distance) P-C4' energy: -59.156
flat angles C4'-P-C4' energy: -47.963
flat angles P-C4'-P energy: -29.226
tors. eta vs tors. theta energy: -64.699
Dist. restrs. and SS energy: 9.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -986.749308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.749308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.063743 (E_RNA)
where:
Base-Base interactions energy: -692.599
where: short stacking energy: -295.505
Base-Backbone interact. energy: -0.922
local terms energy: -300.542826
where:
bonds (distance) C4'-P energy: -46.616
bonds (distance) P-C4' energy: -66.352
flat angles C4'-P-C4' energy: -71.514
flat angles P-C4'-P energy: -41.281
tors. eta vs tors. theta energy: -74.779
Dist. restrs. and SS energy: 7.314 (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: 2
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -855.752306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.752306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.357209 (E_RNA)
where:
Base-Base interactions energy: -610.296
where: short stacking energy: -241.386
Base-Backbone interact. energy: -1.375
local terms energy: -258.685672
where:
bonds (distance) C4'-P energy: -54.814
bonds (distance) P-C4' energy: -48.288
flat angles C4'-P-C4' energy: -46.299
flat angles P-C4'-P energy: -43.157
tors. eta vs tors. theta energy: -66.127
Dist. restrs. and SS energy: 14.605 (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: 9
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -875.176285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.176285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.831127 (E_RNA)
where:
Base-Base interactions energy: -648.776
where: short stacking energy: -258.680
Base-Backbone interact. energy: 0.837
local terms energy: -249.779307
where:
bonds (distance) C4'-P energy: -44.432
bonds (distance) P-C4' energy: -54.546
flat angles C4'-P-C4' energy: -51.695
flat angles P-C4'-P energy: -36.094
tors. eta vs tors. theta energy: -63.012
Dist. restrs. and SS energy: 21.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1134.430638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.430638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.914306 (E_RNA)
where:
Base-Base interactions energy: -805.849
where: short stacking energy: -339.243
Base-Backbone interact. energy: -0.483
local terms energy: -334.581829
where:
bonds (distance) C4'-P energy: -58.411
bonds (distance) P-C4' energy: -64.891
flat angles C4'-P-C4' energy: -73.560
flat angles P-C4'-P energy: -45.622
tors. eta vs tors. theta energy: -92.098
Dist. restrs. and SS energy: 6.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -1079.584592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.584592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.566869 (E_RNA)
where:
Base-Base interactions energy: -785.042
where: short stacking energy: -325.541
Base-Backbone interact. energy: 0.633
local terms energy: -307.158250
where:
bonds (distance) C4'-P energy: -53.803
bonds (distance) P-C4' energy: -72.699
flat angles C4'-P-C4' energy: -61.700
flat angles P-C4'-P energy: -41.130
tors. eta vs tors. theta energy: -77.826
Dist. restrs. and SS energy: 11.982 (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: 10
Temperature: 1.000000
Total energy: -1135.927570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.927570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.090056 (E_RNA)
where:
Base-Base interactions energy: -809.683
where: short stacking energy: -342.919
Base-Backbone interact. energy: 0.821
local terms energy: -337.228829
where:
bonds (distance) C4'-P energy: -62.417
bonds (distance) P-C4' energy: -64.977
flat angles C4'-P-C4' energy: -63.928
flat angles P-C4'-P energy: -54.016
tors. eta vs tors. theta energy: -91.892
Dist. restrs. and SS energy: 10.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -995.410662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.410662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.704897 (E_RNA)
where:
Base-Base interactions energy: -725.523
where: short stacking energy: -287.744
Base-Backbone interact. energy: 0.848
local terms energy: -289.940054
where:
bonds (distance) C4'-P energy: -57.364
bonds (distance) P-C4' energy: -58.665
flat angles C4'-P-C4' energy: -66.033
flat angles P-C4'-P energy: -39.525
tors. eta vs tors. theta energy: -68.353
Dist. restrs. and SS energy: 17.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -1029.050104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.050104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.143766 (E_RNA)
where:
Base-Base interactions energy: -749.084
where: short stacking energy: -294.259
Base-Backbone interact. energy: -1.114
local terms energy: -285.945572
where:
bonds (distance) C4'-P energy: -49.382
bonds (distance) P-C4' energy: -57.291
flat angles C4'-P-C4' energy: -64.118
flat angles P-C4'-P energy: -39.524
tors. eta vs tors. theta energy: -75.631
Dist. restrs. and SS energy: 7.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -1044.731747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.731747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.564520 (E_RNA)
where:
Base-Base interactions energy: -740.715
where: short stacking energy: -289.683
Base-Backbone interact. energy: -0.107
local terms energy: -313.742972
where:
bonds (distance) C4'-P energy: -53.257
bonds (distance) P-C4' energy: -67.815
flat angles C4'-P-C4' energy: -71.393
flat angles P-C4'-P energy: -36.098
tors. eta vs tors. theta energy: -85.180
Dist. restrs. and SS energy: 9.833 (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: 7
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -1028.802573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.802573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.489325 (E_RNA)
where:
Base-Base interactions energy: -712.118
where: short stacking energy: -281.838
Base-Backbone interact. energy: -1.624
local terms energy: -322.747580
where:
bonds (distance) C4'-P energy: -57.568
bonds (distance) P-C4' energy: -61.233
flat angles C4'-P-C4' energy: -71.695
flat angles P-C4'-P energy: -52.285
tors. eta vs tors. theta energy: -79.968
Dist. restrs. and SS energy: 7.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -914.697001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.697001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.865391 (E_RNA)
where:
Base-Base interactions energy: -668.804
where: short stacking energy: -232.779
Base-Backbone interact. energy: 0.449
local terms energy: -251.509942
where:
bonds (distance) C4'-P energy: -48.169
bonds (distance) P-C4' energy: -59.698
flat angles C4'-P-C4' energy: -53.225
flat angles P-C4'-P energy: -30.148
tors. eta vs tors. theta energy: -60.270
Dist. restrs. and SS energy: 5.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -830.668957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.668957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.196645 (E_RNA)
where:
Base-Base interactions energy: -585.855
where: short stacking energy: -233.475
Base-Backbone interact. energy: -1.321
local terms energy: -253.021020
where:
bonds (distance) C4'-P energy: -56.610
bonds (distance) P-C4' energy: -50.490
flat angles C4'-P-C4' energy: -50.176
flat angles P-C4'-P energy: -33.604
tors. eta vs tors. theta energy: -62.141
Dist. restrs. and SS energy: 9.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -885.827375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.827375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.643251 (E_RNA)
where:
Base-Base interactions energy: -623.884
where: short stacking energy: -251.111
Base-Backbone interact. energy: -1.387
local terms energy: -275.372023
where:
bonds (distance) C4'-P energy: -56.237
bonds (distance) P-C4' energy: -55.036
flat angles C4'-P-C4' energy: -53.895
flat angles P-C4'-P energy: -41.770
tors. eta vs tors. theta energy: -68.434
Dist. restrs. and SS energy: 14.816 (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: 11
Temperature: 0.900000
Total energy: -1154.644314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.644314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.126417 (E_RNA)
where:
Base-Base interactions energy: -803.745
where: short stacking energy: -342.084
Base-Backbone interact. energy: -0.255
local terms energy: -355.126065
where:
bonds (distance) C4'-P energy: -71.254
bonds (distance) P-C4' energy: -68.935
flat angles C4'-P-C4' energy: -71.385
flat angles P-C4'-P energy: -47.378
tors. eta vs tors. theta energy: -96.174
Dist. restrs. and SS energy: 4.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1130.026684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.026684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.471267 (E_RNA)
where:
Base-Base interactions energy: -808.184
where: short stacking energy: -334.910
Base-Backbone interact. energy: -1.377
local terms energy: -328.910972
where:
bonds (distance) C4'-P energy: -66.476
bonds (distance) P-C4' energy: -60.669
flat angles C4'-P-C4' energy: -67.528
flat angles P-C4'-P energy: -41.312
tors. eta vs tors. theta energy: -92.926
Dist. restrs. and SS energy: 8.445 (S_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: 11
Temperature: 1.000000
Total energy: -1071.973067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.973067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.944139 (E_RNA)
where:
Base-Base interactions energy: -765.851
where: short stacking energy: -316.839
Base-Backbone interact. energy: -0.763
local terms energy: -319.330283
where:
bonds (distance) C4'-P energy: -58.807
bonds (distance) P-C4' energy: -69.153
flat angles C4'-P-C4' energy: -67.819
flat angles P-C4'-P energy: -37.656
tors. eta vs tors. theta energy: -85.895
Dist. restrs. and SS energy: 13.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -1067.453796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.453796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.098821 (E_RNA)
where:
Base-Base interactions energy: -771.050
where: short stacking energy: -293.252
Base-Backbone interact. energy: -1.314
local terms energy: -301.735281
where:
bonds (distance) C4'-P energy: -49.978
bonds (distance) P-C4' energy: -59.452
flat angles C4'-P-C4' energy: -65.092
flat angles P-C4'-P energy: -45.183
tors. eta vs tors. theta energy: -82.030
Dist. restrs. and SS energy: 6.645 (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: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -961.233320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.233320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.094660 (E_RNA)
where:
Base-Base interactions energy: -674.069
where: short stacking energy: -281.936
Base-Backbone interact. energy: -1.475
local terms energy: -299.550184
where:
bonds (distance) C4'-P energy: -63.781
bonds (distance) P-C4' energy: -59.374
flat angles C4'-P-C4' energy: -61.114
flat angles P-C4'-P energy: -43.829
tors. eta vs tors. theta energy: -71.451
Dist. restrs. and SS energy: 13.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -1026.451677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.451677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.863063 (E_RNA)
where:
Base-Base interactions energy: -758.536
where: short stacking energy: -313.114
Base-Backbone interact. energy: 1.564
local terms energy: -283.891438
where:
bonds (distance) C4'-P energy: -37.913
bonds (distance) P-C4' energy: -54.475
flat angles C4'-P-C4' energy: -65.746
flat angles P-C4'-P energy: -41.319
tors. eta vs tors. theta energy: -84.438
Dist. restrs. and SS energy: 14.411 (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: 7
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -1012.185831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.185831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.723251 (E_RNA)
where:
Base-Base interactions energy: -722.621
where: short stacking energy: -301.528
Base-Backbone interact. energy: -0.490
local terms energy: -301.611939
where:
bonds (distance) C4'-P energy: -57.114
bonds (distance) P-C4' energy: -65.491
flat angles C4'-P-C4' energy: -65.723
flat angles P-C4'-P energy: -39.607
tors. eta vs tors. theta energy: -73.676
Dist. restrs. and SS energy: 12.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -932.410740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.410740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.703895 (E_RNA)
where:
Base-Base interactions energy: -672.317
where: short stacking energy: -257.669
Base-Backbone interact. energy: -1.095
local terms energy: -272.291700
where:
bonds (distance) C4'-P energy: -46.337
bonds (distance) P-C4' energy: -64.007
flat angles C4'-P-C4' energy: -66.962
flat angles P-C4'-P energy: -26.931
tors. eta vs tors. theta energy: -68.055
Dist. restrs. and SS energy: 13.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -843.709376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.709376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.079937 (E_RNA)
where:
Base-Base interactions energy: -613.261
where: short stacking energy: -244.318
Base-Backbone interact. energy: -1.575
local terms energy: -245.243768
where:
bonds (distance) C4'-P energy: -55.535
bonds (distance) P-C4' energy: -57.170
flat angles C4'-P-C4' energy: -50.652
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -60.174
Dist. restrs. and SS energy: 16.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -919.624461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.624461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.306902 (E_RNA)
where:
Base-Base interactions energy: -681.188
where: short stacking energy: -272.383
Base-Backbone interact. energy: -0.917
local terms energy: -245.201716
where:
bonds (distance) C4'-P energy: -39.149
bonds (distance) P-C4' energy: -37.284
flat angles C4'-P-C4' energy: -55.453
flat angles P-C4'-P energy: -41.662
tors. eta vs tors. theta energy: -71.653
Dist. restrs. and SS energy: 7.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1164.324666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.324666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.940856 (E_RNA)
where:
Base-Base interactions energy: -814.548
where: short stacking energy: -328.569
Base-Backbone interact. energy: -2.926
local terms energy: -360.466895
where:
bonds (distance) C4'-P energy: -77.642
bonds (distance) P-C4' energy: -67.176
flat angles C4'-P-C4' energy: -73.916
flat angles P-C4'-P energy: -54.766
tors. eta vs tors. theta energy: -86.968
Dist. restrs. and SS energy: 13.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1101.615001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.615001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.109425 (E_RNA)
where:
Base-Base interactions energy: -787.518
where: short stacking energy: -316.161
Base-Backbone interact. energy: -0.580
local terms energy: -317.011338
where:
bonds (distance) C4'-P energy: -56.186
bonds (distance) P-C4' energy: -69.286
flat angles C4'-P-C4' energy: -64.466
flat angles P-C4'-P energy: -50.183
tors. eta vs tors. theta energy: -76.890
Dist. restrs. and SS energy: 3.494 (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: 8
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -1081.719899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.719899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.933927 (E_RNA)
where:
Base-Base interactions energy: -775.059
where: short stacking energy: -336.146
Base-Backbone interact. energy: 0.308
local terms energy: -320.183147
where:
bonds (distance) C4'-P energy: -60.494
bonds (distance) P-C4' energy: -60.598
flat angles C4'-P-C4' energy: -60.204
flat angles P-C4'-P energy: -48.105
tors. eta vs tors. theta energy: -90.782
Dist. restrs. and SS energy: 13.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -1076.627437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.627437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.844650 (E_RNA)
where:
Base-Base interactions energy: -759.263
where: short stacking energy: -303.695
Base-Backbone interact. energy: -1.780
local terms energy: -323.802060
where:
bonds (distance) C4'-P energy: -68.494
bonds (distance) P-C4' energy: -60.557
flat angles C4'-P-C4' energy: -70.505
flat angles P-C4'-P energy: -42.262
tors. eta vs tors. theta energy: -81.984
Dist. restrs. and SS energy: 8.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -1055.654985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.654985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.204081 (E_RNA)
where:
Base-Base interactions energy: -770.689
where: short stacking energy: -313.582
Base-Backbone interact. energy: -1.540
local terms energy: -295.975320
where:
bonds (distance) C4'-P energy: -51.536
bonds (distance) P-C4' energy: -58.516
flat angles C4'-P-C4' energy: -61.610
flat angles P-C4'-P energy: -37.376
tors. eta vs tors. theta energy: -86.939
Dist. restrs. and SS energy: 12.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -946.542609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.542609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.961107 (E_RNA)
where:
Base-Base interactions energy: -659.591
where: short stacking energy: -271.517
Base-Backbone interact. energy: -0.786
local terms energy: -299.583975
where:
bonds (distance) C4'-P energy: -64.305
bonds (distance) P-C4' energy: -60.350
flat angles C4'-P-C4' energy: -59.744
flat angles P-C4'-P energy: -45.127
tors. eta vs tors. theta energy: -70.057
Dist. restrs. and SS energy: 13.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -1014.808905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.808905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.654506 (E_RNA)
where:
Base-Base interactions energy: -725.068
where: short stacking energy: -289.661
Base-Backbone interact. energy: -2.580
local terms energy: -296.006542
where:
bonds (distance) C4'-P energy: -59.706
bonds (distance) P-C4' energy: -49.034
flat angles C4'-P-C4' energy: -58.271
flat angles P-C4'-P energy: -50.953
tors. eta vs tors. theta energy: -78.042
Dist. restrs. and SS energy: 8.846 (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: 5
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -957.016214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.016214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.996796 (E_RNA)
where:
Base-Base interactions energy: -674.731
where: short stacking energy: -290.621
Base-Backbone interact. energy: -1.240
local terms energy: -296.025697
where:
bonds (distance) C4'-P energy: -58.733
bonds (distance) P-C4' energy: -58.161
flat angles C4'-P-C4' energy: -66.796
flat angles P-C4'-P energy: -30.023
tors. eta vs tors. theta energy: -82.313
Dist. restrs. and SS energy: 14.981 (S_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: 12
Temperature: 1.300000
Total energy: -992.249889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.249889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.945281 (E_RNA)
where:
Base-Base interactions energy: -731.049
where: short stacking energy: -297.808
Base-Backbone interact. energy: -0.443
local terms energy: -263.553256
where:
bonds (distance) C4'-P energy: -46.376
bonds (distance) P-C4' energy: -53.592
flat angles C4'-P-C4' energy: -51.255
flat angles P-C4'-P energy: -35.296
tors. eta vs tors. theta energy: -77.034
Dist. restrs. and SS energy: 2.695 (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: 2
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -848.109382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.109382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.967566 (E_RNA)
where:
Base-Base interactions energy: -621.908
where: short stacking energy: -240.848
Base-Backbone interact. energy: -0.572
local terms energy: -244.487902
where:
bonds (distance) C4'-P energy: -37.796
bonds (distance) P-C4' energy: -49.746
flat angles C4'-P-C4' energy: -51.676
flat angles P-C4'-P energy: -41.025
tors. eta vs tors. theta energy: -64.245
Dist. restrs. and SS energy: 18.858 (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: 1
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -1143.889384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.889384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.005795 (E_RNA)
where:
Base-Base interactions energy: -817.635
where: short stacking energy: -341.306
Base-Backbone interact. energy: -0.900
local terms energy: -336.470306
where:
bonds (distance) C4'-P energy: -64.563
bonds (distance) P-C4' energy: -70.310
flat angles C4'-P-C4' energy: -66.268
flat angles P-C4'-P energy: -41.521
tors. eta vs tors. theta energy: -93.808
Dist. restrs. and SS energy: 11.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1147.624564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.624564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.845359 (E_RNA)
where:
Base-Base interactions energy: -816.319
where: short stacking energy: -336.467
Base-Backbone interact. energy: -1.088
local terms energy: -336.438415
where:
bonds (distance) C4'-P energy: -62.462
bonds (distance) P-C4' energy: -72.424
flat angles C4'-P-C4' energy: -71.125
flat angles P-C4'-P energy: -42.960
tors. eta vs tors. theta energy: -87.469
Dist. restrs. and SS energy: 6.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -1101.815635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.815635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.722432 (E_RNA)
where:
Base-Base interactions energy: -775.493
where: short stacking energy: -323.999
Base-Backbone interact. energy: -2.122
local terms energy: -338.107671
where:
bonds (distance) C4'-P energy: -63.366
bonds (distance) P-C4' energy: -70.947
flat angles C4'-P-C4' energy: -70.787
flat angles P-C4'-P energy: -41.660
tors. eta vs tors. theta energy: -91.347
Dist. restrs. and SS energy: 13.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -1120.644036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.644036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.019100 (E_RNA)
where:
Base-Base interactions energy: -815.771
where: short stacking energy: -322.560
Base-Backbone interact. energy: 4.175
local terms energy: -314.423362
where:
bonds (distance) C4'-P energy: -52.696
bonds (distance) P-C4' energy: -59.905
flat angles C4'-P-C4' energy: -68.776
flat angles P-C4'-P energy: -46.725
tors. eta vs tors. theta energy: -86.322
Dist. restrs. and SS energy: 5.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -1055.677024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.677024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.935254 (E_RNA)
where:
Base-Base interactions energy: -746.882
where: short stacking energy: -313.128
Base-Backbone interact. energy: -1.322
local terms energy: -318.301500
where:
bonds (distance) C4'-P energy: -58.890
bonds (distance) P-C4' energy: -62.574
flat angles C4'-P-C4' energy: -57.884
flat angles P-C4'-P energy: -49.876
tors. eta vs tors. theta energy: -89.077
Dist. restrs. and SS energy: 10.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -1030.976897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.976897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.658856 (E_RNA)
where:
Base-Base interactions energy: -742.814
where: short stacking energy: -296.632
Base-Backbone interact. energy: -1.435
local terms energy: -292.410122
where:
bonds (distance) C4'-P energy: -58.212
bonds (distance) P-C4' energy: -55.150
flat angles C4'-P-C4' energy: -63.610
flat angles P-C4'-P energy: -28.736
tors. eta vs tors. theta energy: -86.702
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: 7, replica: 3
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -959.511388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.511388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.327882 (E_RNA)
where:
Base-Base interactions energy: -685.845
where: short stacking energy: -285.118
Base-Backbone interact. energy: 0.217
local terms energy: -292.700149
where:
bonds (distance) C4'-P energy: -57.851
bonds (distance) P-C4' energy: -50.487
flat angles C4'-P-C4' energy: -65.370
flat angles P-C4'-P energy: -41.926
tors. eta vs tors. theta energy: -77.066
Dist. restrs. and SS energy: 18.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -1023.885597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.885597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.267543 (E_RNA)
where:
Base-Base interactions energy: -760.153
where: short stacking energy: -295.649
Base-Backbone interact. energy: -2.611
local terms energy: -263.503524
where:
bonds (distance) C4'-P energy: -49.685
bonds (distance) P-C4' energy: -54.311
flat angles C4'-P-C4' energy: -37.641
flat angles P-C4'-P energy: -39.502
tors. eta vs tors. theta energy: -82.365
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -949.906146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.906146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.871268 (E_RNA)
where:
Base-Base interactions energy: -706.153
where: short stacking energy: -277.504
Base-Backbone interact. energy: -2.748
local terms energy: -250.970924
where:
bonds (distance) C4'-P energy: -59.521
bonds (distance) P-C4' energy: -52.429
flat angles C4'-P-C4' energy: -46.623
flat angles P-C4'-P energy: -17.218
tors. eta vs tors. theta energy: -75.180
Dist. restrs. and SS energy: 9.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -923.466668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.466668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.435754 (E_RNA)
where:
Base-Base interactions energy: -662.009
where: short stacking energy: -237.806
Base-Backbone interact. energy: -0.337
local terms energy: -270.089958
where:
bonds (distance) C4'-P energy: -50.856
bonds (distance) P-C4' energy: -59.388
flat angles C4'-P-C4' energy: -56.222
flat angles P-C4'-P energy: -31.880
tors. eta vs tors. theta energy: -71.744
Dist. restrs. and SS energy: 8.969 (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: 1
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1145.364774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.364774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.890435 (E_RNA)
where:
Base-Base interactions energy: -810.225
where: short stacking energy: -323.419
Base-Backbone interact. energy: -0.745
local terms energy: -345.920749
where:
bonds (distance) C4'-P energy: -70.603
bonds (distance) P-C4' energy: -69.083
flat angles C4'-P-C4' energy: -74.430
flat angles P-C4'-P energy: -45.582
tors. eta vs tors. theta energy: -86.223
Dist. restrs. and SS energy: 11.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1147.337165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.337165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.421572 (E_RNA)
where:
Base-Base interactions energy: -810.255
where: short stacking energy: -323.131
Base-Backbone interact. energy: -1.247
local terms energy: -339.919457
where:
bonds (distance) C4'-P energy: -67.160
bonds (distance) P-C4' energy: -70.845
flat angles C4'-P-C4' energy: -67.159
flat angles P-C4'-P energy: -50.935
tors. eta vs tors. theta energy: -83.821
Dist. restrs. and SS energy: 4.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1134.541826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.541826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.828194 (E_RNA)
where:
Base-Base interactions energy: -778.707
where: short stacking energy: -330.397
Base-Backbone interact. energy: 0.896
local terms energy: -362.017368
where:
bonds (distance) C4'-P energy: -67.259
bonds (distance) P-C4' energy: -67.787
flat angles C4'-P-C4' energy: -75.527
flat angles P-C4'-P energy: -51.980
tors. eta vs tors. theta energy: -99.465
Dist. restrs. and SS energy: 5.286 (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: 8
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -1047.580110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.580110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.301939 (E_RNA)
where:
Base-Base interactions energy: -740.819
where: short stacking energy: -302.822
Base-Backbone interact. energy: -1.370
local terms energy: -323.112476
where:
bonds (distance) C4'-P energy: -59.818
bonds (distance) P-C4' energy: -63.750
flat angles C4'-P-C4' energy: -64.077
flat angles P-C4'-P energy: -47.692
tors. eta vs tors. theta energy: -87.775
Dist. restrs. and SS energy: 17.722 (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: 7
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -1087.517263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.517263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.755980 (E_RNA)
where:
Base-Base interactions energy: -755.453
where: short stacking energy: -292.820
Base-Backbone interact. energy: -1.347
local terms energy: -333.956166
where:
bonds (distance) C4'-P energy: -61.091
bonds (distance) P-C4' energy: -62.882
flat angles C4'-P-C4' energy: -77.545
flat angles P-C4'-P energy: -56.116
tors. eta vs tors. theta energy: -76.323
Dist. restrs. and SS energy: 3.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -1061.525091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.525091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.070396 (E_RNA)
where:
Base-Base interactions energy: -776.006
where: short stacking energy: -312.195
Base-Backbone interact. energy: -0.473
local terms energy: -292.591500
where:
bonds (distance) C4'-P energy: -55.484
bonds (distance) P-C4' energy: -53.119
flat angles C4'-P-C4' energy: -67.348
flat angles P-C4'-P energy: -40.122
tors. eta vs tors. theta energy: -76.519
Dist. restrs. and SS energy: 7.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -1086.864038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.864038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.867429 (E_RNA)
where:
Base-Base interactions energy: -776.341
where: short stacking energy: -321.693
Base-Backbone interact. energy: 0.165
local terms energy: -323.691286
where:
bonds (distance) C4'-P energy: -65.514
bonds (distance) P-C4' energy: -59.596
flat angles C4'-P-C4' energy: -73.404
flat angles P-C4'-P energy: -37.669
tors. eta vs tors. theta energy: -87.510
Dist. restrs. and SS energy: 13.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -963.086171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.086171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.924473 (E_RNA)
where:
Base-Base interactions energy: -696.855
where: short stacking energy: -290.534
Base-Backbone interact. energy: -1.061
local terms energy: -272.009168
where:
bonds (distance) C4'-P energy: -54.014
bonds (distance) P-C4' energy: -54.820
flat angles C4'-P-C4' energy: -56.980
flat angles P-C4'-P energy: -32.665
tors. eta vs tors. theta energy: -73.530
Dist. restrs. and SS energy: 6.838 (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: 2
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -929.073806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.073806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.583894 (E_RNA)
where:
Base-Base interactions energy: -668.465
where: short stacking energy: -251.162
Base-Backbone interact. energy: 4.545
local terms energy: -273.663913
where:
bonds (distance) C4'-P energy: -64.504
bonds (distance) P-C4' energy: -53.082
flat angles C4'-P-C4' energy: -61.225
flat angles P-C4'-P energy: -39.759
tors. eta vs tors. theta energy: -55.094
Dist. restrs. and SS energy: 8.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -874.200543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.200543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.956426 (E_RNA)
where:
Base-Base interactions energy: -638.677
where: short stacking energy: -250.313
Base-Backbone interact. energy: -0.608
local terms energy: -254.671724
where:
bonds (distance) C4'-P energy: -43.280
bonds (distance) P-C4' energy: -47.560
flat angles C4'-P-C4' energy: -54.599
flat angles P-C4'-P energy: -41.525
tors. eta vs tors. theta energy: -67.708
Dist. restrs. and SS energy: 19.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1171.760554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.760554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.595195 (E_RNA)
where:
Base-Base interactions energy: -835.071
where: short stacking energy: -359.207
Base-Backbone interact. energy: -1.072
local terms energy: -345.452072
where:
bonds (distance) C4'-P energy: -64.053
bonds (distance) P-C4' energy: -70.350
flat angles C4'-P-C4' energy: -64.515
flat angles P-C4'-P energy: -57.402
tors. eta vs tors. theta energy: -89.131
Dist. restrs. and SS energy: 9.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1171.399132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.399132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.060237 (E_RNA)
where:
Base-Base interactions energy: -811.013
where: short stacking energy: -330.952
Base-Backbone interact. energy: -1.813
local terms energy: -362.234889
where:
bonds (distance) C4'-P energy: -71.977
bonds (distance) P-C4' energy: -65.408
flat angles C4'-P-C4' energy: -75.227
flat angles P-C4'-P energy: -58.274
tors. eta vs tors. theta energy: -91.349
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: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -1130.596495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.596495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.914380 (E_RNA)
where:
Base-Base interactions energy: -798.801
where: short stacking energy: -331.363
Base-Backbone interact. energy: -0.621
local terms energy: -336.492233
where:
bonds (distance) C4'-P energy: -59.351
bonds (distance) P-C4' energy: -75.471
flat angles C4'-P-C4' energy: -64.282
flat angles P-C4'-P energy: -47.462
tors. eta vs tors. theta energy: -89.926
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -1122.012570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.012570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.653425 (E_RNA)
where:
Base-Base interactions energy: -795.016
where: short stacking energy: -334.802
Base-Backbone interact. energy: -0.530
local terms energy: -330.107780
where:
bonds (distance) C4'-P energy: -65.903
bonds (distance) P-C4' energy: -49.355
flat angles C4'-P-C4' energy: -78.246
flat angles P-C4'-P energy: -46.890
tors. eta vs tors. theta energy: -89.715
Dist. restrs. and SS energy: 3.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -1037.827447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.827447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.217626 (E_RNA)
where:
Base-Base interactions energy: -746.302
where: short stacking energy: -295.937
Base-Backbone interact. energy: 4.583
local terms energy: -316.498074
where:
bonds (distance) C4'-P energy: -68.814
bonds (distance) P-C4' energy: -65.444
flat angles C4'-P-C4' energy: -63.239
flat angles P-C4'-P energy: -37.697
tors. eta vs tors. theta energy: -81.305
Dist. restrs. and SS energy: 20.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -1096.369558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.369558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.553111 (E_RNA)
where:
Base-Base interactions energy: -794.452
where: short stacking energy: -312.354
Base-Backbone interact. energy: -1.366
local terms energy: -308.735703
where:
bonds (distance) C4'-P energy: -66.449
bonds (distance) P-C4' energy: -50.241
flat angles C4'-P-C4' energy: -68.600
flat angles P-C4'-P energy: -38.435
tors. eta vs tors. theta energy: -85.011
Dist. restrs. and SS energy: 8.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -1066.222686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.222686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.738022 (E_RNA)
where:
Base-Base interactions energy: -769.683
where: short stacking energy: -300.903
Base-Backbone interact. energy: 0.121
local terms energy: -298.176147
where:
bonds (distance) C4'-P energy: -51.146
bonds (distance) P-C4' energy: -49.856
flat angles C4'-P-C4' energy: -68.141
flat angles P-C4'-P energy: -49.829
tors. eta vs tors. theta energy: -79.204
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: 8, replica: 2
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -991.781837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.781837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.877040 (E_RNA)
where:
Base-Base interactions energy: -714.688
where: short stacking energy: -288.850
Base-Backbone interact. energy: -1.838
local terms energy: -289.350921
where:
bonds (distance) C4'-P energy: -50.311
bonds (distance) P-C4' energy: -59.936
flat angles C4'-P-C4' energy: -75.777
flat angles P-C4'-P energy: -33.609
tors. eta vs tors. theta energy: -69.718
Dist. restrs. and SS energy: 14.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -955.153090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.153090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.110153 (E_RNA)
where:
Base-Base interactions energy: -680.295
where: short stacking energy: -256.712
Base-Backbone interact. energy: -1.030
local terms energy: -283.881351
where:
bonds (distance) C4'-P energy: -47.252
bonds (distance) P-C4' energy: -60.399
flat angles C4'-P-C4' energy: -61.372
flat angles P-C4'-P energy: -37.880
tors. eta vs tors. theta energy: -76.978
Dist. restrs. and SS energy: 9.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -879.438641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.438641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.826959 (E_RNA)
where:
Base-Base interactions energy: -641.680
where: short stacking energy: -264.840
Base-Backbone interact. energy: -1.643
local terms energy: -251.503528
where:
bonds (distance) C4'-P energy: -42.958
bonds (distance) P-C4' energy: -57.052
flat angles C4'-P-C4' energy: -51.310
flat angles P-C4'-P energy: -28.135
tors. eta vs tors. theta energy: -72.048
Dist. restrs. and SS energy: 15.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1171.608078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.608078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.587272 (E_RNA)
where:
Base-Base interactions energy: -824.352
where: short stacking energy: -327.009
Base-Backbone interact. energy: -1.605
local terms energy: -356.630490
where:
bonds (distance) C4'-P energy: -69.412
bonds (distance) P-C4' energy: -67.711
flat angles C4'-P-C4' energy: -74.699
flat angles P-C4'-P energy: -58.005
tors. eta vs tors. theta energy: -86.804
Dist. restrs. and SS energy: 10.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1176.059063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.059063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.874180 (E_RNA)
where:
Base-Base interactions energy: -821.506
where: short stacking energy: -338.001
Base-Backbone interact. energy: -2.315
local terms energy: -357.053595
where:
bonds (distance) C4'-P energy: -67.320
bonds (distance) P-C4' energy: -73.774
flat angles C4'-P-C4' energy: -68.730
flat angles P-C4'-P energy: -50.998
tors. eta vs tors. theta energy: -96.232
Dist. restrs. and SS energy: 4.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1161.489036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.489036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.374380 (E_RNA)
where:
Base-Base interactions energy: -822.459
where: short stacking energy: -328.128
Base-Backbone interact. energy: 0.232
local terms energy: -343.147313
where:
bonds (distance) C4'-P energy: -69.547
bonds (distance) P-C4' energy: -55.512
flat angles C4'-P-C4' energy: -72.591
flat angles P-C4'-P energy: -52.053
tors. eta vs tors. theta energy: -93.445
Dist. restrs. and SS energy: 3.885 (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: 4
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -1120.645075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.645075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.084840 (E_RNA)
where:
Base-Base interactions energy: -803.271
where: short stacking energy: -328.686
Base-Backbone interact. energy: -1.187
local terms energy: -320.626588
where:
bonds (distance) C4'-P energy: -64.431
bonds (distance) P-C4' energy: -63.327
flat angles C4'-P-C4' energy: -59.180
flat angles P-C4'-P energy: -42.970
tors. eta vs tors. theta energy: -90.718
Dist. restrs. and SS energy: 4.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -1117.501407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.501407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.521692 (E_RNA)
where:
Base-Base interactions energy: -795.674
where: short stacking energy: -305.373
Base-Backbone interact. energy: -0.335
local terms energy: -325.512204
where:
bonds (distance) C4'-P energy: -59.172
bonds (distance) P-C4' energy: -64.422
flat angles C4'-P-C4' energy: -67.875
flat angles P-C4'-P energy: -52.627
tors. eta vs tors. theta energy: -81.416
Dist. restrs. and SS energy: 4.020 (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: 16
Temperature: 1.150000
Total energy: -985.466125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.466125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.387748 (E_RNA)
where:
Base-Base interactions energy: -706.645
where: short stacking energy: -267.542
Base-Backbone interact. energy: -1.399
local terms energy: -296.343483
where:
bonds (distance) C4'-P energy: -65.626
bonds (distance) P-C4' energy: -56.991
flat angles C4'-P-C4' energy: -65.322
flat angles P-C4'-P energy: -39.939
tors. eta vs tors. theta energy: -68.466
Dist. restrs. and SS energy: 18.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -1056.840648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.840648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.242955 (E_RNA)
where:
Base-Base interactions energy: -766.512
where: short stacking energy: -300.901
Base-Backbone interact. energy: 0.404
local terms energy: -294.134857
where:
bonds (distance) C4'-P energy: -48.619
bonds (distance) P-C4' energy: -66.673
flat angles C4'-P-C4' energy: -55.524
flat angles P-C4'-P energy: -40.023
tors. eta vs tors. theta energy: -83.297
Dist. restrs. and SS energy: 3.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -984.499636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.499636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.079913 (E_RNA)
where:
Base-Base interactions energy: -715.548
where: short stacking energy: -280.175
Base-Backbone interact. energy: 2.471
local terms energy: -284.003438
where:
bonds (distance) C4'-P energy: -50.073
bonds (distance) P-C4' energy: -49.521
flat angles C4'-P-C4' energy: -57.137
flat angles P-C4'-P energy: -46.707
tors. eta vs tors. theta energy: -80.566
Dist. restrs. and SS energy: 12.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -925.946622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.946622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.749505 (E_RNA)
where:
Base-Base interactions energy: -680.397
where: short stacking energy: -273.926
Base-Backbone interact. energy: -0.623
local terms energy: -265.729264
where:
bonds (distance) C4'-P energy: -44.757
bonds (distance) P-C4' energy: -54.536
flat angles C4'-P-C4' energy: -57.908
flat angles P-C4'-P energy: -38.328
tors. eta vs tors. theta energy: -70.200
Dist. restrs. and SS energy: 20.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -928.467636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.467636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.480017 (E_RNA)
where:
Base-Base interactions energy: -660.700
where: short stacking energy: -260.162
Base-Backbone interact. energy: -1.324
local terms energy: -276.455418
where:
bonds (distance) C4'-P energy: -50.845
bonds (distance) P-C4' energy: -60.912
flat angles C4'-P-C4' energy: -66.087
flat angles P-C4'-P energy: -34.679
tors. eta vs tors. theta energy: -63.933
Dist. restrs. and SS energy: 10.012 (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: 1
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1189.054400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.054400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.065504 (E_RNA)
where:
Base-Base interactions energy: -854.222
where: short stacking energy: -345.534
Base-Backbone interact. energy: 0.357
local terms energy: -348.200955
where:
bonds (distance) C4'-P energy: -69.491
bonds (distance) P-C4' energy: -73.004
flat angles C4'-P-C4' energy: -69.119
flat angles P-C4'-P energy: -49.659
tors. eta vs tors. theta energy: -86.927
Dist. restrs. and SS energy: 13.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1169.762264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.762264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.157471 (E_RNA)
where:
Base-Base interactions energy: -823.211
where: short stacking energy: -338.122
Base-Backbone interact. energy: 1.370
local terms energy: -352.316520
where:
bonds (distance) C4'-P energy: -67.598
bonds (distance) P-C4' energy: -72.937
flat angles C4'-P-C4' energy: -69.428
flat angles P-C4'-P energy: -41.141
tors. eta vs tors. theta energy: -101.212
Dist. restrs. and SS energy: 4.395 (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: 7
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1157.000397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.000397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.257729 (E_RNA)
where:
Base-Base interactions energy: -815.399
where: short stacking energy: -339.281
Base-Backbone interact. energy: 1.432
local terms energy: -346.290654
where:
bonds (distance) C4'-P energy: -67.759
bonds (distance) P-C4' energy: -68.215
flat angles C4'-P-C4' energy: -61.179
flat angles P-C4'-P energy: -53.603
tors. eta vs tors. theta energy: -95.536
Dist. restrs. and SS energy: 3.257 (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: 17
Temperature: 1.050000
Total energy: -1112.079709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.079709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.804665 (E_RNA)
where:
Base-Base interactions energy: -814.535
where: short stacking energy: -324.870
Base-Backbone interact. energy: -0.976
local terms energy: -301.293586
where:
bonds (distance) C4'-P energy: -50.096
bonds (distance) P-C4' energy: -60.312
flat angles C4'-P-C4' energy: -56.545
flat angles P-C4'-P energy: -44.914
tors. eta vs tors. theta energy: -89.426
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: 5, replica: 6
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -1125.074098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.074098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.910532 (E_RNA)
where:
Base-Base interactions energy: -812.992
where: short stacking energy: -325.662
Base-Backbone interact. energy: -0.778
local terms energy: -317.141102
where:
bonds (distance) C4'-P energy: -58.889
bonds (distance) P-C4' energy: -63.986
flat angles C4'-P-C4' energy: -70.480
flat angles P-C4'-P energy: -36.118
tors. eta vs tors. theta energy: -87.667
Dist. restrs. and SS energy: 5.836 (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: 9
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -1098.145830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.145830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.188279 (E_RNA)
where:
Base-Base interactions energy: -802.737
where: short stacking energy: -309.260
Base-Backbone interact. energy: -1.944
local terms energy: -296.507342
where:
bonds (distance) C4'-P energy: -56.064
bonds (distance) P-C4' energy: -52.608
flat angles C4'-P-C4' energy: -67.574
flat angles P-C4'-P energy: -31.818
tors. eta vs tors. theta energy: -88.443
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -956.937047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.937047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.350897 (E_RNA)
where:
Base-Base interactions energy: -686.357
where: short stacking energy: -258.196
Base-Backbone interact. energy: -2.660
local terms energy: -278.334004
where:
bonds (distance) C4'-P energy: -67.056
bonds (distance) P-C4' energy: -55.007
flat angles C4'-P-C4' energy: -52.567
flat angles P-C4'-P energy: -36.974
tors. eta vs tors. theta energy: -66.730
Dist. restrs. and SS energy: 10.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -987.712937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.712937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.493161 (E_RNA)
where:
Base-Base interactions energy: -713.955
where: short stacking energy: -295.357
Base-Backbone interact. energy: -1.104
local terms energy: -280.434318
where:
bonds (distance) C4'-P energy: -50.088
bonds (distance) P-C4' energy: -47.013
flat angles C4'-P-C4' energy: -59.060
flat angles P-C4'-P energy: -42.859
tors. eta vs tors. theta energy: -81.415
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: 9, replica: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -960.791201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.791201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.394866 (E_RNA)
where:
Base-Base interactions energy: -714.612
where: short stacking energy: -280.358
Base-Backbone interact. energy: -1.706
local terms energy: -252.076547
where:
bonds (distance) C4'-P energy: -42.582
bonds (distance) P-C4' energy: -46.979
flat angles C4'-P-C4' energy: -62.670
flat angles P-C4'-P energy: -30.402
tors. eta vs tors. theta energy: -69.444
Dist. restrs. and SS energy: 7.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -931.738387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.738387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.552472 (E_RNA)
where:
Base-Base interactions energy: -673.839
where: short stacking energy: -276.884
Base-Backbone interact. energy: -0.650
local terms energy: -268.063398
where:
bonds (distance) C4'-P energy: -51.347
bonds (distance) P-C4' energy: -57.188
flat angles C4'-P-C4' energy: -48.028
flat angles P-C4'-P energy: -39.498
tors. eta vs tors. theta energy: -72.002
Dist. restrs. and SS energy: 10.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1200.105551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.105551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.921050 (E_RNA)
where:
Base-Base interactions energy: -851.218
where: short stacking energy: -342.769
Base-Backbone interact. energy: -1.679
local terms energy: -354.024166
where:
bonds (distance) C4'-P energy: -71.635
bonds (distance) P-C4' energy: -64.848
flat angles C4'-P-C4' energy: -72.522
flat angles P-C4'-P energy: -47.078
tors. eta vs tors. theta energy: -97.941
Dist. restrs. and SS energy: 6.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1192.810054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.810054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.150041 (E_RNA)
where:
Base-Base interactions energy: -852.397
where: short stacking energy: -352.868
Base-Backbone interact. energy: -0.626
local terms energy: -344.126628
where:
bonds (distance) C4'-P energy: -54.158
bonds (distance) P-C4' energy: -72.309
flat angles C4'-P-C4' energy: -72.116
flat angles P-C4'-P energy: -50.567
tors. eta vs tors. theta energy: -94.977
Dist. restrs. and SS energy: 4.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1135.891717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.891717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.353420 (E_RNA)
where:
Base-Base interactions energy: -821.169
where: short stacking energy: -323.223
Base-Backbone interact. energy: 1.030
local terms energy: -323.214619
where:
bonds (distance) C4'-P energy: -61.596
bonds (distance) P-C4' energy: -62.503
flat angles C4'-P-C4' energy: -71.218
flat angles P-C4'-P energy: -42.825
tors. eta vs tors. theta energy: -85.073
Dist. restrs. and SS energy: 7.462 (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: 7
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1127.863972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.863972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.225188 (E_RNA)
where:
Base-Base interactions energy: -811.035
where: short stacking energy: -334.112
Base-Backbone interact. energy: -3.065
local terms energy: -322.125392
where:
bonds (distance) C4'-P energy: -52.551
bonds (distance) P-C4' energy: -52.401
flat angles C4'-P-C4' energy: -71.068
flat angles P-C4'-P energy: -53.352
tors. eta vs tors. theta energy: -92.753
Dist. restrs. and SS energy: 8.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -1115.298374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.298374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.481139 (E_RNA)
where:
Base-Base interactions energy: -800.299
where: short stacking energy: -314.223
Base-Backbone interact. energy: -0.984
local terms energy: -323.197519
where:
bonds (distance) C4'-P energy: -66.614
bonds (distance) P-C4' energy: -57.486
flat angles C4'-P-C4' energy: -70.593
flat angles P-C4'-P energy: -45.021
tors. eta vs tors. theta energy: -83.483
Dist. restrs. and SS energy: 9.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -1096.860670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.860670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.787726 (E_RNA)
where:
Base-Base interactions energy: -778.108
where: short stacking energy: -318.153
Base-Backbone interact. energy: -0.789
local terms energy: -323.890856
where:
bonds (distance) C4'-P energy: -51.567
bonds (distance) P-C4' energy: -60.841
flat angles C4'-P-C4' energy: -65.318
flat angles P-C4'-P energy: -57.179
tors. eta vs tors. theta energy: -88.986
Dist. restrs. and SS energy: 5.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -1013.971929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.971929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.638302 (E_RNA)
where:
Base-Base interactions energy: -723.107
where: short stacking energy: -292.923
Base-Backbone interact. energy: -0.680
local terms energy: -302.851441
where:
bonds (distance) C4'-P energy: -62.088
bonds (distance) P-C4' energy: -58.702
flat angles C4'-P-C4' energy: -69.106
flat angles P-C4'-P energy: -35.329
tors. eta vs tors. theta energy: -77.627
Dist. restrs. and SS energy: 12.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -939.266113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.266113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.841413 (E_RNA)
where:
Base-Base interactions energy: -666.699
where: short stacking energy: -248.919
Base-Backbone interact. energy: -1.213
local terms energy: -280.314245
where:
bonds (distance) C4'-P energy: -60.719
bonds (distance) P-C4' energy: -62.413
flat angles C4'-P-C4' energy: -51.754
flat angles P-C4'-P energy: -37.949
tors. eta vs tors. theta energy: -67.479
Dist. restrs. and SS energy: 8.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -947.674355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.674355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.705050 (E_RNA)
where:
Base-Base interactions energy: -665.295
where: short stacking energy: -254.236
Base-Backbone interact. energy: -2.467
local terms energy: -286.943044
where:
bonds (distance) C4'-P energy: -58.495
bonds (distance) P-C4' energy: -57.266
flat angles C4'-P-C4' energy: -57.263
flat angles P-C4'-P energy: -45.954
tors. eta vs tors. theta energy: -67.965
Dist. restrs. and SS energy: 7.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -947.937788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.937788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.121986 (E_RNA)
where:
Base-Base interactions energy: -697.418
where: short stacking energy: -296.614
Base-Backbone interact. energy: -2.368
local terms energy: -260.336551
where:
bonds (distance) C4'-P energy: -32.428
bonds (distance) P-C4' energy: -61.231
flat angles C4'-P-C4' energy: -58.491
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -80.015
Dist. restrs. and SS energy: 12.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1209.632263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.632263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.054753 (E_RNA)
where:
Base-Base interactions energy: -864.468
where: short stacking energy: -353.010
Base-Backbone interact. energy: -0.596
local terms energy: -350.990849
where:
bonds (distance) C4'-P energy: -63.169
bonds (distance) P-C4' energy: -70.585
flat angles C4'-P-C4' energy: -68.804
flat angles P-C4'-P energy: -54.292
tors. eta vs tors. theta energy: -94.142
Dist. restrs. and SS energy: 6.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1156.442408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.442408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.010076 (E_RNA)
where:
Base-Base interactions energy: -808.089
where: short stacking energy: -358.435
Base-Backbone interact. energy: -0.172
local terms energy: -353.748599
where:
bonds (distance) C4'-P energy: -54.339
bonds (distance) P-C4' energy: -67.428
flat angles C4'-P-C4' energy: -75.555
flat angles P-C4'-P energy: -57.317
tors. eta vs tors. theta energy: -99.110
Dist. restrs. and SS energy: 5.568 (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: 4
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1142.512275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.512275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.552973 (E_RNA)
where:
Base-Base interactions energy: -819.150
where: short stacking energy: -327.300
Base-Backbone interact. energy: 0.238
local terms energy: -335.641058
where:
bonds (distance) C4'-P energy: -63.656
bonds (distance) P-C4' energy: -59.629
flat angles C4'-P-C4' energy: -69.863
flat angles P-C4'-P energy: -48.653
tors. eta vs tors. theta energy: -93.840
Dist. restrs. and SS energy: 12.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1140.403819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.403819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.214930 (E_RNA)
where:
Base-Base interactions energy: -813.433
where: short stacking energy: -336.131
Base-Backbone interact. energy: 0.469
local terms energy: -333.615502
where:
bonds (distance) C4'-P energy: -64.578
bonds (distance) P-C4' energy: -62.225
flat angles C4'-P-C4' energy: -69.658
flat angles P-C4'-P energy: -41.558
tors. eta vs tors. theta energy: -95.597
Dist. restrs. and SS energy: 5.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -1132.093631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.093631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.732578 (E_RNA)
where:
Base-Base interactions energy: -802.462
where: short stacking energy: -315.693
Base-Backbone interact. energy: -1.108
local terms energy: -332.163292
where:
bonds (distance) C4'-P energy: -69.095
bonds (distance) P-C4' energy: -64.162
flat angles C4'-P-C4' energy: -64.601
flat angles P-C4'-P energy: -48.092
tors. eta vs tors. theta energy: -86.213
Dist. restrs. and SS energy: 3.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -1071.896341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.896341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.255047 (E_RNA)
where:
Base-Base interactions energy: -765.581
where: short stacking energy: -311.416
Base-Backbone interact. energy: -1.428
local terms energy: -308.245922
where:
bonds (distance) C4'-P energy: -53.665
bonds (distance) P-C4' energy: -62.817
flat angles C4'-P-C4' energy: -65.603
flat angles P-C4'-P energy: -38.152
tors. eta vs tors. theta energy: -88.008
Dist. restrs. and SS energy: 3.359 (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: 2
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -1051.068039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.068039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.538717 (E_RNA)
where:
Base-Base interactions energy: -761.639
where: short stacking energy: -310.277
Base-Backbone interact. energy: -0.682
local terms energy: -297.218155
where:
bonds (distance) C4'-P energy: -50.960
bonds (distance) P-C4' energy: -50.066
flat angles C4'-P-C4' energy: -61.938
flat angles P-C4'-P energy: -49.206
tors. eta vs tors. theta energy: -85.049
Dist. restrs. and SS energy: 8.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -980.244716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.244716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.728833 (E_RNA)
where:
Base-Base interactions energy: -711.049
where: short stacking energy: -274.008
Base-Backbone interact. energy: -0.491
local terms energy: -278.188452
where:
bonds (distance) C4'-P energy: -49.954
bonds (distance) P-C4' energy: -45.673
flat angles C4'-P-C4' energy: -64.597
flat angles P-C4'-P energy: -32.137
tors. eta vs tors. theta energy: -85.828
Dist. restrs. and SS energy: 9.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -899.279523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.279523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.855648 (E_RNA)
where:
Base-Base interactions energy: -632.262
where: short stacking energy: -245.161
Base-Backbone interact. energy: -1.074
local terms energy: -284.519678
where:
bonds (distance) C4'-P energy: -58.261
bonds (distance) P-C4' energy: -65.609
flat angles C4'-P-C4' energy: -57.198
flat angles P-C4'-P energy: -44.063
tors. eta vs tors. theta energy: -59.388
Dist. restrs. and SS energy: 18.576 (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: 19
Temperature: 1.350000
Total energy: -950.696086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.696086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.107910 (E_RNA)
where:
Base-Base interactions energy: -689.658
where: short stacking energy: -286.745
Base-Backbone interact. energy: 0.722
local terms energy: -274.172853
where:
bonds (distance) C4'-P energy: -52.555
bonds (distance) P-C4' energy: -44.364
flat angles C4'-P-C4' energy: -62.064
flat angles P-C4'-P energy: -38.261
tors. eta vs tors. theta energy: -76.929
Dist. restrs. and SS energy: 12.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1193.553166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.553166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.640748 (E_RNA)
where:
Base-Base interactions energy: -837.297
where: short stacking energy: -347.885
Base-Backbone interact. energy: -2.345
local terms energy: -357.998620
where:
bonds (distance) C4'-P energy: -69.927
bonds (distance) P-C4' energy: -70.811
flat angles C4'-P-C4' energy: -71.945
flat angles P-C4'-P energy: -49.913
tors. eta vs tors. theta energy: -95.403
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: 2, replica: 1
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1177.607472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.607472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.386324 (E_RNA)
where:
Base-Base interactions energy: -850.333
where: short stacking energy: -353.690
Base-Backbone interact. energy: -2.542
local terms energy: -334.511093
where:
bonds (distance) C4'-P energy: -55.497
bonds (distance) P-C4' energy: -67.520
flat angles C4'-P-C4' energy: -68.787
flat angles P-C4'-P energy: -48.843
tors. eta vs tors. theta energy: -93.864
Dist. restrs. and SS energy: 9.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1167.902826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.902826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.372961 (E_RNA)
where:
Base-Base interactions energy: -825.269
where: short stacking energy: -342.353
Base-Backbone interact. energy: -0.237
local terms energy: -347.016586
where:
bonds (distance) C4'-P energy: -64.246
bonds (distance) P-C4' energy: -60.182
flat angles C4'-P-C4' energy: -65.705
flat angles P-C4'-P energy: -54.366
tors. eta vs tors. theta energy: -102.517
Dist. restrs. and SS energy: 4.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1132.808889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.808889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.002789 (E_RNA)
where:
Base-Base interactions energy: -800.202
where: short stacking energy: -330.740
Base-Backbone interact. energy: -1.285
local terms energy: -342.515813
where:
bonds (distance) C4'-P energy: -63.488
bonds (distance) P-C4' energy: -67.682
flat angles C4'-P-C4' energy: -63.308
flat angles P-C4'-P energy: -54.531
tors. eta vs tors. theta energy: -93.507
Dist. restrs. and SS energy: 11.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -1121.607462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.607462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.936277 (E_RNA)
where:
Base-Base interactions energy: -799.591
where: short stacking energy: -302.426
Base-Backbone interact. energy: -0.034
local terms energy: -326.310890
where:
bonds (distance) C4'-P energy: -62.092
bonds (distance) P-C4' energy: -63.482
flat angles C4'-P-C4' energy: -66.528
flat angles P-C4'-P energy: -47.111
tors. eta vs tors. theta energy: -87.097
Dist. restrs. and SS energy: 4.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -1078.901877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.901877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.415143 (E_RNA)
where:
Base-Base interactions energy: -775.401
where: short stacking energy: -323.310
Base-Backbone interact. energy: 1.664
local terms energy: -309.678175
where:
bonds (distance) C4'-P energy: -51.279
bonds (distance) P-C4' energy: -56.490
flat angles C4'-P-C4' energy: -71.282
flat angles P-C4'-P energy: -45.419
tors. eta vs tors. theta energy: -85.208
Dist. restrs. and SS energy: 4.513 (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: 3
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -1037.272161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.272161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.227005 (E_RNA)
where:
Base-Base interactions energy: -741.437
where: short stacking energy: -302.071
Base-Backbone interact. energy: -0.799
local terms energy: -303.990230
where:
bonds (distance) C4'-P energy: -49.259
bonds (distance) P-C4' energy: -62.543
flat angles C4'-P-C4' energy: -72.138
flat angles P-C4'-P energy: -38.541
tors. eta vs tors. theta energy: -81.511
Dist. restrs. and SS energy: 8.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -1014.196007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.196007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.279195 (E_RNA)
where:
Base-Base interactions energy: -726.588
where: short stacking energy: -285.286
Base-Backbone interact. energy: -0.611
local terms energy: -295.080879
where:
bonds (distance) C4'-P energy: -60.540
bonds (distance) P-C4' energy: -60.240
flat angles C4'-P-C4' energy: -60.985
flat angles P-C4'-P energy: -38.518
tors. eta vs tors. theta energy: -74.797
Dist. restrs. and SS energy: 8.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -880.597883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.597883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.266313 (E_RNA)
where:
Base-Base interactions energy: -629.295
where: short stacking energy: -247.760
Base-Backbone interact. energy: 1.779
local terms energy: -266.750223
where:
bonds (distance) C4'-P energy: -64.189
bonds (distance) P-C4' energy: -52.507
flat angles C4'-P-C4' energy: -58.088
flat angles P-C4'-P energy: -37.614
tors. eta vs tors. theta energy: -54.351
Dist. restrs. and SS energy: 13.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -946.999893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.999893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.066300 (E_RNA)
where:
Base-Base interactions energy: -687.163
where: short stacking energy: -254.498
Base-Backbone interact. energy: 0.720
local terms energy: -278.623907
where:
bonds (distance) C4'-P energy: -65.282
bonds (distance) P-C4' energy: -51.653
flat angles C4'-P-C4' energy: -56.526
flat angles P-C4'-P energy: -41.662
tors. eta vs tors. theta energy: -63.500
Dist. restrs. and SS energy: 18.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1196.031619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.031619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.073817 (E_RNA)
where:
Base-Base interactions energy: -834.718
where: short stacking energy: -344.132
Base-Backbone interact. energy: -0.581
local terms energy: -363.774176
where:
bonds (distance) C4'-P energy: -76.649
bonds (distance) P-C4' energy: -63.780
flat angles C4'-P-C4' energy: -72.842
flat angles P-C4'-P energy: -52.097
tors. eta vs tors. theta energy: -98.407
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1205.059286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.059286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.243992 (E_RNA)
where:
Base-Base interactions energy: -849.102
where: short stacking energy: -358.844
Base-Backbone interact. energy: -1.087
local terms energy: -362.054908
where:
bonds (distance) C4'-P energy: -66.841
bonds (distance) P-C4' energy: -60.099
flat angles C4'-P-C4' energy: -78.646
flat angles P-C4'-P energy: -55.915
tors. eta vs tors. theta energy: -100.554
Dist. restrs. and SS energy: 7.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1160.640851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.640851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.690849 (E_RNA)
where:
Base-Base interactions energy: -826.731
where: short stacking energy: -333.775
Base-Backbone interact. energy: -1.186
local terms energy: -344.774303
where:
bonds (distance) C4'-P energy: -64.857
bonds (distance) P-C4' energy: -66.064
flat angles C4'-P-C4' energy: -75.030
flat angles P-C4'-P energy: -53.000
tors. eta vs tors. theta energy: -85.823
Dist. restrs. and SS energy: 12.050 (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: 6
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1164.242498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.242498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.890582 (E_RNA)
where:
Base-Base interactions energy: -848.337
where: short stacking energy: -334.319
Base-Backbone interact. energy: 2.711
local terms energy: -322.265034
where:
bonds (distance) C4'-P energy: -56.204
bonds (distance) P-C4' energy: -51.282
flat angles C4'-P-C4' energy: -75.589
flat angles P-C4'-P energy: -47.998
tors. eta vs tors. theta energy: -91.192
Dist. restrs. and SS energy: 3.648 (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: 4
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -1110.437253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.437253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.641597 (E_RNA)
where:
Base-Base interactions energy: -790.009
where: short stacking energy: -317.760
Base-Backbone interact. energy: -0.470
local terms energy: -327.162629
where:
bonds (distance) C4'-P energy: -66.016
bonds (distance) P-C4' energy: -56.360
flat angles C4'-P-C4' energy: -68.041
flat angles P-C4'-P energy: -46.273
tors. eta vs tors. theta energy: -90.473
Dist. restrs. and SS energy: 7.204 (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: 9
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -1071.703021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.703021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.767339 (E_RNA)
where:
Base-Base interactions energy: -783.921
where: short stacking energy: -303.870
Base-Backbone interact. energy: -1.423
local terms energy: -291.423618
where:
bonds (distance) C4'-P energy: -39.122
bonds (distance) P-C4' energy: -56.510
flat angles C4'-P-C4' energy: -69.718
flat angles P-C4'-P energy: -44.012
tors. eta vs tors. theta energy: -82.062
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -1033.943961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.943961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.349626 (E_RNA)
where:
Base-Base interactions energy: -744.961
where: short stacking energy: -301.408
Base-Backbone interact. energy: 1.267
local terms energy: -297.655487
where:
bonds (distance) C4'-P energy: -57.794
bonds (distance) P-C4' energy: -55.730
flat angles C4'-P-C4' energy: -64.953
flat angles P-C4'-P energy: -38.232
tors. eta vs tors. theta energy: -80.947
Dist. restrs. and SS energy: 7.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -1016.198891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.198891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.429298 (E_RNA)
where:
Base-Base interactions energy: -731.234
where: short stacking energy: -291.904
Base-Backbone interact. energy: -0.623
local terms energy: -294.571724
where:
bonds (distance) C4'-P energy: -60.325
bonds (distance) P-C4' energy: -56.460
flat angles C4'-P-C4' energy: -72.958
flat angles P-C4'-P energy: -29.251
tors. eta vs tors. theta energy: -75.578
Dist. restrs. and SS energy: 10.230 (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: 8
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -934.195134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.195134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.190666 (E_RNA)
where:
Base-Base interactions energy: -687.173
where: short stacking energy: -280.062
Base-Backbone interact. energy: -1.801
local terms energy: -260.216778
where:
bonds (distance) C4'-P energy: -54.467
bonds (distance) P-C4' energy: -32.007
flat angles C4'-P-C4' energy: -60.648
flat angles P-C4'-P energy: -38.378
tors. eta vs tors. theta energy: -74.717
Dist. restrs. and SS energy: 14.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -961.476849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.476849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.930856 (E_RNA)
where:
Base-Base interactions energy: -705.694
where: short stacking energy: -270.291
Base-Backbone interact. energy: 3.197
local terms energy: -269.434412
where:
bonds (distance) C4'-P energy: -57.758
bonds (distance) P-C4' energy: -54.330
flat angles C4'-P-C4' energy: -61.735
flat angles P-C4'-P energy: -28.473
tors. eta vs tors. theta energy: -67.138
Dist. restrs. and SS energy: 10.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1236.341103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.341103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.140726 (E_RNA)
where:
Base-Base interactions energy: -865.039
where: short stacking energy: -360.631
Base-Backbone interact. energy: -0.185
local terms energy: -376.915962
where:
bonds (distance) C4'-P energy: -70.134
bonds (distance) P-C4' energy: -62.826
flat angles C4'-P-C4' energy: -80.016
flat angles P-C4'-P energy: -53.461
tors. eta vs tors. theta energy: -110.480
Dist. restrs. and SS energy: 5.800 (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: 10
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1185.361126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.361126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.294378 (E_RNA)
where:
Base-Base interactions energy: -828.453
where: short stacking energy: -348.959
Base-Backbone interact. energy: -1.913
local terms energy: -358.928582
where:
bonds (distance) C4'-P energy: -75.342
bonds (distance) P-C4' energy: -67.286
flat angles C4'-P-C4' energy: -76.415
flat angles P-C4'-P energy: -45.187
tors. eta vs tors. theta energy: -94.698
Dist. restrs. and SS energy: 3.933 (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: 6
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1180.182670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.182670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.601838 (E_RNA)
where:
Base-Base interactions energy: -830.749
where: short stacking energy: -324.201
Base-Backbone interact. energy: -2.133
local terms energy: -350.719844
where:
bonds (distance) C4'-P energy: -67.702
bonds (distance) P-C4' energy: -61.256
flat angles C4'-P-C4' energy: -69.937
flat angles P-C4'-P energy: -56.300
tors. eta vs tors. theta energy: -95.525
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -1125.394282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.394282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.376149 (E_RNA)
where:
Base-Base interactions energy: -814.515
where: short stacking energy: -318.508
Base-Backbone interact. energy: -1.190
local terms energy: -320.671210
where:
bonds (distance) C4'-P energy: -61.524
bonds (distance) P-C4' energy: -68.596
flat angles C4'-P-C4' energy: -59.431
flat angles P-C4'-P energy: -42.582
tors. eta vs tors. theta energy: -88.539
Dist. restrs. and SS energy: 10.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -1088.702162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.702162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.840565 (E_RNA)
where:
Base-Base interactions energy: -792.526
where: short stacking energy: -303.747
Base-Backbone interact. energy: -0.578
local terms energy: -303.736472
where:
bonds (distance) C4'-P energy: -57.574
bonds (distance) P-C4' energy: -68.139
flat angles C4'-P-C4' energy: -63.963
flat angles P-C4'-P energy: -41.397
tors. eta vs tors. theta energy: -72.663
Dist. restrs. and SS energy: 8.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -1045.241673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.241673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.386212 (E_RNA)
where:
Base-Base interactions energy: -744.105
where: short stacking energy: -300.815
Base-Backbone interact. energy: -0.412
local terms energy: -309.869307
where:
bonds (distance) C4'-P energy: -57.891
bonds (distance) P-C4' energy: -52.249
flat angles C4'-P-C4' energy: -61.477
flat angles P-C4'-P energy: -43.818
tors. eta vs tors. theta energy: -94.435
Dist. restrs. and SS energy: 9.145 (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: 3
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -1045.224891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.224891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.810353 (E_RNA)
where:
Base-Base interactions energy: -752.391
where: short stacking energy: -311.835
Base-Backbone interact. energy: 0.689
local terms energy: -298.108390
where:
bonds (distance) C4'-P energy: -61.143
bonds (distance) P-C4' energy: -45.250
flat angles C4'-P-C4' energy: -71.945
flat angles P-C4'-P energy: -35.891
tors. eta vs tors. theta energy: -83.879
Dist. restrs. and SS energy: 4.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -1004.933422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.933422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.685786 (E_RNA)
where:
Base-Base interactions energy: -717.887
where: short stacking energy: -283.036
Base-Backbone interact. energy: 3.791
local terms energy: -301.589797
where:
bonds (distance) C4'-P energy: -53.005
bonds (distance) P-C4' energy: -60.556
flat angles C4'-P-C4' energy: -64.727
flat angles P-C4'-P energy: -43.353
tors. eta vs tors. theta energy: -79.949
Dist. restrs. and SS energy: 10.752 (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: 22
Temperature: 1.300000
Total energy: -958.343302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.343302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.338673 (E_RNA)
where:
Base-Base interactions energy: -691.850
where: short stacking energy: -273.905
Base-Backbone interact. energy: 0.224
local terms energy: -274.713016
where:
bonds (distance) C4'-P energy: -53.326
bonds (distance) P-C4' energy: -54.320
flat angles C4'-P-C4' energy: -53.123
flat angles P-C4'-P energy: -39.490
tors. eta vs tors. theta energy: -74.454
Dist. restrs. and SS energy: 7.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -861.470225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.470225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.750012 (E_RNA)
where:
Base-Base interactions energy: -641.017
where: short stacking energy: -259.075
Base-Backbone interact. energy: 1.364
local terms energy: -243.097007
where:
bonds (distance) C4'-P energy: -41.856
bonds (distance) P-C4' energy: -54.012
flat angles C4'-P-C4' energy: -52.217
flat angles P-C4'-P energy: -38.523
tors. eta vs tors. theta energy: -56.488
Dist. restrs. and SS energy: 21.280 (S_DIST_RNA)
chem. 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: -1242.576550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.576550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.848687 (E_RNA)
where:
Base-Base interactions energy: -862.436
where: short stacking energy: -348.056
Base-Backbone interact. energy: -0.986
local terms energy: -381.425861
where:
bonds (distance) C4'-P energy: -67.198
bonds (distance) P-C4' energy: -78.617
flat angles C4'-P-C4' energy: -71.489
flat angles P-C4'-P energy: -56.102
tors. eta vs tors. theta energy: -108.020
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: 2, replica: 6
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1218.403409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.403409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.449503 (E_RNA)
where:
Base-Base interactions energy: -875.999
where: short stacking energy: -357.785
Base-Backbone interact. energy: -0.808
local terms energy: -349.641716
where:
bonds (distance) C4'-P energy: -71.726
bonds (distance) P-C4' energy: -48.637
flat angles C4'-P-C4' energy: -74.919
flat angles P-C4'-P energy: -56.490
tors. eta vs tors. theta energy: -97.869
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: 3, replica: 10
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1158.820557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.820557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.985717 (E_RNA)
where:
Base-Base interactions energy: -816.930
where: short stacking energy: -333.394
Base-Backbone interact. energy: -0.561
local terms energy: -345.494839
where:
bonds (distance) C4'-P energy: -65.050
bonds (distance) P-C4' energy: -68.842
flat angles C4'-P-C4' energy: -75.511
flat angles P-C4'-P energy: -49.141
tors. eta vs tors. theta energy: -86.950
Dist. restrs. and SS energy: 4.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1136.651105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.651105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.658162 (E_RNA)
where:
Base-Base interactions energy: -831.095
where: short stacking energy: -333.965
Base-Backbone interact. energy: 0.353
local terms energy: -318.916269
where:
bonds (distance) C4'-P energy: -56.089
bonds (distance) P-C4' energy: -65.770
flat angles C4'-P-C4' energy: -64.607
flat angles P-C4'-P energy: -41.488
tors. eta vs tors. theta energy: -90.961
Dist. restrs. and SS energy: 13.007 (S_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: 23
Temperature: 1.100000
Total energy: -1105.706733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.706733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.781085 (E_RNA)
where:
Base-Base interactions energy: -784.612
where: short stacking energy: -307.794
Base-Backbone interact. energy: -0.949
local terms energy: -324.219584
where:
bonds (distance) C4'-P energy: -57.744
bonds (distance) P-C4' energy: -74.023
flat angles C4'-P-C4' energy: -60.859
flat angles P-C4'-P energy: -52.280
tors. eta vs tors. theta energy: -79.314
Dist. restrs. and SS energy: 4.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -1069.499789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.499789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.708370 (E_RNA)
where:
Base-Base interactions energy: -774.735
where: short stacking energy: -311.993
Base-Backbone interact. energy: -1.576
local terms energy: -294.397204
where:
bonds (distance) C4'-P energy: -47.976
bonds (distance) P-C4' energy: -54.769
flat angles C4'-P-C4' energy: -58.656
flat angles P-C4'-P energy: -48.434
tors. eta vs tors. theta energy: -84.562
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: 4
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -1033.319393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.319393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.625272 (E_RNA)
where:
Base-Base interactions energy: -742.154
where: short stacking energy: -295.077
Base-Backbone interact. energy: -0.097
local terms energy: -301.374109
where:
bonds (distance) C4'-P energy: -54.256
bonds (distance) P-C4' energy: -57.875
flat angles C4'-P-C4' energy: -61.694
flat angles P-C4'-P energy: -46.046
tors. eta vs tors. theta energy: -81.503
Dist. restrs. and SS energy: 10.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -1006.300066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.300066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.408387 (E_RNA)
where:
Base-Base interactions energy: -724.435
where: short stacking energy: -305.261
Base-Backbone interact. energy: -0.970
local terms energy: -288.003627
where:
bonds (distance) C4'-P energy: -51.003
bonds (distance) P-C4' energy: -48.066
flat angles C4'-P-C4' energy: -67.643
flat angles P-C4'-P energy: -41.107
tors. eta vs tors. theta energy: -80.184
Dist. restrs. and SS energy: 7.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -984.432694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.432694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.819495 (E_RNA)
where:
Base-Base interactions energy: -712.541
where: short stacking energy: -273.108
Base-Backbone interact. energy: -0.834
local terms energy: -280.444168
where:
bonds (distance) C4'-P energy: -57.997
bonds (distance) P-C4' energy: -64.671
flat angles C4'-P-C4' energy: -46.094
flat angles P-C4'-P energy: -36.252
tors. eta vs tors. theta energy: -75.430
Dist. restrs. and SS energy: 9.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -881.584803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.584803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.010241 (E_RNA)
where:
Base-Base interactions energy: -644.772
where: short stacking energy: -260.169
Base-Backbone interact. energy: 0.234
local terms energy: -248.579280
where:
bonds (distance) C4'-P energy: -47.325
bonds (distance) P-C4' energy: -45.738
flat angles C4'-P-C4' energy: -57.511
flat angles P-C4'-P energy: -34.865
tors. eta vs tors. theta energy: -63.141
Dist. restrs. and SS energy: 10.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1237.214060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.214060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.298586 (E_RNA)
where:
Base-Base interactions energy: -878.787
where: short stacking energy: -356.732
Base-Backbone interact. energy: -2.231
local terms energy: -365.280897
where:
bonds (distance) C4'-P energy: -61.220
bonds (distance) P-C4' energy: -73.445
flat angles C4'-P-C4' energy: -79.404
flat angles P-C4'-P energy: -46.627
tors. eta vs tors. theta energy: -104.585
Dist. restrs. and SS energy: 9.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1217.563313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.563313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.268990 (E_RNA)
where:
Base-Base interactions energy: -864.686
where: short stacking energy: -377.007
Base-Backbone interact. energy: 0.142
local terms energy: -356.725238
where:
bonds (distance) C4'-P energy: -55.597
bonds (distance) P-C4' energy: -62.511
flat angles C4'-P-C4' energy: -77.001
flat angles P-C4'-P energy: -51.581
tors. eta vs tors. theta energy: -110.035
Dist. restrs. and SS energy: 3.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1129.009165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.009165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.475079 (E_RNA)
where:
Base-Base interactions energy: -796.562
where: short stacking energy: -329.253
Base-Backbone interact. energy: -1.292
local terms energy: -336.621413
where:
bonds (distance) C4'-P energy: -72.725
bonds (distance) P-C4' energy: -60.766
flat angles C4'-P-C4' energy: -67.875
flat angles P-C4'-P energy: -47.380
tors. eta vs tors. theta energy: -87.875
Dist. restrs. and SS energy: 5.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1144.991078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.991078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.534081 (E_RNA)
where:
Base-Base interactions energy: -827.339
where: short stacking energy: -343.281
Base-Backbone interact. energy: 6.188
local terms energy: -339.382763
where:
bonds (distance) C4'-P energy: -60.618
bonds (distance) P-C4' energy: -66.176
flat angles C4'-P-C4' energy: -70.915
flat angles P-C4'-P energy: -45.876
tors. eta vs tors. theta energy: -95.797
Dist. restrs. and SS energy: 15.543 (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: 9
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -1117.427920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.427920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.973901 (E_RNA)
where:
Base-Base interactions energy: -802.969
where: short stacking energy: -321.895
Base-Backbone interact. energy: -0.385
local terms energy: -316.620240
where:
bonds (distance) C4'-P energy: -55.428
bonds (distance) P-C4' energy: -53.026
flat angles C4'-P-C4' energy: -76.126
flat angles P-C4'-P energy: -38.615
tors. eta vs tors. theta energy: -93.426
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -1065.217542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.217542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.070797 (E_RNA)
where:
Base-Base interactions energy: -766.690
where: short stacking energy: -307.313
Base-Backbone interact. energy: -0.222
local terms energy: -301.158543
where:
bonds (distance) C4'-P energy: -56.740
bonds (distance) P-C4' energy: -60.656
flat angles C4'-P-C4' energy: -56.539
flat angles P-C4'-P energy: -47.315
tors. eta vs tors. theta energy: -79.909
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: 7, replica: 2
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -1051.149000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.149000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.303611 (E_RNA)
where:
Base-Base interactions energy: -764.637
where: short stacking energy: -304.216
Base-Backbone interact. energy: -0.564
local terms energy: -291.101965
where:
bonds (distance) C4'-P energy: -55.458
bonds (distance) P-C4' energy: -53.736
flat angles C4'-P-C4' energy: -65.840
flat angles P-C4'-P energy: -37.344
tors. eta vs tors. theta energy: -78.724
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -1011.856296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.856296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.613463 (E_RNA)
where:
Base-Base interactions energy: -708.161
where: short stacking energy: -284.859
Base-Backbone interact. energy: -1.044
local terms energy: -317.408390
where:
bonds (distance) C4'-P energy: -66.128
bonds (distance) P-C4' energy: -63.221
flat angles C4'-P-C4' energy: -59.559
flat angles P-C4'-P energy: -44.247
tors. eta vs tors. theta energy: -84.253
Dist. restrs. and SS energy: 14.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -1010.900105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.900105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.564418 (E_RNA)
where:
Base-Base interactions energy: -730.183
where: short stacking energy: -292.323
Base-Backbone interact. energy: 3.614
local terms energy: -299.995789
where:
bonds (distance) C4'-P energy: -52.597
bonds (distance) P-C4' energy: -59.995
flat angles C4'-P-C4' energy: -65.847
flat angles P-C4'-P energy: -42.827
tors. eta vs tors. theta energy: -78.730
Dist. restrs. and SS energy: 15.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -870.670281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.670281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.711570 (E_RNA)
where:
Base-Base interactions energy: -652.991
where: short stacking energy: -252.703
Base-Backbone interact. energy: 0.020
local terms energy: -235.740514
where:
bonds (distance) C4'-P energy: -49.310
bonds (distance) P-C4' energy: -57.843
flat angles C4'-P-C4' energy: -48.731
flat angles P-C4'-P energy: -19.585
tors. eta vs tors. theta energy: -60.271
Dist. restrs. and SS energy: 18.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1243.072917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.072917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.696301 (E_RNA)
where:
Base-Base interactions energy: -892.684
where: short stacking energy: -366.609
Base-Backbone interact. energy: 1.421
local terms energy: -358.433833
where:
bonds (distance) C4'-P energy: -59.311
bonds (distance) P-C4' energy: -61.306
flat angles C4'-P-C4' energy: -80.646
flat angles P-C4'-P energy: -50.542
tors. eta vs tors. theta energy: -106.628
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1190.642763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.642763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.500994 (E_RNA)
where:
Base-Base interactions energy: -833.576
where: short stacking energy: -353.770
Base-Backbone interact. energy: -0.951
local terms energy: -358.973235
where:
bonds (distance) C4'-P energy: -66.476
bonds (distance) P-C4' energy: -63.006
flat angles C4'-P-C4' energy: -76.769
flat angles P-C4'-P energy: -51.486
tors. eta vs tors. theta energy: -101.236
Dist. restrs. and SS energy: 2.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1137.493970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.493970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.088831 (E_RNA)
where:
Base-Base interactions energy: -790.883
where: short stacking energy: -343.033
Base-Backbone interact. energy: -0.407
local terms energy: -350.799238
where:
bonds (distance) C4'-P energy: -66.834
bonds (distance) P-C4' energy: -69.050
flat angles C4'-P-C4' energy: -68.109
flat angles P-C4'-P energy: -55.373
tors. eta vs tors. theta energy: -91.434
Dist. restrs. and SS energy: 4.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1137.280464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.280464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.623936 (E_RNA)
where:
Base-Base interactions energy: -830.122
where: short stacking energy: -311.413
Base-Backbone interact. energy: -1.225
local terms energy: -318.276533
where:
bonds (distance) C4'-P energy: -59.769
bonds (distance) P-C4' energy: -65.758
flat angles C4'-P-C4' energy: -69.953
flat angles P-C4'-P energy: -44.099
tors. eta vs tors. theta energy: -78.698
Dist. restrs. and SS energy: 12.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -1128.482042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.482042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.370902 (E_RNA)
where:
Base-Base interactions energy: -802.115
where: short stacking energy: -324.673
Base-Backbone interact. energy: -0.545
local terms energy: -329.711666
where:
bonds (distance) C4'-P energy: -52.839
bonds (distance) P-C4' energy: -54.955
flat angles C4'-P-C4' energy: -74.230
flat angles P-C4'-P energy: -48.631
tors. eta vs tors. theta energy: -99.056
Dist. restrs. and SS energy: 3.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -1077.694039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.694039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.832260 (E_RNA)
where:
Base-Base interactions energy: -767.656
where: short stacking energy: -310.754
Base-Backbone interact. energy: -2.492
local terms energy: -313.684244
where:
bonds (distance) C4'-P energy: -63.200
bonds (distance) P-C4' energy: -62.151
flat angles C4'-P-C4' energy: -60.571
flat angles P-C4'-P energy: -42.118
tors. eta vs tors. theta energy: -85.643
Dist. restrs. and SS energy: 6.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -1080.975645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.975645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.562166 (E_RNA)
where:
Base-Base interactions energy: -753.243
where: short stacking energy: -306.232
Base-Backbone interact. energy: -1.270
local terms energy: -330.049058
where:
bonds (distance) C4'-P energy: -66.237
bonds (distance) P-C4' energy: -63.217
flat angles C4'-P-C4' energy: -66.461
flat angles P-C4'-P energy: -46.831
tors. eta vs tors. theta energy: -87.302
Dist. restrs. and SS energy: 3.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -1008.520529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.520529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.793596 (E_RNA)
where:
Base-Base interactions energy: -721.907
where: short stacking energy: -284.918
Base-Backbone interact. energy: -1.077
local terms energy: -292.810211
where:
bonds (distance) C4'-P energy: -46.127
bonds (distance) P-C4' energy: -57.030
flat angles C4'-P-C4' energy: -60.665
flat angles P-C4'-P energy: -55.078
tors. eta vs tors. theta energy: -73.909
Dist. restrs. and SS energy: 7.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -1001.300105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.300105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.824021 (E_RNA)
where:
Base-Base interactions energy: -702.808
where: short stacking energy: -294.593
Base-Backbone interact. energy: -0.321
local terms energy: -306.695455
where:
bonds (distance) C4'-P energy: -64.155
bonds (distance) P-C4' energy: -65.039
flat angles C4'-P-C4' energy: -67.157
flat angles P-C4'-P energy: -33.012
tors. eta vs tors. theta energy: -77.333
Dist. restrs. and SS energy: 8.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -920.410254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.410254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.466922 (E_RNA)
where:
Base-Base interactions energy: -671.010
where: short stacking energy: -250.928
Base-Backbone interact. energy: -0.760
local terms energy: -256.697343
where:
bonds (distance) C4'-P energy: -38.770
bonds (distance) P-C4' energy: -59.615
flat angles C4'-P-C4' energy: -64.361
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -71.824
Dist. restrs. and SS energy: 8.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1244.991463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.991463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.232262 (E_RNA)
where:
Base-Base interactions energy: -893.920
where: short stacking energy: -352.614
Base-Backbone interact. energy: -0.717
local terms energy: -354.595599
where:
bonds (distance) C4'-P energy: -62.240
bonds (distance) P-C4' energy: -67.186
flat angles C4'-P-C4' energy: -75.266
flat angles P-C4'-P energy: -51.749
tors. eta vs tors. theta energy: -98.155
Dist. restrs. and SS energy: 4.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1216.787769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.787769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.182467 (E_RNA)
where:
Base-Base interactions energy: -876.076
where: short stacking energy: -368.480
Base-Backbone interact. energy: -0.923
local terms energy: -341.182981
where:
bonds (distance) C4'-P energy: -58.465
bonds (distance) P-C4' energy: -60.923
flat angles C4'-P-C4' energy: -67.704
flat angles P-C4'-P energy: -48.465
tors. eta vs tors. theta energy: -105.626
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: 3, replica: 1
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1148.180193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.180193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.069789 (E_RNA)
where:
Base-Base interactions energy: -827.344
where: short stacking energy: -329.298
Base-Backbone interact. energy: -1.285
local terms energy: -330.441163
where:
bonds (distance) C4'-P energy: -56.805
bonds (distance) P-C4' energy: -68.823
flat angles C4'-P-C4' energy: -75.977
flat angles P-C4'-P energy: -39.061
tors. eta vs tors. theta energy: -89.775
Dist. restrs. and SS energy: 10.890 (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: 10
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -1140.211838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.211838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.938024 (E_RNA)
where:
Base-Base interactions energy: -811.211
where: short stacking energy: -343.800
Base-Backbone interact. energy: 1.302
local terms energy: -336.029359
where:
bonds (distance) C4'-P energy: -55.311
bonds (distance) P-C4' energy: -70.448
flat angles C4'-P-C4' energy: -76.416
flat angles P-C4'-P energy: -43.592
tors. eta vs tors. theta energy: -90.263
Dist. restrs. and SS energy: 5.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1117.301123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.301123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.693789 (E_RNA)
where:
Base-Base interactions energy: -794.281
where: short stacking energy: -335.517
Base-Backbone interact. energy: -0.845
local terms energy: -325.567065
where:
bonds (distance) C4'-P energy: -62.757
bonds (distance) P-C4' energy: -57.804
flat angles C4'-P-C4' energy: -57.666
flat angles P-C4'-P energy: -54.024
tors. eta vs tors. theta energy: -93.316
Dist. restrs. and SS energy: 3.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -1082.052390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.052390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.767801 (E_RNA)
where:
Base-Base interactions energy: -765.578
where: short stacking energy: -322.438
Base-Backbone interact. energy: -0.822
local terms energy: -321.367836
where:
bonds (distance) C4'-P energy: -66.981
bonds (distance) P-C4' energy: -70.558
flat angles C4'-P-C4' energy: -63.216
flat angles P-C4'-P energy: -31.461
tors. eta vs tors. theta energy: -89.153
Dist. restrs. and SS energy: 5.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -1014.199190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.199190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.757952 (E_RNA)
where:
Base-Base interactions energy: -740.482
where: short stacking energy: -295.294
Base-Backbone interact. energy: -1.616
local terms energy: -279.659546
where:
bonds (distance) C4'-P energy: -51.723
bonds (distance) P-C4' energy: -52.547
flat angles C4'-P-C4' energy: -68.340
flat angles P-C4'-P energy: -33.219
tors. eta vs tors. theta energy: -73.830
Dist. restrs. and SS energy: 7.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -1009.703071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.703071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.669712 (E_RNA)
where:
Base-Base interactions energy: -719.664
where: short stacking energy: -277.442
Base-Backbone interact. energy: -0.249
local terms energy: -292.756314
where:
bonds (distance) C4'-P energy: -52.276
bonds (distance) P-C4' energy: -56.577
flat angles C4'-P-C4' energy: -60.443
flat angles P-C4'-P energy: -48.402
tors. eta vs tors. theta energy: -75.058
Dist. restrs. and SS energy: 2.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -970.619933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.619933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.250502 (E_RNA)
where:
Base-Base interactions energy: -695.869
where: short stacking energy: -275.669
Base-Backbone interact. energy: -2.108
local terms energy: -280.274049
where:
bonds (distance) C4'-P energy: -52.269
bonds (distance) P-C4' energy: -60.285
flat angles C4'-P-C4' energy: -64.399
flat angles P-C4'-P energy: -32.041
tors. eta vs tors. theta energy: -71.281
Dist. restrs. and SS energy: 7.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -902.671747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.671747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.056088 (E_RNA)
where:
Base-Base interactions energy: -633.037
where: short stacking energy: -255.271
Base-Backbone interact. energy: 1.175
local terms energy: -280.194134
where:
bonds (distance) C4'-P energy: -56.185
bonds (distance) P-C4' energy: -55.714
flat angles C4'-P-C4' energy: -58.960
flat angles P-C4'-P energy: -34.749
tors. eta vs tors. theta energy: -74.586
Dist. restrs. and SS energy: 9.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1253.128961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.128961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.171341 (E_RNA)
where:
Base-Base interactions energy: -888.030
where: short stacking energy: -358.335
Base-Backbone interact. energy: -2.733
local terms energy: -366.408077
where:
bonds (distance) C4'-P energy: -71.677
bonds (distance) P-C4' energy: -57.895
flat angles C4'-P-C4' energy: -78.860
flat angles P-C4'-P energy: -55.438
tors. eta vs tors. theta energy: -102.538
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: 2, replica: 7
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1254.638235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.638235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.193270 (E_RNA)
where:
Base-Base interactions energy: -880.215
where: short stacking energy: -377.907
Base-Backbone interact. energy: -1.045
local terms energy: -374.932627
where:
bonds (distance) C4'-P energy: -76.227
bonds (distance) P-C4' energy: -64.397
flat angles C4'-P-C4' energy: -73.410
flat angles P-C4'-P energy: -49.455
tors. eta vs tors. theta energy: -111.444
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1177.834341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.834341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.051420 (E_RNA)
where:
Base-Base interactions energy: -851.328
where: short stacking energy: -346.833
Base-Backbone interact. energy: -0.182
local terms energy: -337.541271
where:
bonds (distance) C4'-P energy: -60.714
bonds (distance) P-C4' energy: -58.843
flat angles C4'-P-C4' energy: -70.055
flat angles P-C4'-P energy: -52.470
tors. eta vs tors. theta energy: -95.459
Dist. restrs. and SS energy: 11.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1114.470863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.470863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.659410 (E_RNA)
where:
Base-Base interactions energy: -795.265
where: short stacking energy: -328.959
Base-Backbone interact. energy: 0.766
local terms energy: -323.159831
where:
bonds (distance) C4'-P energy: -54.584
bonds (distance) P-C4' energy: -59.871
flat angles C4'-P-C4' energy: -65.087
flat angles P-C4'-P energy: -51.442
tors. eta vs tors. theta energy: -92.177
Dist. restrs. and SS energy: 3.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -1153.782065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.782065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.146769 (E_RNA)
where:
Base-Base interactions energy: -838.205
where: short stacking energy: -343.981
Base-Backbone interact. energy: -0.415
local terms energy: -317.526795
where:
bonds (distance) C4'-P energy: -51.652
bonds (distance) P-C4' energy: -54.696
flat angles C4'-P-C4' energy: -69.093
flat angles P-C4'-P energy: -44.143
tors. eta vs tors. theta energy: -97.943
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: 6, replica: 4
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -1060.930776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.930776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.565836 (E_RNA)
where:
Base-Base interactions energy: -750.655
where: short stacking energy: -295.160
Base-Backbone interact. energy: -2.519
local terms energy: -317.392367
where:
bonds (distance) C4'-P energy: -57.867
bonds (distance) P-C4' energy: -51.238
flat angles C4'-P-C4' energy: -73.634
flat angles P-C4'-P energy: -47.829
tors. eta vs tors. theta energy: -86.824
Dist. restrs. and SS energy: 9.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -1080.713364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.713364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.899696 (E_RNA)
where:
Base-Base interactions energy: -768.972
where: short stacking energy: -302.657
Base-Backbone interact. energy: -1.141
local terms energy: -319.787085
where:
bonds (distance) C4'-P energy: -57.115
bonds (distance) P-C4' energy: -61.916
flat angles C4'-P-C4' energy: -71.758
flat angles P-C4'-P energy: -41.671
tors. eta vs tors. theta energy: -87.328
Dist. restrs. and SS energy: 9.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -1015.004210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.004210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.390462 (E_RNA)
where:
Base-Base interactions energy: -710.146
where: short stacking energy: -277.519
Base-Backbone interact. energy: -0.511
local terms energy: -312.733007
where:
bonds (distance) C4'-P energy: -57.189
bonds (distance) P-C4' energy: -67.714
flat angles C4'-P-C4' energy: -61.861
flat angles P-C4'-P energy: -47.229
tors. eta vs tors. theta energy: -78.739
Dist. restrs. and SS energy: 8.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -977.168875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.168875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.572559 (E_RNA)
where:
Base-Base interactions energy: -720.627
where: short stacking energy: -265.671
Base-Backbone interact. energy: -0.287
local terms energy: -259.659266
where:
bonds (distance) C4'-P energy: -49.104
bonds (distance) P-C4' energy: -58.477
flat angles C4'-P-C4' energy: -52.290
flat angles P-C4'-P energy: -29.901
tors. eta vs tors. theta energy: -69.887
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: 8
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -893.845287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.845287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.495807 (E_RNA)
where:
Base-Base interactions energy: -658.155
where: short stacking energy: -257.261
Base-Backbone interact. energy: -0.836
local terms energy: -242.504492
where:
bonds (distance) C4'-P energy: -62.546
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -58.989
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -70.626
Dist. restrs. and SS energy: 7.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1266.820860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.820860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.695978 (E_RNA)
where:
Base-Base interactions energy: -892.522
where: short stacking energy: -364.961
Base-Backbone interact. energy: 0.148
local terms energy: -378.321437
where:
bonds (distance) C4'-P energy: -69.244
bonds (distance) P-C4' energy: -71.801
flat angles C4'-P-C4' energy: -76.262
flat angles P-C4'-P energy: -57.637
tors. eta vs tors. theta energy: -103.377
Dist. restrs. and SS energy: 3.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1238.954593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.954593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.732473 (E_RNA)
where:
Base-Base interactions energy: -884.840
where: short stacking energy: -372.114
Base-Backbone interact. energy: -0.789
local terms energy: -355.103798
where:
bonds (distance) C4'-P energy: -63.135
bonds (distance) P-C4' energy: -60.122
flat angles C4'-P-C4' energy: -75.592
flat angles P-C4'-P energy: -49.466
tors. eta vs tors. theta energy: -106.789
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1160.424871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.424871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.441953 (E_RNA)
where:
Base-Base interactions energy: -824.118
where: short stacking energy: -330.049
Base-Backbone interact. energy: 0.622
local terms energy: -343.946111
where:
bonds (distance) C4'-P energy: -62.208
bonds (distance) P-C4' energy: -72.910
flat angles C4'-P-C4' energy: -75.213
flat angles P-C4'-P energy: -45.658
tors. eta vs tors. theta energy: -87.957
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: 4, replica: 10
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1134.344084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.344084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.064801 (E_RNA)
where:
Base-Base interactions energy: -797.981
where: short stacking energy: -340.247
Base-Backbone interact. energy: -0.221
local terms energy: -340.862392
where:
bonds (distance) C4'-P energy: -64.376
bonds (distance) P-C4' energy: -64.479
flat angles C4'-P-C4' energy: -71.868
flat angles P-C4'-P energy: -48.970
tors. eta vs tors. theta energy: -91.171
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: 5, replica: 9
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -1136.834153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.834153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.000255 (E_RNA)
where:
Base-Base interactions energy: -820.032
where: short stacking energy: -329.749
Base-Backbone interact. energy: -0.230
local terms energy: -318.738271
where:
bonds (distance) C4'-P energy: -54.850
bonds (distance) P-C4' energy: -59.559
flat angles C4'-P-C4' energy: -69.030
flat angles P-C4'-P energy: -44.368
tors. eta vs tors. theta energy: -90.932
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -1057.973835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.973835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.723816 (E_RNA)
where:
Base-Base interactions energy: -738.669
where: short stacking energy: -311.783
Base-Backbone interact. energy: -2.935
local terms energy: -328.119570
where:
bonds (distance) C4'-P energy: -66.465
bonds (distance) P-C4' energy: -57.777
flat angles C4'-P-C4' energy: -70.895
flat angles P-C4'-P energy: -51.631
tors. eta vs tors. theta energy: -81.352
Dist. restrs. and SS energy: 11.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -1068.258051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.258051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.366410 (E_RNA)
where:
Base-Base interactions energy: -776.363
where: short stacking energy: -310.984
Base-Backbone interact. energy: 0.530
local terms energy: -295.534083
where:
bonds (distance) C4'-P energy: -59.552
bonds (distance) P-C4' energy: -48.305
flat angles C4'-P-C4' energy: -64.486
flat angles P-C4'-P energy: -37.410
tors. eta vs tors. theta energy: -85.780
Dist. restrs. and SS energy: 3.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -1016.181826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.181826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.957449 (E_RNA)
where:
Base-Base interactions energy: -734.002
where: short stacking energy: -299.274
Base-Backbone interact. energy: -0.760
local terms energy: -295.195761
where:
bonds (distance) C4'-P energy: -56.182
bonds (distance) P-C4' energy: -59.447
flat angles C4'-P-C4' energy: -64.772
flat angles P-C4'-P energy: -32.560
tors. eta vs tors. theta energy: -82.236
Dist. restrs. and SS energy: 13.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -1002.458238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.458238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.485021 (E_RNA)
where:
Base-Base interactions energy: -718.687
where: short stacking energy: -280.902
Base-Backbone interact. energy: 0.206
local terms energy: -295.003943
where:
bonds (distance) C4'-P energy: -51.661
bonds (distance) P-C4' energy: -64.334
flat angles C4'-P-C4' energy: -65.910
flat angles P-C4'-P energy: -41.565
tors. eta vs tors. theta energy: -71.533
Dist. restrs. and SS energy: 11.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -879.986807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.986807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.373953 (E_RNA)
where:
Base-Base interactions energy: -641.514
where: short stacking energy: -252.850
Base-Backbone interact. energy: -0.693
local terms energy: -254.167215
where:
bonds (distance) C4'-P energy: -48.771
bonds (distance) P-C4' energy: -52.759
flat angles C4'-P-C4' energy: -53.824
flat angles P-C4'-P energy: -31.870
tors. eta vs tors. theta energy: -66.943
Dist. restrs. and SS energy: 16.387 (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: 6
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1265.301898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.301898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.752621 (E_RNA)
where:
Base-Base interactions energy: -903.086
where: short stacking energy: -359.927
Base-Backbone interact. energy: -0.702
local terms energy: -365.965538
where:
bonds (distance) C4'-P energy: -66.352
bonds (distance) P-C4' energy: -66.478
flat angles C4'-P-C4' energy: -77.612
flat angles P-C4'-P energy: -56.115
tors. eta vs tors. theta energy: -99.408
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: 2, replica: 7
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1236.175761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.175761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.261021 (E_RNA)
where:
Base-Base interactions energy: -871.672
where: short stacking energy: -373.522
Base-Backbone interact. energy: -1.848
local terms energy: -365.740938
where:
bonds (distance) C4'-P energy: -56.405
bonds (distance) P-C4' energy: -71.646
flat angles C4'-P-C4' energy: -79.670
flat angles P-C4'-P energy: -51.531
tors. eta vs tors. theta energy: -106.488
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: 3, replica: 1
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1164.755258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.755258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.556974 (E_RNA)
where:
Base-Base interactions energy: -828.182
where: short stacking energy: -323.649
Base-Backbone interact. energy: -0.913
local terms energy: -343.461138
where:
bonds (distance) C4'-P energy: -64.976
bonds (distance) P-C4' energy: -69.274
flat angles C4'-P-C4' energy: -73.540
flat angles P-C4'-P energy: -44.343
tors. eta vs tors. theta energy: -91.327
Dist. restrs. and SS energy: 7.802 (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: 9
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1165.919676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.919676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.899800 (E_RNA)
where:
Base-Base interactions energy: -832.398
where: short stacking energy: -337.520
Base-Backbone interact. energy: -1.577
local terms energy: -333.924568
where:
bonds (distance) C4'-P energy: -44.581
bonds (distance) P-C4' energy: -64.257
flat angles C4'-P-C4' energy: -71.635
flat angles P-C4'-P energy: -57.420
tors. eta vs tors. theta energy: -96.032
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: 5, replica: 10
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -1106.024813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.024813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.491568 (E_RNA)
where:
Base-Base interactions energy: -792.715
where: short stacking energy: -328.791
Base-Backbone interact. energy: 4.186
local terms energy: -318.962995
where:
bonds (distance) C4'-P energy: -48.623
bonds (distance) P-C4' energy: -56.920
flat angles C4'-P-C4' energy: -73.165
flat angles P-C4'-P energy: -49.826
tors. eta vs tors. theta energy: -90.430
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -1095.881402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.881402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.107734 (E_RNA)
where:
Base-Base interactions energy: -762.487
where: short stacking energy: -315.150
Base-Backbone interact. energy: -0.273
local terms energy: -339.348539
where:
bonds (distance) C4'-P energy: -56.842
bonds (distance) P-C4' energy: -65.016
flat angles C4'-P-C4' energy: -69.847
flat angles P-C4'-P energy: -53.782
tors. eta vs tors. theta energy: -93.861
Dist. restrs. and SS energy: 6.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -1080.511748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.511748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.013868 (E_RNA)
where:
Base-Base interactions energy: -765.015
where: short stacking energy: -310.611
Base-Backbone interact. energy: -1.047
local terms energy: -317.952547
where:
bonds (distance) C4'-P energy: -54.257
bonds (distance) P-C4' energy: -53.610
flat angles C4'-P-C4' energy: -68.590
flat angles P-C4'-P energy: -50.086
tors. eta vs tors. theta energy: -91.411
Dist. restrs. and SS energy: 3.502 (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: 5
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -1008.502863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.502863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.488550 (E_RNA)
where:
Base-Base interactions energy: -715.322
where: short stacking energy: -282.264
Base-Backbone interact. energy: -0.969
local terms energy: -301.198263
where:
bonds (distance) C4'-P energy: -56.910
bonds (distance) P-C4' energy: -59.478
flat angles C4'-P-C4' energy: -65.118
flat angles P-C4'-P energy: -44.870
tors. eta vs tors. theta energy: -74.822
Dist. restrs. and SS energy: 8.986 (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: 3
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -1003.319436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.319436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.666816 (E_RNA)
where:
Base-Base interactions energy: -726.603
where: short stacking energy: -292.219
Base-Backbone interact. energy: -0.785
local terms energy: -284.279737
where:
bonds (distance) C4'-P energy: -47.962
bonds (distance) P-C4' energy: -48.884
flat angles C4'-P-C4' energy: -59.959
flat angles P-C4'-P energy: -42.444
tors. eta vs tors. theta energy: -85.031
Dist. restrs. and SS energy: 8.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -879.945272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.945272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.397841 (E_RNA)
where:
Base-Base interactions energy: -634.571
where: short stacking energy: -249.046
Base-Backbone interact. energy: -0.682
local terms energy: -254.144904
where:
bonds (distance) C4'-P energy: -36.328
bonds (distance) P-C4' energy: -48.095
flat angles C4'-P-C4' energy: -56.217
flat angles P-C4'-P energy: -42.937
tors. eta vs tors. theta energy: -70.568
Dist. restrs. and SS energy: 9.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1262.191857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.191857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.365133 (E_RNA)
where:
Base-Base interactions energy: -893.431
where: short stacking energy: -350.186
Base-Backbone interact. energy: -0.230
local terms energy: -373.704610
where:
bonds (distance) C4'-P energy: -62.079
bonds (distance) P-C4' energy: -67.237
flat angles C4'-P-C4' energy: -84.038
flat angles P-C4'-P energy: -59.805
tors. eta vs tors. theta energy: -100.545
Dist. restrs. and SS energy: 5.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1251.297448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.297448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.427554 (E_RNA)
where:
Base-Base interactions energy: -886.710
where: short stacking energy: -366.904
Base-Backbone interact. energy: -0.845
local terms energy: -365.872306
where:
bonds (distance) C4'-P energy: -61.952
bonds (distance) P-C4' energy: -59.491
flat angles C4'-P-C4' energy: -82.405
flat angles P-C4'-P energy: -53.389
tors. eta vs tors. theta energy: -108.635
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: 3, replica: 9
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1196.854588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.854588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.262264 (E_RNA)
where:
Base-Base interactions energy: -847.243
where: short stacking energy: -337.667
Base-Backbone interact. energy: -0.823
local terms energy: -352.196510
where:
bonds (distance) C4'-P energy: -71.137
bonds (distance) P-C4' energy: -69.821
flat angles C4'-P-C4' energy: -71.078
flat angles P-C4'-P energy: -44.816
tors. eta vs tors. theta energy: -95.345
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: 4, replica: 1
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1149.523205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.523205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.598173 (E_RNA)
where:
Base-Base interactions energy: -836.891
where: short stacking energy: -337.274
Base-Backbone interact. energy: 0.038
local terms energy: -319.744527
where:
bonds (distance) C4'-P energy: -56.488
bonds (distance) P-C4' energy: -54.761
flat angles C4'-P-C4' energy: -65.174
flat angles P-C4'-P energy: -51.479
tors. eta vs tors. theta energy: -91.843
Dist. restrs. and SS energy: 7.075 (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: 2
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -1134.448405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.448405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.640735 (E_RNA)
where:
Base-Base interactions energy: -809.900
where: short stacking energy: -336.193
Base-Backbone interact. energy: -1.086
local terms energy: -326.654152
where:
bonds (distance) C4'-P energy: -57.642
bonds (distance) P-C4' energy: -67.867
flat angles C4'-P-C4' energy: -63.622
flat angles P-C4'-P energy: -40.978
tors. eta vs tors. theta energy: -96.546
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: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -1077.490844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.490844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.186382 (E_RNA)
where:
Base-Base interactions energy: -758.472
where: short stacking energy: -307.825
Base-Backbone interact. energy: 0.349
local terms energy: -324.062801
where:
bonds (distance) C4'-P energy: -69.507
bonds (distance) P-C4' energy: -59.447
flat angles C4'-P-C4' energy: -66.396
flat angles P-C4'-P energy: -44.408
tors. eta vs tors. theta energy: -84.306
Dist. restrs. and SS energy: 4.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -1061.011712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.011712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.052636 (E_RNA)
where:
Base-Base interactions energy: -763.422
where: short stacking energy: -320.519
Base-Backbone interact. energy: -0.384
local terms energy: -305.247030
where:
bonds (distance) C4'-P energy: -64.989
bonds (distance) P-C4' energy: -43.890
flat angles C4'-P-C4' energy: -66.611
flat angles P-C4'-P energy: -33.397
tors. eta vs tors. theta energy: -96.359
Dist. restrs. and SS energy: 8.041 (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: 5
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -1017.502415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.502415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.479360 (E_RNA)
where:
Base-Base interactions energy: -730.149
where: short stacking energy: -287.027
Base-Backbone interact. energy: -0.629
local terms energy: -297.701051
where:
bonds (distance) C4'-P energy: -48.247
bonds (distance) P-C4' energy: -56.713
flat angles C4'-P-C4' energy: -65.773
flat angles P-C4'-P energy: -50.983
tors. eta vs tors. theta energy: -75.985
Dist. restrs. and SS energy: 10.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -1007.531739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.531739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.130475 (E_RNA)
where:
Base-Base interactions energy: -743.600
where: short stacking energy: -297.898
Base-Backbone interact. energy: 1.643
local terms energy: -269.173637
where:
bonds (distance) C4'-P energy: -54.014
bonds (distance) P-C4' energy: -44.279
flat angles C4'-P-C4' energy: -59.554
flat angles P-C4'-P energy: -34.942
tors. eta vs tors. theta energy: -76.385
Dist. restrs. and SS energy: 3.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -870.702542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.702542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.733437 (E_RNA)
where:
Base-Base interactions energy: -635.486
where: short stacking energy: -248.349
Base-Backbone interact. energy: 3.117
local terms energy: -251.806780
where:
bonds (distance) C4'-P energy: -49.466
bonds (distance) P-C4' energy: -40.365
flat angles C4'-P-C4' energy: -59.884
flat angles P-C4'-P energy: -39.140
tors. eta vs tors. theta energy: -62.952
Dist. restrs. and SS energy: 13.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1252.664542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.664542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.914032 (E_RNA)
where:
Base-Base interactions energy: -890.592
where: short stacking energy: -347.524
Base-Backbone interact. energy: -2.633
local terms energy: -363.688446
where:
bonds (distance) C4'-P energy: -68.257
bonds (distance) P-C4' energy: -71.389
flat angles C4'-P-C4' energy: -67.751
flat angles P-C4'-P energy: -50.892
tors. eta vs tors. theta energy: -105.399
Dist. restrs. and SS energy: 4.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1254.790510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.790510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.033505 (E_RNA)
where:
Base-Base interactions energy: -872.555
where: short stacking energy: -369.445
Base-Backbone interact. energy: -1.254
local terms energy: -382.224240
where:
bonds (distance) C4'-P energy: -65.256
bonds (distance) P-C4' energy: -74.625
flat angles C4'-P-C4' energy: -74.472
flat angles P-C4'-P energy: -59.608
tors. eta vs tors. theta energy: -108.263
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1209.460363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.460363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.319658 (E_RNA)
where:
Base-Base interactions energy: -861.302
where: short stacking energy: -345.952
Base-Backbone interact. energy: 2.450
local terms energy: -352.467400
where:
bonds (distance) C4'-P energy: -52.450
bonds (distance) P-C4' energy: -66.860
flat angles C4'-P-C4' energy: -75.468
flat angles P-C4'-P energy: -59.545
tors. eta vs tors. theta energy: -98.144
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1152.177866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.177866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.741615 (E_RNA)
where:
Base-Base interactions energy: -820.204
where: short stacking energy: -328.171
Base-Backbone interact. energy: -1.221
local terms energy: -338.316951
where:
bonds (distance) C4'-P energy: -59.102
bonds (distance) P-C4' energy: -70.108
flat angles C4'-P-C4' energy: -73.582
flat angles P-C4'-P energy: -48.213
tors. eta vs tors. theta energy: -87.312
Dist. restrs. and SS energy: 7.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -1113.373581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.373581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.746665 (E_RNA)
where:
Base-Base interactions energy: -802.016
where: short stacking energy: -315.356
Base-Backbone interact. energy: -0.871
local terms energy: -312.859701
where:
bonds (distance) C4'-P energy: -54.624
bonds (distance) P-C4' energy: -56.114
flat angles C4'-P-C4' energy: -68.890
flat angles P-C4'-P energy: -48.925
tors. eta vs tors. theta energy: -84.307
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -1065.663366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.663366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.136073 (E_RNA)
where:
Base-Base interactions energy: -749.798
where: short stacking energy: -309.279
Base-Backbone interact. energy: -1.013
local terms energy: -322.324430
where:
bonds (distance) C4'-P energy: -59.506
bonds (distance) P-C4' energy: -58.423
flat angles C4'-P-C4' energy: -74.159
flat angles P-C4'-P energy: -39.754
tors. eta vs tors. theta energy: -90.482
Dist. restrs. and SS energy: 7.473 (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: 10
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -1050.564802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.564802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.279879 (E_RNA)
where:
Base-Base interactions energy: -762.079
where: short stacking energy: -306.773
Base-Backbone interact. energy: 2.038
local terms energy: -294.238541
where:
bonds (distance) C4'-P energy: -44.913
bonds (distance) P-C4' energy: -66.318
flat angles C4'-P-C4' energy: -68.368
flat angles P-C4'-P energy: -31.696
tors. eta vs tors. theta energy: -82.944
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -1038.501883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.501883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.066616 (E_RNA)
where:
Base-Base interactions energy: -743.065
where: short stacking energy: -305.044
Base-Backbone interact. energy: -0.619
local terms energy: -300.383190
where:
bonds (distance) C4'-P energy: -48.674
bonds (distance) P-C4' energy: -55.916
flat angles C4'-P-C4' energy: -74.486
flat angles P-C4'-P energy: -35.318
tors. eta vs tors. theta energy: -85.990
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: 5
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -980.477893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.477893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.140633 (E_RNA)
where:
Base-Base interactions energy: -741.504
where: short stacking energy: -301.235
Base-Backbone interact. energy: -0.793
local terms energy: -245.844108
where:
bonds (distance) C4'-P energy: -39.159
bonds (distance) P-C4' energy: -38.427
flat angles C4'-P-C4' energy: -65.429
flat angles P-C4'-P energy: -27.568
tors. eta vs tors. theta energy: -75.261
Dist. restrs. and SS energy: 7.663 (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: 8
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -894.402726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.402726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.011326 (E_RNA)
where:
Base-Base interactions energy: -640.855
where: short stacking energy: -233.865
Base-Backbone interact. energy: -0.733
local terms energy: -258.422799
where:
bonds (distance) C4'-P energy: -46.924
bonds (distance) P-C4' energy: -47.877
flat angles C4'-P-C4' energy: -46.736
flat angles P-C4'-P energy: -43.796
tors. eta vs tors. theta energy: -73.090
Dist. restrs. and SS energy: 5.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1292.473428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.473428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.958917 (E_RNA)
where:
Base-Base interactions energy: -909.352
where: short stacking energy: -379.270
Base-Backbone interact. energy: -0.163
local terms energy: -385.443315
where:
bonds (distance) C4'-P energy: -66.458
bonds (distance) P-C4' energy: -77.669
flat angles C4'-P-C4' energy: -73.940
flat angles P-C4'-P energy: -54.272
tors. eta vs tors. theta energy: -113.104
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: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1230.384576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.384576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.679956 (E_RNA)
where:
Base-Base interactions energy: -882.828
where: short stacking energy: -336.365
Base-Backbone interact. energy: -1.138
local terms energy: -350.713753
where:
bonds (distance) C4'-P energy: -59.233
bonds (distance) P-C4' energy: -65.601
flat angles C4'-P-C4' energy: -76.191
flat angles P-C4'-P energy: -53.692
tors. eta vs tors. theta energy: -95.997
Dist. restrs. and SS energy: 4.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1209.172188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.172188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.632933 (E_RNA)
where:
Base-Base interactions energy: -856.904
where: short stacking energy: -356.428
Base-Backbone interact. energy: -0.896
local terms energy: -353.833185
where:
bonds (distance) C4'-P energy: -66.367
bonds (distance) P-C4' energy: -57.884
flat angles C4'-P-C4' energy: -76.547
flat angles P-C4'-P energy: -56.356
tors. eta vs tors. theta energy: -96.679
Dist. restrs. and SS energy: 2.461 (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: 1
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1158.520199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.520199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.761259 (E_RNA)
where:
Base-Base interactions energy: -823.945
where: short stacking energy: -325.120
Base-Backbone interact. energy: -1.478
local terms energy: -339.337446
where:
bonds (distance) C4'-P energy: -66.682
bonds (distance) P-C4' energy: -65.604
flat angles C4'-P-C4' energy: -68.515
flat angles P-C4'-P energy: -49.543
tors. eta vs tors. theta energy: -88.993
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -1128.572300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.572300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.339083 (E_RNA)
where:
Base-Base interactions energy: -806.932
where: short stacking energy: -310.446
Base-Backbone interact. energy: -1.513
local terms energy: -323.894310
where:
bonds (distance) C4'-P energy: -64.948
bonds (distance) P-C4' energy: -56.755
flat angles C4'-P-C4' energy: -62.628
flat angles P-C4'-P energy: -52.358
tors. eta vs tors. theta energy: -87.205
Dist. restrs. and SS energy: 3.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -1062.463286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.463286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.060711 (E_RNA)
where:
Base-Base interactions energy: -774.078
where: short stacking energy: -315.838
Base-Backbone interact. energy: -1.110
local terms energy: -296.872536
where:
bonds (distance) C4'-P energy: -47.766
bonds (distance) P-C4' energy: -52.859
flat angles C4'-P-C4' energy: -64.983
flat angles P-C4'-P energy: -46.524
tors. eta vs tors. theta energy: -84.741
Dist. restrs. and SS energy: 9.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -1076.592049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.592049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.576611 (E_RNA)
where:
Base-Base interactions energy: -774.129
where: short stacking energy: -313.237
Base-Backbone interact. energy: -0.638
local terms energy: -303.809816
where:
bonds (distance) C4'-P energy: -62.317
bonds (distance) P-C4' energy: -64.939
flat angles C4'-P-C4' energy: -57.743
flat angles P-C4'-P energy: -36.867
tors. eta vs tors. theta energy: -81.944
Dist. restrs. and SS energy: 1.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -1019.371075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.371075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.972472 (E_RNA)
where:
Base-Base interactions energy: -729.092
where: short stacking energy: -286.217
Base-Backbone interact. energy: 0.192
local terms energy: -294.072526
where:
bonds (distance) C4'-P energy: -57.299
bonds (distance) P-C4' energy: -48.502
flat angles C4'-P-C4' energy: -68.568
flat angles P-C4'-P energy: -43.682
tors. eta vs tors. theta energy: -76.022
Dist. restrs. and SS energy: 3.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -980.064641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.064641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.699049 (E_RNA)
where:
Base-Base interactions energy: -694.273
where: short stacking energy: -279.878
Base-Backbone interact. energy: -0.804
local terms energy: -297.622122
where:
bonds (distance) C4'-P energy: -49.954
bonds (distance) P-C4' energy: -58.775
flat angles C4'-P-C4' energy: -68.867
flat angles P-C4'-P energy: -42.802
tors. eta vs tors. theta energy: -77.224
Dist. restrs. and SS energy: 12.634 (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: 8
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -958.060926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.060926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.068139 (E_RNA)
where:
Base-Base interactions energy: -703.800
where: short stacking energy: -274.580
Base-Backbone interact. energy: -0.397
local terms energy: -258.870373
where:
bonds (distance) C4'-P energy: -42.853
bonds (distance) P-C4' energy: -58.596
flat angles C4'-P-C4' energy: -61.090
flat angles P-C4'-P energy: -30.013
tors. eta vs tors. theta energy: -66.320
Dist. restrs. and SS energy: 5.007 (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: 7
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1283.293853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.293853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.210776 (E_RNA)
where:
Base-Base interactions energy: -890.828
where: short stacking energy: -360.384
Base-Backbone interact. energy: -0.843
local terms energy: -393.539221
where:
bonds (distance) C4'-P energy: -70.426
bonds (distance) P-C4' energy: -74.789
flat angles C4'-P-C4' energy: -83.026
flat angles P-C4'-P energy: -53.967
tors. eta vs tors. theta energy: -111.331
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: 2, replica: 6
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1221.639994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.639994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.574035 (E_RNA)
where:
Base-Base interactions energy: -863.172
where: short stacking energy: -337.207
Base-Backbone interact. energy: -1.004
local terms energy: -366.398214
where:
bonds (distance) C4'-P energy: -66.809
bonds (distance) P-C4' energy: -69.951
flat angles C4'-P-C4' energy: -79.375
flat angles P-C4'-P energy: -52.003
tors. eta vs tors. theta energy: -98.259
Dist. restrs. and SS energy: 8.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1179.083308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.083308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.403381 (E_RNA)
where:
Base-Base interactions energy: -834.992
where: short stacking energy: -342.498
Base-Backbone interact. energy: -0.086
local terms energy: -346.324776
where:
bonds (distance) C4'-P energy: -64.351
bonds (distance) P-C4' energy: -67.822
flat angles C4'-P-C4' energy: -68.902
flat angles P-C4'-P energy: -48.455
tors. eta vs tors. theta energy: -96.795
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1163.998124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.998124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.826050 (E_RNA)
where:
Base-Base interactions energy: -807.049
where: short stacking energy: -342.227
Base-Backbone interact. energy: 2.041
local terms energy: -364.817656
where:
bonds (distance) C4'-P energy: -74.474
bonds (distance) P-C4' energy: -68.355
flat angles C4'-P-C4' energy: -74.438
flat angles P-C4'-P energy: -47.734
tors. eta vs tors. theta energy: -99.817
Dist. restrs. and SS energy: 5.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -1115.261364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.261364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.859111 (E_RNA)
where:
Base-Base interactions energy: -790.768
where: short stacking energy: -315.920
Base-Backbone interact. energy: -1.227
local terms energy: -325.864227
where:
bonds (distance) C4'-P energy: -55.629
bonds (distance) P-C4' energy: -61.951
flat angles C4'-P-C4' energy: -75.320
flat angles P-C4'-P energy: -41.899
tors. eta vs tors. theta energy: -91.065
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: 6, replica: 3
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -1080.154033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.154033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.426694 (E_RNA)
where:
Base-Base interactions energy: -772.533
where: short stacking energy: -313.355
Base-Backbone interact. energy: -0.560
local terms energy: -310.333670
where:
bonds (distance) C4'-P energy: -62.253
bonds (distance) P-C4' energy: -68.205
flat angles C4'-P-C4' energy: -64.322
flat angles P-C4'-P energy: -35.329
tors. eta vs tors. theta energy: -80.224
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -1034.112592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.112592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.760675 (E_RNA)
where:
Base-Base interactions energy: -758.114
where: short stacking energy: -307.430
Base-Backbone interact. energy: -0.700
local terms energy: -279.946701
where:
bonds (distance) C4'-P energy: -51.722
bonds (distance) P-C4' energy: -45.467
flat angles C4'-P-C4' energy: -68.107
flat angles P-C4'-P energy: -41.161
tors. eta vs tors. theta energy: -73.490
Dist. restrs. and SS energy: 4.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -1011.668860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.668860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.008563 (E_RNA)
where:
Base-Base interactions energy: -735.471
where: short stacking energy: -282.400
Base-Backbone interact. energy: -1.515
local terms energy: -280.022171
where:
bonds (distance) C4'-P energy: -53.151
bonds (distance) P-C4' energy: -56.679
flat angles C4'-P-C4' energy: -54.216
flat angles P-C4'-P energy: -37.302
tors. eta vs tors. theta energy: -78.675
Dist. restrs. and SS energy: 5.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -1020.681139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.681139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.234746 (E_RNA)
where:
Base-Base interactions energy: -726.867
where: short stacking energy: -268.885
Base-Backbone interact. energy: -0.539
local terms energy: -300.828208
where:
bonds (distance) C4'-P energy: -62.409
bonds (distance) P-C4' energy: -49.062
flat angles C4'-P-C4' energy: -68.562
flat angles P-C4'-P energy: -38.877
tors. eta vs tors. theta energy: -81.918
Dist. restrs. and SS energy: 7.554 (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: 8
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -903.146360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.146360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.064805 (E_RNA)
where:
Base-Base interactions energy: -643.571
where: short stacking energy: -233.107
Base-Backbone interact. energy: 2.221
local terms energy: -268.714301
where:
bonds (distance) C4'-P energy: -51.582
bonds (distance) P-C4' energy: -60.391
flat angles C4'-P-C4' energy: -57.745
flat angles P-C4'-P energy: -35.612
tors. eta vs tors. theta energy: -63.385
Dist. restrs. and SS energy: 6.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1293.039216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.039216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.069082 (E_RNA)
where:
Base-Base interactions energy: -916.288
where: short stacking energy: -389.014
Base-Backbone interact. energy: -0.287
local terms energy: -377.494529
where:
bonds (distance) C4'-P energy: -61.940
bonds (distance) P-C4' energy: -63.585
flat angles C4'-P-C4' energy: -78.091
flat angles P-C4'-P energy: -60.413
tors. eta vs tors. theta energy: -113.465
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1226.424116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.424116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.108776 (E_RNA)
where:
Base-Base interactions energy: -869.430
where: short stacking energy: -350.989
Base-Backbone interact. energy: 2.327
local terms energy: -364.006071
where:
bonds (distance) C4'-P energy: -68.058
bonds (distance) P-C4' energy: -64.132
flat angles C4'-P-C4' energy: -73.652
flat angles P-C4'-P energy: -61.738
tors. eta vs tors. theta energy: -96.427
Dist. restrs. and SS energy: 4.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1201.451678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.451678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.398198 (E_RNA)
where:
Base-Base interactions energy: -846.576
where: short stacking energy: -366.586
Base-Backbone interact. energy: -0.399
local terms energy: -357.423311
where:
bonds (distance) C4'-P energy: -70.115
bonds (distance) P-C4' energy: -64.808
flat angles C4'-P-C4' energy: -73.032
flat angles P-C4'-P energy: -51.722
tors. eta vs tors. theta energy: -97.746
Dist. restrs. and SS energy: 2.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1155.358746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.358746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.015906 (E_RNA)
where:
Base-Base interactions energy: -811.034
where: short stacking energy: -317.052
Base-Backbone interact. energy: 2.345
local terms energy: -352.326513
where:
bonds (distance) C4'-P energy: -68.366
bonds (distance) P-C4' energy: -65.426
flat angles C4'-P-C4' energy: -73.926
flat angles P-C4'-P energy: -50.547
tors. eta vs tors. theta energy: -94.062
Dist. restrs. and SS energy: 5.657 (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: 3
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -1113.912495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.912495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.393419 (E_RNA)
where:
Base-Base interactions energy: -791.223
where: short stacking energy: -319.296
Base-Backbone interact. energy: 1.005
local terms energy: -326.175706
where:
bonds (distance) C4'-P energy: -65.028
bonds (distance) P-C4' energy: -64.423
flat angles C4'-P-C4' energy: -71.907
flat angles P-C4'-P energy: -41.072
tors. eta vs tors. theta energy: -83.746
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -1092.855763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.855763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.383445 (E_RNA)
where:
Base-Base interactions energy: -789.492
where: short stacking energy: -299.638
Base-Backbone interact. energy: -0.120
local terms energy: -308.771885
where:
bonds (distance) C4'-P energy: -64.866
bonds (distance) P-C4' energy: -43.026
flat angles C4'-P-C4' energy: -67.139
flat angles P-C4'-P energy: -46.199
tors. eta vs tors. theta energy: -87.544
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: 7, replica: 4
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -1044.921690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.921690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.999152 (E_RNA)
where:
Base-Base interactions energy: -761.773
where: short stacking energy: -307.004
Base-Backbone interact. energy: -1.380
local terms energy: -284.845677
where:
bonds (distance) C4'-P energy: -50.077
bonds (distance) P-C4' energy: -60.611
flat angles C4'-P-C4' energy: -54.089
flat angles P-C4'-P energy: -46.940
tors. eta vs tors. theta energy: -73.128
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: 8, replica: 10
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -1024.463716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.463716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.040862 (E_RNA)
where:
Base-Base interactions energy: -727.843
where: short stacking energy: -288.029
Base-Backbone interact. energy: -0.790
local terms energy: -303.407642
where:
bonds (distance) C4'-P energy: -57.941
bonds (distance) P-C4' energy: -54.543
flat angles C4'-P-C4' energy: -66.778
flat angles P-C4'-P energy: -46.089
tors. eta vs tors. theta energy: -78.057
Dist. restrs. and SS energy: 7.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -1004.254880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.254880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.700338 (E_RNA)
where:
Base-Base interactions energy: -727.165
where: short stacking energy: -284.435
Base-Backbone interact. energy: -1.746
local terms energy: -284.789263
where:
bonds (distance) C4'-P energy: -59.087
bonds (distance) P-C4' energy: -48.885
flat angles C4'-P-C4' energy: -63.538
flat angles P-C4'-P energy: -27.864
tors. eta vs tors. theta energy: -85.416
Dist. restrs. and SS energy: 9.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -965.866594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.866594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.923383 (E_RNA)
where:
Base-Base interactions energy: -688.488
where: short stacking energy: -273.293
Base-Backbone interact. energy: -0.470
local terms energy: -286.965655
where:
bonds (distance) C4'-P energy: -56.557
bonds (distance) P-C4' energy: -64.311
flat angles C4'-P-C4' energy: -55.684
flat angles P-C4'-P energy: -33.259
tors. eta vs tors. theta energy: -77.154
Dist. restrs. and SS energy: 10.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1281.694329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.694329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.852977 (E_RNA)
where:
Base-Base interactions energy: -905.057
where: short stacking energy: -373.434
Base-Backbone interact. energy: -0.072
local terms energy: -378.724057
where:
bonds (distance) C4'-P energy: -73.006
bonds (distance) P-C4' energy: -70.878
flat angles C4'-P-C4' energy: -73.823
flat angles P-C4'-P energy: -52.319
tors. eta vs tors. theta energy: -108.697
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1222.609314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.609314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.662397 (E_RNA)
where:
Base-Base interactions energy: -866.052
where: short stacking energy: -346.244
Base-Backbone interact. energy: -0.214
local terms energy: -360.396150
where:
bonds (distance) C4'-P energy: -63.099
bonds (distance) P-C4' energy: -70.325
flat angles C4'-P-C4' energy: -68.613
flat angles P-C4'-P energy: -58.347
tors. eta vs tors. theta energy: -100.013
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1187.242973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.242973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.885649 (E_RNA)
where:
Base-Base interactions energy: -860.150
where: short stacking energy: -356.714
Base-Backbone interact. energy: 0.308
local terms energy: -331.043129
where:
bonds (distance) C4'-P energy: -53.108
bonds (distance) P-C4' energy: -61.272
flat angles C4'-P-C4' energy: -72.516
flat angles P-C4'-P energy: -46.354
tors. eta vs tors. theta energy: -97.794
Dist. restrs. and SS energy: 3.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1150.488876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.488876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.046275 (E_RNA)
where:
Base-Base interactions energy: -816.674
where: short stacking energy: -325.939
Base-Backbone interact. energy: -0.191
local terms energy: -338.181161
where:
bonds (distance) C4'-P energy: -51.871
bonds (distance) P-C4' energy: -68.396
flat angles C4'-P-C4' energy: -75.184
flat angles P-C4'-P energy: -50.941
tors. eta vs tors. theta energy: -91.790
Dist. restrs. and SS energy: 4.557 (S_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: 35
Temperature: 1.100000
Total energy: -1115.997189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.997189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.402956 (E_RNA)
where:
Base-Base interactions energy: -792.449
where: short stacking energy: -346.565
Base-Backbone interact. energy: 1.072
local terms energy: -328.025707
where:
bonds (distance) C4'-P energy: -53.711
bonds (distance) P-C4' energy: -70.874
flat angles C4'-P-C4' energy: -65.595
flat angles P-C4'-P energy: -39.771
tors. eta vs tors. theta energy: -98.074
Dist. restrs. and SS energy: 3.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -1112.811046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.811046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.031992 (E_RNA)
where:
Base-Base interactions energy: -800.861
where: short stacking energy: -310.677
Base-Backbone interact. energy: 0.199
local terms energy: -317.369785
where:
bonds (distance) C4'-P energy: -51.537
bonds (distance) P-C4' energy: -58.440
flat angles C4'-P-C4' energy: -69.541
flat angles P-C4'-P energy: -40.937
tors. eta vs tors. theta energy: -96.914
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -1055.352776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.352776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.925184 (E_RNA)
where:
Base-Base interactions energy: -746.937
where: short stacking energy: -295.692
Base-Backbone interact. energy: -0.962
local terms energy: -313.026198
where:
bonds (distance) C4'-P energy: -60.356
bonds (distance) P-C4' energy: -67.411
flat angles C4'-P-C4' energy: -59.494
flat angles P-C4'-P energy: -42.163
tors. eta vs tors. theta energy: -83.602
Dist. restrs. and SS energy: 5.572 (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: 8
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -1023.389538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.389538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.176938 (E_RNA)
where:
Base-Base interactions energy: -717.799
where: short stacking energy: -287.871
Base-Backbone interact. energy: 3.851
local terms energy: -315.228957
where:
bonds (distance) C4'-P energy: -64.487
bonds (distance) P-C4' energy: -65.138
flat angles C4'-P-C4' energy: -70.970
flat angles P-C4'-P energy: -44.366
tors. eta vs tors. theta energy: -70.267
Dist. restrs. and SS energy: 5.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -989.599917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.599917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.898649 (E_RNA)
where:
Base-Base interactions energy: -711.672
where: short stacking energy: -269.666
Base-Backbone interact. energy: 3.559
local terms energy: -285.785635
where:
bonds (distance) C4'-P energy: -49.518
bonds (distance) P-C4' energy: -44.352
flat angles C4'-P-C4' energy: -74.545
flat angles P-C4'-P energy: -35.073
tors. eta vs tors. theta energy: -82.298
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: 10, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -963.456474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.456474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.771250 (E_RNA)
where:
Base-Base interactions energy: -670.134
where: short stacking energy: -266.128
Base-Backbone interact. energy: -0.140
local terms energy: -305.537242
where:
bonds (distance) C4'-P energy: -62.473
bonds (distance) P-C4' energy: -68.586
flat angles C4'-P-C4' energy: -60.274
flat angles P-C4'-P energy: -39.086
tors. eta vs tors. theta energy: -75.118
Dist. restrs. and SS energy: 12.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1298.737088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.737088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.467947 (E_RNA)
where:
Base-Base interactions energy: -909.909
where: short stacking energy: -391.853
Base-Backbone interact. energy: -1.941
local terms energy: -388.618438
where:
bonds (distance) C4'-P energy: -70.965
bonds (distance) P-C4' energy: -70.789
flat angles C4'-P-C4' energy: -77.314
flat angles P-C4'-P energy: -53.263
tors. eta vs tors. theta energy: -116.288
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: 2, replica: 6
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1223.081424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.081424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.327951 (E_RNA)
where:
Base-Base interactions energy: -870.797
where: short stacking energy: -341.708
Base-Backbone interact. energy: -0.679
local terms energy: -358.852176
where:
bonds (distance) C4'-P energy: -62.524
bonds (distance) P-C4' energy: -71.057
flat angles C4'-P-C4' energy: -80.931
flat angles P-C4'-P energy: -46.260
tors. eta vs tors. theta energy: -98.080
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: 3, replica: 9
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1189.904789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.904789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.882725 (E_RNA)
where:
Base-Base interactions energy: -841.839
where: short stacking energy: -350.917
Base-Backbone interact. energy: -3.981
local terms energy: -347.062083
where:
bonds (distance) C4'-P energy: -51.543
bonds (distance) P-C4' energy: -72.398
flat angles C4'-P-C4' energy: -81.288
flat angles P-C4'-P energy: -43.748
tors. eta vs tors. theta energy: -98.086
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1146.355475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.355475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.842459 (E_RNA)
where:
Base-Base interactions energy: -831.560
where: short stacking energy: -332.076
Base-Backbone interact. energy: 0.514
local terms energy: -317.796812
where:
bonds (distance) C4'-P energy: -57.524
bonds (distance) P-C4' energy: -66.819
flat angles C4'-P-C4' energy: -61.311
flat angles P-C4'-P energy: -43.969
tors. eta vs tors. theta energy: -88.174
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -1109.496533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.496533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.545695 (E_RNA)
where:
Base-Base interactions energy: -787.042
where: short stacking energy: -319.318
Base-Backbone interact. energy: -0.469
local terms energy: -323.034100
where:
bonds (distance) C4'-P energy: -52.399
bonds (distance) P-C4' energy: -69.733
flat angles C4'-P-C4' energy: -68.502
flat angles P-C4'-P energy: -51.711
tors. eta vs tors. theta energy: -80.689
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -1084.574112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.574112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.586923 (E_RNA)
where:
Base-Base interactions energy: -776.826
where: short stacking energy: -326.385
Base-Backbone interact. energy: -2.498
local terms energy: -312.133248
where:
bonds (distance) C4'-P energy: -52.728
bonds (distance) P-C4' energy: -63.878
flat angles C4'-P-C4' energy: -55.337
flat angles P-C4'-P energy: -49.012
tors. eta vs tors. theta energy: -91.178
Dist. restrs. and SS energy: 6.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -1097.941262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.941262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.624495 (E_RNA)
where:
Base-Base interactions energy: -775.112
where: short stacking energy: -320.078
Base-Backbone interact. energy: -1.088
local terms energy: -327.424920
where:
bonds (distance) C4'-P energy: -58.827
bonds (distance) P-C4' energy: -67.404
flat angles C4'-P-C4' energy: -77.085
flat angles P-C4'-P energy: -41.838
tors. eta vs tors. theta energy: -82.271
Dist. restrs. and SS energy: 5.683 (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: 36
Temperature: 1.250000
Total energy: -1024.355809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.355809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.324842 (E_RNA)
where:
Base-Base interactions energy: -740.397
where: short stacking energy: -291.996
Base-Backbone interact. energy: -1.140
local terms energy: -288.787254
where:
bonds (distance) C4'-P energy: -42.419
bonds (distance) P-C4' energy: -63.248
flat angles C4'-P-C4' energy: -60.800
flat angles P-C4'-P energy: -42.485
tors. eta vs tors. theta energy: -79.835
Dist. restrs. and SS energy: 5.969 (S_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: 36
Temperature: 1.300000
Total energy: -1001.804792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.804792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.320166 (E_RNA)
where:
Base-Base interactions energy: -728.503
where: short stacking energy: -299.362
Base-Backbone interact. energy: -0.214
local terms energy: -281.602547
where:
bonds (distance) C4'-P energy: -44.828
bonds (distance) P-C4' energy: -51.108
flat angles C4'-P-C4' energy: -63.163
flat angles P-C4'-P energy: -43.573
tors. eta vs tors. theta energy: -78.930
Dist. restrs. and SS energy: 8.515 (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: 36
Temperature: 1.350000
Total energy: -952.758867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.758867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.382348 (E_RNA)
where:
Base-Base interactions energy: -678.197
where: short stacking energy: -283.772
Base-Backbone interact. energy: -0.039
local terms energy: -279.146498
where:
bonds (distance) C4'-P energy: -52.146
bonds (distance) P-C4' energy: -52.942
flat angles C4'-P-C4' energy: -61.215
flat angles P-C4'-P energy: -32.575
tors. eta vs tors. theta energy: -80.268
Dist. restrs. and SS energy: 4.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1289.964562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.964562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.626388 (E_RNA)
where:
Base-Base interactions energy: -911.326
where: short stacking energy: -393.234
Base-Backbone interact. energy: 1.520
local terms energy: -382.820144
where:
bonds (distance) C4'-P energy: -66.356
bonds (distance) P-C4' energy: -67.233
flat angles C4'-P-C4' energy: -82.807
flat angles P-C4'-P energy: -48.633
tors. eta vs tors. theta energy: -117.791
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1220.580467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.580467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.862718 (E_RNA)
where:
Base-Base interactions energy: -867.153
where: short stacking energy: -370.425
Base-Backbone interact. energy: -1.413
local terms energy: -353.296404
where:
bonds (distance) C4'-P energy: -65.073
bonds (distance) P-C4' energy: -65.306
flat angles C4'-P-C4' energy: -71.785
flat angles P-C4'-P energy: -52.268
tors. eta vs tors. theta energy: -98.864
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1214.130952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.130952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.003987 (E_RNA)
where:
Base-Base interactions energy: -858.928
where: short stacking energy: -336.524
Base-Backbone interact. energy: -1.523
local terms energy: -358.552629
where:
bonds (distance) C4'-P energy: -65.226
bonds (distance) P-C4' energy: -66.063
flat angles C4'-P-C4' energy: -79.960
flat angles P-C4'-P energy: -49.419
tors. eta vs tors. theta energy: -97.884
Dist. restrs. and SS energy: 4.873 (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: 3
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1129.121857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.121857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.336503 (E_RNA)
where:
Base-Base interactions energy: -811.512
where: short stacking energy: -319.903
Base-Backbone interact. energy: 5.414
local terms energy: -329.238595
where:
bonds (distance) C4'-P energy: -57.448
bonds (distance) P-C4' energy: -59.632
flat angles C4'-P-C4' energy: -73.652
flat angles P-C4'-P energy: -52.645
tors. eta vs tors. theta energy: -85.861
Dist. restrs. and SS energy: 6.215 (S_DIST_RNA)
chem. 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: -1142.699364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.699364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.365115 (E_RNA)
where:
Base-Base interactions energy: -835.396
where: short stacking energy: -336.250
Base-Backbone interact. energy: -1.475
local terms energy: -310.494246
where:
bonds (distance) C4'-P energy: -54.259
bonds (distance) P-C4' energy: -54.627
flat angles C4'-P-C4' energy: -71.394
flat angles P-C4'-P energy: -41.169
tors. eta vs tors. theta energy: -89.045
Dist. restrs. and SS energy: 4.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -1098.285671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.285671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.395969 (E_RNA)
where:
Base-Base interactions energy: -787.150
where: short stacking energy: -345.618
Base-Backbone interact. energy: 1.502
local terms energy: -315.748139
where:
bonds (distance) C4'-P energy: -47.606
bonds (distance) P-C4' energy: -61.336
flat angles C4'-P-C4' energy: -71.105
flat angles P-C4'-P energy: -44.074
tors. eta vs tors. theta energy: -91.627
Dist. restrs. and SS energy: 3.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -1084.688908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.688908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.902617 (E_RNA)
where:
Base-Base interactions energy: -785.855
where: short stacking energy: -320.178
Base-Backbone interact. energy: -1.778
local terms energy: -307.268722
where:
bonds (distance) C4'-P energy: -51.899
bonds (distance) P-C4' energy: -56.688
flat angles C4'-P-C4' energy: -61.302
flat angles P-C4'-P energy: -48.352
tors. eta vs tors. theta energy: -89.027
Dist. restrs. and SS energy: 10.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -1020.182976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.182976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.964464 (E_RNA)
where:
Base-Base interactions energy: -733.954
where: short stacking energy: -307.829
Base-Backbone interact. energy: -1.058
local terms energy: -289.951740
where:
bonds (distance) C4'-P energy: -54.733
bonds (distance) P-C4' energy: -60.415
flat angles C4'-P-C4' energy: -72.222
flat angles P-C4'-P energy: -28.542
tors. eta vs tors. theta energy: -74.039
Dist. restrs. and SS energy: 4.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -1033.568901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.568901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.494798 (E_RNA)
where:
Base-Base interactions energy: -750.787
where: short stacking energy: -305.069
Base-Backbone interact. energy: 3.304
local terms energy: -294.011455
where:
bonds (distance) C4'-P energy: -57.749
bonds (distance) P-C4' energy: -51.058
flat angles C4'-P-C4' energy: -65.917
flat angles P-C4'-P energy: -39.709
tors. eta vs tors. theta energy: -79.578
Dist. restrs. and SS energy: 7.926 (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: 5
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -950.853199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.853199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.786220 (E_RNA)
where:
Base-Base interactions energy: -670.802
where: short stacking energy: -257.611
Base-Backbone interact. energy: -1.389
local terms energy: -285.595894
where:
bonds (distance) C4'-P energy: -66.861
bonds (distance) P-C4' energy: -54.121
flat angles C4'-P-C4' energy: -46.394
flat angles P-C4'-P energy: -39.819
tors. eta vs tors. theta energy: -78.401
Dist. restrs. and SS energy: 6.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1273.158249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.158249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.496613 (E_RNA)
where:
Base-Base interactions energy: -900.959
where: short stacking energy: -382.757
Base-Backbone interact. energy: -1.374
local terms energy: -372.163596
where:
bonds (distance) C4'-P energy: -62.497
bonds (distance) P-C4' energy: -65.459
flat angles C4'-P-C4' energy: -76.438
flat angles P-C4'-P energy: -54.561
tors. eta vs tors. theta energy: -113.209
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: 2, replica: 9
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1225.409024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.409024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.502890 (E_RNA)
where:
Base-Base interactions energy: -865.097
where: short stacking energy: -362.594
Base-Backbone interact. energy: -0.640
local terms energy: -361.766363
where:
bonds (distance) C4'-P energy: -56.662
bonds (distance) P-C4' energy: -70.115
flat angles C4'-P-C4' energy: -76.783
flat angles P-C4'-P energy: -54.537
tors. eta vs tors. theta energy: -103.669
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1216.823367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.823367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.669982 (E_RNA)
where:
Base-Base interactions energy: -873.955
where: short stacking energy: -351.289
Base-Backbone interact. energy: -0.966
local terms energy: -347.749112
where:
bonds (distance) C4'-P energy: -58.812
bonds (distance) P-C4' energy: -64.656
flat angles C4'-P-C4' energy: -73.947
flat angles P-C4'-P energy: -49.145
tors. eta vs tors. theta energy: -101.190
Dist. restrs. and SS energy: 5.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1153.955633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.955633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.212500 (E_RNA)
where:
Base-Base interactions energy: -812.888
where: short stacking energy: -335.312
Base-Backbone interact. energy: -0.148
local terms energy: -344.176732
where:
bonds (distance) C4'-P energy: -63.061
bonds (distance) P-C4' energy: -65.016
flat angles C4'-P-C4' energy: -79.072
flat angles P-C4'-P energy: -48.336
tors. eta vs tors. theta energy: -88.692
Dist. restrs. and SS energy: 3.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -1152.189115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.189115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.854676 (E_RNA)
where:
Base-Base interactions energy: -815.644
where: short stacking energy: -324.670
Base-Backbone interact. energy: 0.291
local terms energy: -339.502135
where:
bonds (distance) C4'-P energy: -59.530
bonds (distance) P-C4' energy: -62.848
flat angles C4'-P-C4' energy: -73.730
flat angles P-C4'-P energy: -45.205
tors. eta vs tors. theta energy: -98.189
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -1106.711402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.711402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.492207 (E_RNA)
where:
Base-Base interactions energy: -782.504
where: short stacking energy: -316.804
Base-Backbone interact. energy: -0.634
local terms energy: -326.354468
where:
bonds (distance) C4'-P energy: -58.819
bonds (distance) P-C4' energy: -60.483
flat angles C4'-P-C4' energy: -71.070
flat angles P-C4'-P energy: -51.355
tors. eta vs tors. theta energy: -84.626
Dist. restrs. and SS energy: 2.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -1079.057555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.057555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.769544 (E_RNA)
where:
Base-Base interactions energy: -763.766
where: short stacking energy: -304.352
Base-Backbone interact. energy: -0.972
local terms energy: -317.031582
where:
bonds (distance) C4'-P energy: -62.924
bonds (distance) P-C4' energy: -69.116
flat angles C4'-P-C4' energy: -65.786
flat angles P-C4'-P energy: -45.446
tors. eta vs tors. theta energy: -73.761
Dist. restrs. and SS energy: 2.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -1044.328626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.328626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.016147 (E_RNA)
where:
Base-Base interactions energy: -767.882
where: short stacking energy: -312.347
Base-Backbone interact. energy: -0.327
local terms energy: -281.807907
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -57.417
flat angles C4'-P-C4' energy: -71.654
flat angles P-C4'-P energy: -40.136
tors. eta vs tors. theta energy: -86.264
Dist. restrs. and SS energy: 5.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -976.244522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.244522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.129028 (E_RNA)
where:
Base-Base interactions energy: -698.776
where: short stacking energy: -271.703
Base-Backbone interact. energy: -1.172
local terms energy: -285.180894
where:
bonds (distance) C4'-P energy: -66.884
bonds (distance) P-C4' energy: -43.080
flat angles C4'-P-C4' energy: -63.035
flat angles P-C4'-P energy: -41.624
tors. eta vs tors. theta energy: -70.559
Dist. restrs. and SS energy: 8.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -966.815148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.815148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.002043 (E_RNA)
where:
Base-Base interactions energy: -706.899
where: short stacking energy: -303.910
Base-Backbone interact. energy: -1.516
local terms energy: -266.587492
where:
bonds (distance) C4'-P energy: -45.188
bonds (distance) P-C4' energy: -41.429
flat angles C4'-P-C4' energy: -60.043
flat angles P-C4'-P energy: -42.978
tors. eta vs tors. theta energy: -76.949
Dist. restrs. and SS energy: 8.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1274.275588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.275588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.728883 (E_RNA)
where:
Base-Base interactions energy: -892.463
where: short stacking energy: -364.067
Base-Backbone interact. energy: -0.072
local terms energy: -383.193758
where:
bonds (distance) C4'-P energy: -67.261
bonds (distance) P-C4' energy: -76.562
flat angles C4'-P-C4' energy: -77.740
flat angles P-C4'-P energy: -56.459
tors. eta vs tors. theta energy: -105.172
Dist. restrs. and SS energy: 1.453 (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: 6
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1239.021373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.021373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.276741 (E_RNA)
where:
Base-Base interactions energy: -891.013
where: short stacking energy: -345.402
Base-Backbone interact. energy: -2.564
local terms energy: -349.699733
where:
bonds (distance) C4'-P energy: -71.767
bonds (distance) P-C4' energy: -62.006
flat angles C4'-P-C4' energy: -76.123
flat angles P-C4'-P energy: -45.402
tors. eta vs tors. theta energy: -94.401
Dist. restrs. and SS energy: 4.255 (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: 9
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1211.000072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.000072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.170493 (E_RNA)
where:
Base-Base interactions energy: -870.364
where: short stacking energy: -362.517
Base-Backbone interact. energy: 0.309
local terms energy: -342.115436
where:
bonds (distance) C4'-P energy: -58.973
bonds (distance) P-C4' energy: -64.729
flat angles C4'-P-C4' energy: -71.433
flat angles P-C4'-P energy: -48.824
tors. eta vs tors. theta energy: -98.157
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1153.515481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.515481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.452591 (E_RNA)
where:
Base-Base interactions energy: -814.088
where: short stacking energy: -325.114
Base-Backbone interact. energy: -0.612
local terms energy: -343.752167
where:
bonds (distance) C4'-P energy: -58.502
bonds (distance) P-C4' energy: -68.060
flat angles C4'-P-C4' energy: -67.711
flat angles P-C4'-P energy: -52.156
tors. eta vs tors. theta energy: -97.323
Dist. restrs. and SS energy: 4.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1104.667105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.667105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.427811 (E_RNA)
where:
Base-Base interactions energy: -786.569
where: short stacking energy: -336.357
Base-Backbone interact. energy: -0.178
local terms energy: -320.680751
where:
bonds (distance) C4'-P energy: -54.427
bonds (distance) P-C4' energy: -65.093
flat angles C4'-P-C4' energy: -67.718
flat angles P-C4'-P energy: -44.762
tors. eta vs tors. theta energy: -88.680
Dist. restrs. and SS energy: 2.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -1118.097131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.097131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.558838 (E_RNA)
where:
Base-Base interactions energy: -804.327
where: short stacking energy: -328.524
Base-Backbone interact. energy: -1.003
local terms energy: -318.229006
where:
bonds (distance) C4'-P energy: -38.388
bonds (distance) P-C4' energy: -66.618
flat angles C4'-P-C4' energy: -68.978
flat angles P-C4'-P energy: -51.081
tors. eta vs tors. theta energy: -93.164
Dist. restrs. and SS energy: 5.462 (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: 39
Temperature: 1.200000
Total energy: -1048.635655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.635655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.652144 (E_RNA)
where:
Base-Base interactions energy: -747.750
where: short stacking energy: -294.539
Base-Backbone interact. energy: 0.529
local terms energy: -309.431244
where:
bonds (distance) C4'-P energy: -62.125
bonds (distance) P-C4' energy: -55.717
flat angles C4'-P-C4' energy: -69.734
flat angles P-C4'-P energy: -39.869
tors. eta vs tors. theta energy: -81.987
Dist. restrs. and SS energy: 8.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -1056.072100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.072100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.984028 (E_RNA)
where:
Base-Base interactions energy: -750.516
where: short stacking energy: -303.659
Base-Backbone interact. energy: -0.917
local terms energy: -309.551170
where:
bonds (distance) C4'-P energy: -55.620
bonds (distance) P-C4' energy: -61.664
flat angles C4'-P-C4' energy: -67.995
flat angles P-C4'-P energy: -38.686
tors. eta vs tors. theta energy: -85.585
Dist. restrs. and SS energy: 4.912 (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: 10
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -989.146450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.146450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.116670 (E_RNA)
where:
Base-Base interactions energy: -683.453
where: short stacking energy: -274.545
Base-Backbone interact. energy: 0.070
local terms energy: -311.733787
where:
bonds (distance) C4'-P energy: -55.652
bonds (distance) P-C4' energy: -70.126
flat angles C4'-P-C4' energy: -67.643
flat angles P-C4'-P energy: -51.223
tors. eta vs tors. theta energy: -67.089
Dist. restrs. and SS energy: 5.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -912.883301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.883301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.878874 (E_RNA)
where:
Base-Base interactions energy: -649.653
where: short stacking energy: -274.104
Base-Backbone interact. energy: -0.278
local terms energy: -275.947399
where:
bonds (distance) C4'-P energy: -52.279
bonds (distance) P-C4' energy: -61.630
flat angles C4'-P-C4' energy: -60.716
flat angles P-C4'-P energy: -29.140
tors. eta vs tors. theta energy: -72.182
Dist. restrs. and SS energy: 12.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1277.939372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.939372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.731933 (E_RNA)
where:
Base-Base interactions energy: -895.456
where: short stacking energy: -371.698
Base-Backbone interact. energy: -0.659
local terms energy: -384.617078
where:
bonds (distance) C4'-P energy: -66.492
bonds (distance) P-C4' energy: -73.888
flat angles C4'-P-C4' energy: -79.938
flat angles P-C4'-P energy: -55.273
tors. eta vs tors. theta energy: -109.026
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1231.627166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.627166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.789751 (E_RNA)
where:
Base-Base interactions energy: -872.788
where: short stacking energy: -349.917
Base-Backbone interact. energy: -2.641
local terms energy: -360.360094
where:
bonds (distance) C4'-P energy: -64.641
bonds (distance) P-C4' energy: -59.184
flat angles C4'-P-C4' energy: -74.460
flat angles P-C4'-P energy: -57.790
tors. eta vs tors. theta energy: -104.284
Dist. restrs. and SS energy: 4.163 (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: 9
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1213.917105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.917105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.394110 (E_RNA)
where:
Base-Base interactions energy: -836.053
where: short stacking energy: -348.989
Base-Backbone interact. energy: -1.098
local terms energy: -380.243525
where:
bonds (distance) C4'-P energy: -77.772
bonds (distance) P-C4' energy: -65.895
flat angles C4'-P-C4' energy: -76.506
flat angles P-C4'-P energy: -57.657
tors. eta vs tors. theta energy: -102.413
Dist. restrs. and SS energy: 3.477 (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: 1
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -1171.376445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.376445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.213015 (E_RNA)
where:
Base-Base interactions energy: -844.276
where: short stacking energy: -340.757
Base-Backbone interact. energy: -0.973
local terms energy: -331.841812
where:
bonds (distance) C4'-P energy: -54.358
bonds (distance) P-C4' energy: -66.488
flat angles C4'-P-C4' energy: -63.445
flat angles P-C4'-P energy: -57.389
tors. eta vs tors. theta energy: -90.162
Dist. restrs. and SS energy: 4.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1117.108815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.108815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.170678 (E_RNA)
where:
Base-Base interactions energy: -795.744
where: short stacking energy: -325.144
Base-Backbone interact. energy: -0.041
local terms energy: -326.385899
where:
bonds (distance) C4'-P energy: -60.734
bonds (distance) P-C4' energy: -58.980
flat angles C4'-P-C4' energy: -75.968
flat angles P-C4'-P energy: -41.487
tors. eta vs tors. theta energy: -89.217
Dist. restrs. and SS energy: 5.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -1105.628347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.628347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.740214 (E_RNA)
where:
Base-Base interactions energy: -801.273
where: short stacking energy: -325.595
Base-Backbone interact. energy: 1.197
local terms energy: -309.664602
where:
bonds (distance) C4'-P energy: -48.140
bonds (distance) P-C4' energy: -63.952
flat angles C4'-P-C4' energy: -65.980
flat angles P-C4'-P energy: -40.268
tors. eta vs tors. theta energy: -91.324
Dist. restrs. and SS energy: 4.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -1069.421066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.421066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.046909 (E_RNA)
where:
Base-Base interactions energy: -771.696
where: short stacking energy: -310.517
Base-Backbone interact. energy: -1.815
local terms energy: -300.535896
where:
bonds (distance) C4'-P energy: -51.220
bonds (distance) P-C4' energy: -63.325
flat angles C4'-P-C4' energy: -58.800
flat angles P-C4'-P energy: -40.089
tors. eta vs tors. theta energy: -87.103
Dist. restrs. and SS energy: 4.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -1043.229924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.229924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.443213 (E_RNA)
where:
Base-Base interactions energy: -745.871
where: short stacking energy: -293.670
Base-Backbone interact. energy: 0.572
local terms energy: -308.144042
where:
bonds (distance) C4'-P energy: -36.493
bonds (distance) P-C4' energy: -61.983
flat angles C4'-P-C4' energy: -79.625
flat angles P-C4'-P energy: -42.737
tors. eta vs tors. theta energy: -87.307
Dist. restrs. and SS energy: 10.213 (S_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: 40
Temperature: 1.300000
Total energy: -997.390622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.390622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.002006 (E_RNA)
where:
Base-Base interactions energy: -701.610
where: short stacking energy: -285.717
Base-Backbone interact. energy: 2.506
local terms energy: -305.898346
where:
bonds (distance) C4'-P energy: -47.876
bonds (distance) P-C4' energy: -68.521
flat angles C4'-P-C4' energy: -67.978
flat angles P-C4'-P energy: -42.723
tors. eta vs tors. theta energy: -78.801
Dist. restrs. and SS energy: 7.611 (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: 40
Temperature: 1.350000
Total energy: -938.100181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.100181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.554401 (E_RNA)
where:
Base-Base interactions energy: -673.011
where: short stacking energy: -257.076
Base-Backbone interact. energy: -0.633
local terms energy: -270.910758
where:
bonds (distance) C4'-P energy: -56.693
bonds (distance) P-C4' energy: -58.746
flat angles C4'-P-C4' energy: -57.896
flat angles P-C4'-P energy: -30.670
tors. eta vs tors. theta energy: -66.906
Dist. restrs. and SS energy: 6.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1277.824418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.824418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.366018 (E_RNA)
where:
Base-Base interactions energy: -899.229
where: short stacking energy: -380.617
Base-Backbone interact. energy: -1.399
local terms energy: -379.738752
where:
bonds (distance) C4'-P energy: -68.169
bonds (distance) P-C4' energy: -69.328
flat angles C4'-P-C4' energy: -78.397
flat angles P-C4'-P energy: -54.769
tors. eta vs tors. theta energy: -109.075
Dist. restrs. and SS energy: 2.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1235.175286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.175286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.359291 (E_RNA)
where:
Base-Base interactions energy: -869.893
where: short stacking energy: -361.168
Base-Backbone interact. energy: 1.057
local terms energy: -368.523256
where:
bonds (distance) C4'-P energy: -65.067
bonds (distance) P-C4' energy: -69.784
flat angles C4'-P-C4' energy: -79.559
flat angles P-C4'-P energy: -46.892
tors. eta vs tors. theta energy: -107.221
Dist. restrs. and SS energy: 2.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1194.751604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.751604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.223120 (E_RNA)
where:
Base-Base interactions energy: -844.553
where: short stacking energy: -336.951
Base-Backbone interact. energy: -1.688
local terms energy: -352.981290
where:
bonds (distance) C4'-P energy: -65.769
bonds (distance) P-C4' energy: -70.650
flat angles C4'-P-C4' energy: -75.371
flat angles P-C4'-P energy: -44.874
tors. eta vs tors. theta energy: -96.317
Dist. restrs. and SS energy: 4.472 (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: 1
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1144.613046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.613046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.333556 (E_RNA)
where:
Base-Base interactions energy: -812.941
where: short stacking energy: -322.633
Base-Backbone interact. energy: -1.200
local terms energy: -335.191801
where:
bonds (distance) C4'-P energy: -57.787
bonds (distance) P-C4' energy: -66.835
flat angles C4'-P-C4' energy: -66.537
flat angles P-C4'-P energy: -50.336
tors. eta vs tors. theta energy: -93.697
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: 5, replica: 3
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1143.645579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.645579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.502925 (E_RNA)
where:
Base-Base interactions energy: -796.563
where: short stacking energy: -338.028
Base-Backbone interact. energy: -0.985
local terms energy: -352.955741
where:
bonds (distance) C4'-P energy: -64.864
bonds (distance) P-C4' energy: -62.099
flat angles C4'-P-C4' energy: -82.496
flat angles P-C4'-P energy: -52.426
tors. eta vs tors. theta energy: -91.070
Dist. restrs. and SS energy: 6.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -1093.175256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.175256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.422926 (E_RNA)
where:
Base-Base interactions energy: -783.040
where: short stacking energy: -329.051
Base-Backbone interact. energy: 0.517
local terms energy: -319.776909
where:
bonds (distance) C4'-P energy: -53.259
bonds (distance) P-C4' energy: -60.922
flat angles C4'-P-C4' energy: -63.437
flat angles P-C4'-P energy: -47.755
tors. eta vs tors. theta energy: -94.403
Dist. restrs. and SS energy: 7.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -1066.165443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.165443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.699103 (E_RNA)
where:
Base-Base interactions energy: -760.105
where: short stacking energy: -318.582
Base-Backbone interact. energy: -0.888
local terms energy: -307.705889
where:
bonds (distance) C4'-P energy: -59.188
bonds (distance) P-C4' energy: -54.153
flat angles C4'-P-C4' energy: -67.778
flat angles P-C4'-P energy: -38.653
tors. eta vs tors. theta energy: -87.934
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: 10
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -1035.476279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.476279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.101711 (E_RNA)
where:
Base-Base interactions energy: -748.236
where: short stacking energy: -298.569
Base-Backbone interact. energy: -1.573
local terms energy: -293.292810
where:
bonds (distance) C4'-P energy: -47.851
bonds (distance) P-C4' energy: -55.464
flat angles C4'-P-C4' energy: -70.977
flat angles P-C4'-P energy: -41.121
tors. eta vs tors. theta energy: -77.880
Dist. restrs. and SS energy: 7.625 (S_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: 41
Temperature: 1.300000
Total energy: -1019.105729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.105729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.538873 (E_RNA)
where:
Base-Base interactions energy: -725.541
where: short stacking energy: -283.809
Base-Backbone interact. energy: 0.256
local terms energy: -299.253969
where:
bonds (distance) C4'-P energy: -62.329
bonds (distance) P-C4' energy: -57.882
flat angles C4'-P-C4' energy: -59.019
flat angles P-C4'-P energy: -38.281
tors. eta vs tors. theta energy: -81.743
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -982.729569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.729569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.641011 (E_RNA)
where:
Base-Base interactions energy: -710.566
where: short stacking energy: -273.891
Base-Backbone interact. energy: -1.086
local terms energy: -279.988682
where:
bonds (distance) C4'-P energy: -50.729
bonds (distance) P-C4' energy: -50.913
flat angles C4'-P-C4' energy: -57.270
flat angles P-C4'-P energy: -41.388
tors. eta vs tors. theta energy: -79.689
Dist. restrs. and SS energy: 8.911 (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: 7
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1283.630059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.630059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.236282 (E_RNA)
where:
Base-Base interactions energy: -908.710
where: short stacking energy: -387.537
Base-Backbone interact. energy: -0.494
local terms energy: -376.032631
where:
bonds (distance) C4'-P energy: -63.085
bonds (distance) P-C4' energy: -71.909
flat angles C4'-P-C4' energy: -75.874
flat angles P-C4'-P energy: -57.270
tors. eta vs tors. theta energy: -107.894
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1231.267701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.267701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.900788 (E_RNA)
where:
Base-Base interactions energy: -881.161
where: short stacking energy: -375.384
Base-Backbone interact. energy: 0.548
local terms energy: -353.287853
where:
bonds (distance) C4'-P energy: -68.450
bonds (distance) P-C4' energy: -67.939
flat angles C4'-P-C4' energy: -66.954
flat angles P-C4'-P energy: -42.643
tors. eta vs tors. theta energy: -107.301
Dist. restrs. and SS energy: 2.633 (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: 6
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1192.568684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.568684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.730147 (E_RNA)
where:
Base-Base interactions energy: -864.737
where: short stacking energy: -358.514
Base-Backbone interact. energy: 1.241
local terms energy: -333.234517
where:
bonds (distance) C4'-P energy: -56.812
bonds (distance) P-C4' energy: -58.514
flat angles C4'-P-C4' energy: -73.621
flat angles P-C4'-P energy: -50.413
tors. eta vs tors. theta energy: -93.875
Dist. restrs. and SS energy: 4.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1164.621661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.621661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.924665 (E_RNA)
where:
Base-Base interactions energy: -835.256
where: short stacking energy: -336.972
Base-Backbone interact. energy: -0.068
local terms energy: -334.600678
where:
bonds (distance) C4'-P energy: -49.536
bonds (distance) P-C4' energy: -69.983
flat angles C4'-P-C4' energy: -65.085
flat angles P-C4'-P energy: -47.515
tors. eta vs tors. theta energy: -102.482
Dist. restrs. and SS energy: 5.303 (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: 3
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1135.145174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.145174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.578259 (E_RNA)
where:
Base-Base interactions energy: -813.901
where: short stacking energy: -338.254
Base-Backbone interact. energy: -0.007
local terms energy: -327.670971
where:
bonds (distance) C4'-P energy: -66.061
bonds (distance) P-C4' energy: -66.607
flat angles C4'-P-C4' energy: -61.912
flat angles P-C4'-P energy: -40.730
tors. eta vs tors. theta energy: -92.361
Dist. restrs. and SS energy: 6.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -1085.847317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.847317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.319217 (E_RNA)
where:
Base-Base interactions energy: -776.817
where: short stacking energy: -306.690
Base-Backbone interact. energy: 0.204
local terms energy: -313.706254
where:
bonds (distance) C4'-P energy: -61.577
bonds (distance) P-C4' energy: -60.821
flat angles C4'-P-C4' energy: -58.276
flat angles P-C4'-P energy: -45.083
tors. eta vs tors. theta energy: -87.950
Dist. restrs. and SS energy: 4.472 (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: 4
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -1060.201032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.201032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.767478 (E_RNA)
where:
Base-Base interactions energy: -764.388
where: short stacking energy: -302.901
Base-Backbone interact. energy: 3.759
local terms energy: -302.137971
where:
bonds (distance) C4'-P energy: -44.464
bonds (distance) P-C4' energy: -68.182
flat angles C4'-P-C4' energy: -60.187
flat angles P-C4'-P energy: -42.382
tors. eta vs tors. theta energy: -86.923
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -1010.065368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.065368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.831385 (E_RNA)
where:
Base-Base interactions energy: -723.952
where: short stacking energy: -300.720
Base-Backbone interact. energy: 2.389
local terms energy: -294.268386
where:
bonds (distance) C4'-P energy: -58.667
bonds (distance) P-C4' energy: -51.540
flat angles C4'-P-C4' energy: -74.209
flat angles P-C4'-P energy: -41.633
tors. eta vs tors. theta energy: -68.219
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -1016.347172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.347172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.274058 (E_RNA)
where:
Base-Base interactions energy: -729.140
where: short stacking energy: -306.477
Base-Backbone interact. energy: -0.167
local terms energy: -292.967314
where:
bonds (distance) C4'-P energy: -48.466
bonds (distance) P-C4' energy: -61.526
flat angles C4'-P-C4' energy: -64.920
flat angles P-C4'-P energy: -39.164
tors. eta vs tors. theta energy: -78.891
Dist. restrs. and SS energy: 5.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -929.179246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.179246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.802750 (E_RNA)
where:
Base-Base interactions energy: -672.339
where: short stacking energy: -264.390
Base-Backbone interact. energy: 0.624
local terms energy: -262.087919
where:
bonds (distance) C4'-P energy: -41.303
bonds (distance) P-C4' energy: -63.510
flat angles C4'-P-C4' energy: -48.084
flat angles P-C4'-P energy: -36.887
tors. eta vs tors. theta energy: -72.304
Dist. restrs. and SS energy: 4.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1266.977925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.977925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.703254 (E_RNA)
where:
Base-Base interactions energy: -886.296
where: short stacking energy: -372.598
Base-Backbone interact. energy: -0.779
local terms energy: -380.628511
where:
bonds (distance) C4'-P energy: -67.415
bonds (distance) P-C4' energy: -64.515
flat angles C4'-P-C4' energy: -83.186
flat angles P-C4'-P energy: -55.828
tors. eta vs tors. theta energy: -109.684
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: 2, replica: 6
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1236.677911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.677911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.946697 (E_RNA)
where:
Base-Base interactions energy: -878.853
where: short stacking energy: -367.499
Base-Backbone interact. energy: -2.044
local terms energy: -362.049640
where:
bonds (distance) C4'-P energy: -59.250
bonds (distance) P-C4' energy: -69.275
flat angles C4'-P-C4' energy: -69.734
flat angles P-C4'-P energy: -59.326
tors. eta vs tors. theta energy: -104.465
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: 3, replica: 9
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1206.004067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.004067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.937328 (E_RNA)
where:
Base-Base interactions energy: -867.403
where: short stacking energy: -342.111
Base-Backbone interact. energy: -0.207
local terms energy: -340.327492
where:
bonds (distance) C4'-P energy: -61.291
bonds (distance) P-C4' energy: -58.549
flat angles C4'-P-C4' energy: -76.417
flat angles P-C4'-P energy: -50.072
tors. eta vs tors. theta energy: -93.998
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: 4, replica: 1
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1176.135490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.135490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.661234 (E_RNA)
where:
Base-Base interactions energy: -857.887
where: short stacking energy: -347.426
Base-Backbone interact. energy: -0.691
local terms energy: -323.083203
where:
bonds (distance) C4'-P energy: -47.870
bonds (distance) P-C4' energy: -65.844
flat angles C4'-P-C4' energy: -65.163
flat angles P-C4'-P energy: -49.409
tors. eta vs tors. theta energy: -94.796
Dist. restrs. and SS energy: 5.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1119.230012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.230012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.832030 (E_RNA)
where:
Base-Base interactions energy: -811.480
where: short stacking energy: -325.992
Base-Backbone interact. energy: 1.449
local terms energy: -311.801265
where:
bonds (distance) C4'-P energy: -45.805
bonds (distance) P-C4' energy: -69.338
flat angles C4'-P-C4' energy: -64.014
flat angles P-C4'-P energy: -47.479
tors. eta vs tors. theta energy: -85.166
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: 6, replica: 4
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -1085.889411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.889411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.259406 (E_RNA)
where:
Base-Base interactions energy: -753.804
where: short stacking energy: -304.597
Base-Backbone interact. energy: -1.367
local terms energy: -335.088798
where:
bonds (distance) C4'-P energy: -62.115
bonds (distance) P-C4' energy: -56.172
flat angles C4'-P-C4' energy: -76.344
flat angles P-C4'-P energy: -53.341
tors. eta vs tors. theta energy: -87.116
Dist. restrs. and SS energy: 4.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -1023.682891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.682891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.296527 (E_RNA)
where:
Base-Base interactions energy: -714.588
where: short stacking energy: -278.728
Base-Backbone interact. energy: -1.441
local terms energy: -312.267910
where:
bonds (distance) C4'-P energy: -66.920
bonds (distance) P-C4' energy: -58.643
flat angles C4'-P-C4' energy: -61.046
flat angles P-C4'-P energy: -46.763
tors. eta vs tors. theta energy: -78.896
Dist. restrs. and SS energy: 4.614 (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: 8
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -1037.519203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.519203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.055631 (E_RNA)
where:
Base-Base interactions energy: -733.403
where: short stacking energy: -302.551
Base-Backbone interact. energy: -0.418
local terms energy: -311.234276
where:
bonds (distance) C4'-P energy: -60.798
bonds (distance) P-C4' energy: -58.600
flat angles C4'-P-C4' energy: -62.626
flat angles P-C4'-P energy: -44.196
tors. eta vs tors. theta energy: -85.014
Dist. restrs. and SS energy: 7.536 (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: 10
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -980.388172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.388172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.285851 (E_RNA)
where:
Base-Base interactions energy: -713.031
where: short stacking energy: -279.568
Base-Backbone interact. energy: 2.378
local terms energy: -275.632377
where:
bonds (distance) C4'-P energy: -49.552
bonds (distance) P-C4' energy: -54.853
flat angles C4'-P-C4' energy: -53.526
flat angles P-C4'-P energy: -41.662
tors. eta vs tors. theta energy: -76.040
Dist. restrs. and SS energy: 5.898 (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: 43
Temperature: 1.350000
Total energy: -970.100128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.100128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.592788 (E_RNA)
where:
Base-Base interactions energy: -681.532
where: short stacking energy: -263.962
Base-Backbone interact. energy: -1.338
local terms energy: -295.722564
where:
bonds (distance) C4'-P energy: -57.512
bonds (distance) P-C4' energy: -55.595
flat angles C4'-P-C4' energy: -67.308
flat angles P-C4'-P energy: -37.684
tors. eta vs tors. theta energy: -77.622
Dist. restrs. and SS energy: 8.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1280.690493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.690493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.002119 (E_RNA)
where:
Base-Base interactions energy: -912.191
where: short stacking energy: -393.092
Base-Backbone interact. energy: -2.094
local terms energy: -366.717469
where:
bonds (distance) C4'-P energy: -71.225
bonds (distance) P-C4' energy: -63.886
flat angles C4'-P-C4' energy: -68.916
flat angles P-C4'-P energy: -49.939
tors. eta vs tors. theta energy: -112.752
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1210.628833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.628833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.879804 (E_RNA)
where:
Base-Base interactions energy: -854.760
where: short stacking energy: -356.131
Base-Backbone interact. energy: -0.680
local terms energy: -359.439630
where:
bonds (distance) C4'-P energy: -64.017
bonds (distance) P-C4' energy: -72.990
flat angles C4'-P-C4' energy: -73.139
flat angles P-C4'-P energy: -49.858
tors. eta vs tors. theta energy: -99.436
Dist. restrs. and SS energy: 4.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1203.670686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.670686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.698119 (E_RNA)
where:
Base-Base interactions energy: -860.618
where: short stacking energy: -348.753
Base-Backbone interact. energy: -0.479
local terms energy: -344.601443
where:
bonds (distance) C4'-P energy: -64.097
bonds (distance) P-C4' energy: -56.263
flat angles C4'-P-C4' energy: -78.144
flat angles P-C4'-P energy: -49.722
tors. eta vs tors. theta energy: -96.375
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1160.979131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.979131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.762113 (E_RNA)
where:
Base-Base interactions energy: -829.482
where: short stacking energy: -335.052
Base-Backbone interact. energy: -2.137
local terms energy: -334.143255
where:
bonds (distance) C4'-P energy: -55.823
bonds (distance) P-C4' energy: -65.726
flat angles C4'-P-C4' energy: -73.503
flat angles P-C4'-P energy: -46.706
tors. eta vs tors. theta energy: -92.386
Dist. restrs. and SS energy: 4.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -1126.524413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.524413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.331722 (E_RNA)
where:
Base-Base interactions energy: -800.265
where: short stacking energy: -325.611
Base-Backbone interact. energy: 0.394
local terms energy: -328.461542
where:
bonds (distance) C4'-P energy: -62.764
bonds (distance) P-C4' energy: -60.730
flat angles C4'-P-C4' energy: -72.724
flat angles P-C4'-P energy: -44.085
tors. eta vs tors. theta energy: -88.158
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -1079.284117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.284117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.478671 (E_RNA)
where:
Base-Base interactions energy: -775.644
where: short stacking energy: -321.672
Base-Backbone interact. energy: -0.595
local terms energy: -307.239207
where:
bonds (distance) C4'-P energy: -62.038
bonds (distance) P-C4' energy: -47.514
flat angles C4'-P-C4' energy: -72.784
flat angles P-C4'-P energy: -45.272
tors. eta vs tors. theta energy: -79.631
Dist. restrs. and SS energy: 4.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -1069.209376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.209376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.239050 (E_RNA)
where:
Base-Base interactions energy: -776.819
where: short stacking energy: -298.606
Base-Backbone interact. energy: 2.526
local terms energy: -300.945987
where:
bonds (distance) C4'-P energy: -51.707
bonds (distance) P-C4' energy: -63.628
flat angles C4'-P-C4' energy: -62.591
flat angles P-C4'-P energy: -39.912
tors. eta vs tors. theta energy: -83.109
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: 8, replica: 2
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -1017.787247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.787247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.195059 (E_RNA)
where:
Base-Base interactions energy: -736.468
where: short stacking energy: -299.026
Base-Backbone interact. energy: -0.542
local terms energy: -293.457053
where:
bonds (distance) C4'-P energy: -51.171
bonds (distance) P-C4' energy: -54.968
flat angles C4'-P-C4' energy: -66.608
flat angles P-C4'-P energy: -36.186
tors. eta vs tors. theta energy: -84.524
Dist. restrs. and SS energy: 12.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -997.957075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.957075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.156557 (E_RNA)
where:
Base-Base interactions energy: -705.825
where: short stacking energy: -290.314
Base-Backbone interact. energy: -4.443
local terms energy: -293.888591
where:
bonds (distance) C4'-P energy: -52.916
bonds (distance) P-C4' energy: -56.112
flat angles C4'-P-C4' energy: -67.703
flat angles P-C4'-P energy: -41.501
tors. eta vs tors. theta energy: -75.656
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: 44
Temperature: 1.350000
Total energy: -985.782095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.782095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.342444 (E_RNA)
where:
Base-Base interactions energy: -692.091
where: short stacking energy: -267.323
Base-Backbone interact. energy: -0.787
local terms energy: -297.464525
where:
bonds (distance) C4'-P energy: -46.688
bonds (distance) P-C4' energy: -66.218
flat angles C4'-P-C4' energy: -63.959
flat angles P-C4'-P energy: -40.576
tors. eta vs tors. theta energy: -80.024
Dist. restrs. and SS energy: 4.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1307.609940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.609940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.448714 (E_RNA)
where:
Base-Base interactions energy: -907.319
where: short stacking energy: -380.214
Base-Backbone interact. energy: -1.530
local terms energy: -400.599998
where:
bonds (distance) C4'-P energy: -68.936
bonds (distance) P-C4' energy: -76.101
flat angles C4'-P-C4' energy: -75.803
flat angles P-C4'-P energy: -61.998
tors. eta vs tors. theta energy: -117.762
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1221.786777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.786777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.196970 (E_RNA)
where:
Base-Base interactions energy: -858.442
where: short stacking energy: -341.975
Base-Backbone interact. energy: -0.572
local terms energy: -371.183643
where:
bonds (distance) C4'-P energy: -68.139
bonds (distance) P-C4' energy: -66.548
flat angles C4'-P-C4' energy: -82.736
flat angles P-C4'-P energy: -58.318
tors. eta vs tors. theta energy: -95.442
Dist. restrs. and SS energy: 8.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1236.955520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.955520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.001201 (E_RNA)
where:
Base-Base interactions energy: -885.418
where: short stacking energy: -364.085
Base-Backbone interact. energy: -1.297
local terms energy: -352.285550
where:
bonds (distance) C4'-P energy: -63.319
bonds (distance) P-C4' energy: -56.376
flat angles C4'-P-C4' energy: -71.643
flat angles P-C4'-P energy: -58.100
tors. eta vs tors. theta energy: -102.848
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -1147.614928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.614928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.291835 (E_RNA)
where:
Base-Base interactions energy: -825.409
where: short stacking energy: -344.602
Base-Backbone interact. energy: 1.528
local terms energy: -329.410268
where:
bonds (distance) C4'-P energy: -53.802
bonds (distance) P-C4' energy: -62.677
flat angles C4'-P-C4' energy: -69.592
flat angles P-C4'-P energy: -49.824
tors. eta vs tors. theta energy: -93.515
Dist. restrs. and SS energy: 5.677 (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: 4
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -1107.760856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.760856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.041566 (E_RNA)
where:
Base-Base interactions energy: -794.715
where: short stacking energy: -318.767
Base-Backbone interact. energy: -2.091
local terms energy: -314.236110
where:
bonds (distance) C4'-P energy: -61.945
bonds (distance) P-C4' energy: -70.012
flat angles C4'-P-C4' energy: -64.742
flat angles P-C4'-P energy: -34.835
tors. eta vs tors. theta energy: -82.702
Dist. restrs. and SS energy: 3.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -1107.483656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.483656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.604863 (E_RNA)
where:
Base-Base interactions energy: -775.968
where: short stacking energy: -325.355
Base-Backbone interact. energy: -1.443
local terms energy: -333.193333
where:
bonds (distance) C4'-P energy: -56.069
bonds (distance) P-C4' energy: -66.998
flat angles C4'-P-C4' energy: -74.099
flat angles P-C4'-P energy: -45.957
tors. eta vs tors. theta energy: -90.070
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: 7, replica: 8
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -1084.106425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.106425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.159857 (E_RNA)
where:
Base-Base interactions energy: -756.124
where: short stacking energy: -317.898
Base-Backbone interact. energy: -0.442
local terms energy: -335.593284
where:
bonds (distance) C4'-P energy: -53.726
bonds (distance) P-C4' energy: -66.641
flat angles C4'-P-C4' energy: -74.171
flat angles P-C4'-P energy: -46.425
tors. eta vs tors. theta energy: -94.631
Dist. restrs. and SS energy: 8.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -1035.961159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.961159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.356606 (E_RNA)
where:
Base-Base interactions energy: -727.116
where: short stacking energy: -284.132
Base-Backbone interact. energy: -0.939
local terms energy: -312.301918
where:
bonds (distance) C4'-P energy: -64.187
bonds (distance) P-C4' energy: -57.209
flat angles C4'-P-C4' energy: -61.814
flat angles P-C4'-P energy: -48.001
tors. eta vs tors. theta energy: -81.091
Dist. restrs. and SS energy: 4.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -992.216722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.216722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.772203 (E_RNA)
where:
Base-Base interactions energy: -702.686
where: short stacking energy: -267.847
Base-Backbone interact. energy: -0.942
local terms energy: -295.144364
where:
bonds (distance) C4'-P energy: -50.012
bonds (distance) P-C4' energy: -63.807
flat angles C4'-P-C4' energy: -70.060
flat angles P-C4'-P energy: -39.186
tors. eta vs tors. theta energy: -72.080
Dist. restrs. and SS energy: 6.555 (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: 45
Temperature: 1.350000
Total energy: -940.704095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.704095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.785542 (E_RNA)
where:
Base-Base interactions energy: -693.713
where: short stacking energy: -271.178
Base-Backbone interact. energy: -0.747
local terms energy: -252.325621
where:
bonds (distance) C4'-P energy: -51.554
bonds (distance) P-C4' energy: -38.869
flat angles C4'-P-C4' energy: -55.328
flat angles P-C4'-P energy: -32.632
tors. eta vs tors. theta energy: -73.944
Dist. restrs. and SS energy: 6.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1305.052498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.052498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.983367 (E_RNA)
where:
Base-Base interactions energy: -912.967
where: short stacking energy: -380.143
Base-Backbone interact. energy: -1.249
local terms energy: -392.767168
where:
bonds (distance) C4'-P energy: -69.925
bonds (distance) P-C4' energy: -75.337
flat angles C4'-P-C4' energy: -73.132
flat angles P-C4'-P energy: -59.447
tors. eta vs tors. theta energy: -114.926
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1208.521251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.521251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.738664 (E_RNA)
where:
Base-Base interactions energy: -868.689
where: short stacking energy: -345.892
Base-Backbone interact. energy: -1.268
local terms energy: -347.782086
where:
bonds (distance) C4'-P energy: -62.012
bonds (distance) P-C4' energy: -65.457
flat angles C4'-P-C4' energy: -73.882
flat angles P-C4'-P energy: -50.448
tors. eta vs tors. theta energy: -95.984
Dist. restrs. and SS energy: 9.217 (S_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: 46
Temperature: 1.000000
Total energy: -1212.870018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.870018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.119726 (E_RNA)
where:
Base-Base interactions energy: -856.607
where: short stacking energy: -345.648
Base-Backbone interact. energy: -1.640
local terms energy: -356.873105
where:
bonds (distance) C4'-P energy: -57.968
bonds (distance) P-C4' energy: -63.826
flat angles C4'-P-C4' energy: -80.012
flat angles P-C4'-P energy: -52.176
tors. eta vs tors. theta energy: -102.891
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1164.965125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.965125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.863218 (E_RNA)
where:
Base-Base interactions energy: -839.057
where: short stacking energy: -326.549
Base-Backbone interact. energy: -0.820
local terms energy: -331.985936
where:
bonds (distance) C4'-P energy: -58.749
bonds (distance) P-C4' energy: -59.618
flat angles C4'-P-C4' energy: -70.301
flat angles P-C4'-P energy: -47.069
tors. eta vs tors. theta energy: -96.248
Dist. restrs. and SS energy: 6.898 (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: 3
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1114.920334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.920334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.760510 (E_RNA)
where:
Base-Base interactions energy: -786.532
where: short stacking energy: -316.457
Base-Backbone interact. energy: -0.722
local terms energy: -331.506606
where:
bonds (distance) C4'-P energy: -69.365
bonds (distance) P-C4' energy: -64.809
flat angles C4'-P-C4' energy: -65.109
flat angles P-C4'-P energy: -47.244
tors. eta vs tors. theta energy: -84.980
Dist. restrs. and SS energy: 3.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -1084.167367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.167367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.018585 (E_RNA)
where:
Base-Base interactions energy: -768.022
where: short stacking energy: -307.453
Base-Backbone interact. energy: -0.956
local terms energy: -318.039700
where:
bonds (distance) C4'-P energy: -71.748
bonds (distance) P-C4' energy: -69.158
flat angles C4'-P-C4' energy: -60.259
flat angles P-C4'-P energy: -36.746
tors. eta vs tors. theta energy: -80.129
Dist. restrs. and SS energy: 2.851 (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: 46
Temperature: 1.200000
Total energy: -1059.759728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.759728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.163173 (E_RNA)
where:
Base-Base interactions energy: -762.756
where: short stacking energy: -296.755
Base-Backbone interact. energy: 0.594
local terms energy: -304.001002
where:
bonds (distance) C4'-P energy: -53.725
bonds (distance) P-C4' energy: -52.852
flat angles C4'-P-C4' energy: -73.163
flat angles P-C4'-P energy: -40.111
tors. eta vs tors. theta energy: -84.150
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -1047.179113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.179113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.662997 (E_RNA)
where:
Base-Base interactions energy: -744.782
where: short stacking energy: -305.202
Base-Backbone interact. energy: 0.868
local terms energy: -306.748386
where:
bonds (distance) C4'-P energy: -48.981
bonds (distance) P-C4' energy: -71.714
flat angles C4'-P-C4' energy: -67.885
flat angles P-C4'-P energy: -35.844
tors. eta vs tors. theta energy: -82.325
Dist. restrs. and SS energy: 3.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -981.091667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.091667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.501811 (E_RNA)
where:
Base-Base interactions energy: -700.306
where: short stacking energy: -265.117
Base-Backbone interact. energy: -0.710
local terms energy: -286.485577
where:
bonds (distance) C4'-P energy: -50.687
bonds (distance) P-C4' energy: -58.210
flat angles C4'-P-C4' energy: -62.250
flat angles P-C4'-P energy: -43.972
tors. eta vs tors. theta energy: -71.367
Dist. restrs. and SS energy: 6.410 (S_DIST_RNA)
chem. 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: -934.165442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.165442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.953876 (E_RNA)
where:
Base-Base interactions energy: -659.003
where: short stacking energy: -264.638
Base-Backbone interact. energy: -1.593
local terms energy: -283.911811
where:
bonds (distance) C4'-P energy: -52.249
bonds (distance) P-C4' energy: -59.180
flat angles C4'-P-C4' energy: -60.958
flat angles P-C4'-P energy: -40.357
tors. eta vs tors. theta energy: -71.168
Dist. restrs. and SS energy: 9.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1293.063631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.063631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.388842 (E_RNA)
where:
Base-Base interactions energy: -928.071
where: short stacking energy: -383.334
Base-Backbone interact. energy: -0.035
local terms energy: -366.282536
where:
bonds (distance) C4'-P energy: -55.360
bonds (distance) P-C4' energy: -69.702
flat angles C4'-P-C4' energy: -76.820
flat angles P-C4'-P energy: -54.690
tors. eta vs tors. theta energy: -109.711
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1232.665645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.665645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.955326 (E_RNA)
where:
Base-Base interactions energy: -893.154
where: short stacking energy: -353.870
Base-Backbone interact. energy: -0.229
local terms energy: -349.571766
where:
bonds (distance) C4'-P energy: -61.337
bonds (distance) P-C4' energy: -57.559
flat angles C4'-P-C4' energy: -82.402
flat angles P-C4'-P energy: -55.292
tors. eta vs tors. theta energy: -92.981
Dist. restrs. and SS energy: 10.290 (S_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: 47
Temperature: 1.000000
Total energy: -1213.260861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.260861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.582526 (E_RNA)
where:
Base-Base interactions energy: -884.966
where: short stacking energy: -353.710
Base-Backbone interact. energy: -0.927
local terms energy: -329.690431
where:
bonds (distance) C4'-P energy: -48.389
bonds (distance) P-C4' energy: -62.067
flat angles C4'-P-C4' energy: -69.086
flat angles P-C4'-P energy: -52.403
tors. eta vs tors. theta energy: -97.746
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: 3
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1149.057152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.057152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.861096 (E_RNA)
where:
Base-Base interactions energy: -801.688
where: short stacking energy: -330.287
Base-Backbone interact. energy: -1.250
local terms energy: -348.923039
where:
bonds (distance) C4'-P energy: -61.825
bonds (distance) P-C4' energy: -70.945
flat angles C4'-P-C4' energy: -77.555
flat angles P-C4'-P energy: -44.184
tors. eta vs tors. theta energy: -94.414
Dist. restrs. and SS energy: 2.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -1142.455900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.455900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.072004 (E_RNA)
where:
Base-Base interactions energy: -818.379
where: short stacking energy: -344.087
Base-Backbone interact. energy: -1.404
local terms energy: -330.289548
where:
bonds (distance) C4'-P energy: -55.104
bonds (distance) P-C4' energy: -61.822
flat angles C4'-P-C4' energy: -69.644
flat angles P-C4'-P energy: -46.589
tors. eta vs tors. theta energy: -97.130
Dist. restrs. and SS energy: 7.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -1072.833001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.833001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.873784 (E_RNA)
where:
Base-Base interactions energy: -765.872
where: short stacking energy: -299.399
Base-Backbone interact. energy: 0.677
local terms energy: -311.679039
where:
bonds (distance) C4'-P energy: -57.796
bonds (distance) P-C4' energy: -56.908
flat angles C4'-P-C4' energy: -72.493
flat angles P-C4'-P energy: -39.870
tors. eta vs tors. theta energy: -84.613
Dist. restrs. and SS energy: 4.041 (S_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: 47
Temperature: 1.200000
Total energy: -1074.124183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.124183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.408662 (E_RNA)
where:
Base-Base interactions energy: -750.540
where: short stacking energy: -309.608
Base-Backbone interact. energy: 0.165
local terms energy: -328.033926
where:
bonds (distance) C4'-P energy: -61.003
bonds (distance) P-C4' energy: -65.147
flat angles C4'-P-C4' energy: -65.967
flat angles P-C4'-P energy: -46.448
tors. eta vs tors. theta energy: -89.468
Dist. restrs. and SS energy: 4.284 (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: 10
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -1004.645646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.645646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.995550 (E_RNA)
where:
Base-Base interactions energy: -702.982
where: short stacking energy: -291.966
Base-Backbone interact. energy: 0.165
local terms energy: -305.178605
where:
bonds (distance) C4'-P energy: -53.817
bonds (distance) P-C4' energy: -55.507
flat angles C4'-P-C4' energy: -64.223
flat angles P-C4'-P energy: -49.351
tors. eta vs tors. theta energy: -82.280
Dist. restrs. and SS energy: 3.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -986.212014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.212014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.117858 (E_RNA)
where:
Base-Base interactions energy: -700.675
where: short stacking energy: -266.797
Base-Backbone interact. energy: -0.706
local terms energy: -294.921957
where:
bonds (distance) C4'-P energy: -45.804
bonds (distance) P-C4' energy: -60.485
flat angles C4'-P-C4' energy: -76.757
flat angles P-C4'-P energy: -40.869
tors. eta vs tors. theta energy: -71.007
Dist. restrs. and SS energy: 9.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -954.954857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.954857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.177147 (E_RNA)
where:
Base-Base interactions energy: -701.758
where: short stacking energy: -265.041
Base-Backbone interact. energy: -0.550
local terms energy: -258.869245
where:
bonds (distance) C4'-P energy: -47.007
bonds (distance) P-C4' energy: -35.736
flat angles C4'-P-C4' energy: -65.823
flat angles P-C4'-P energy: -34.946
tors. eta vs tors. theta energy: -75.357
Dist. restrs. and SS energy: 6.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1285.538211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.538211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.202670 (E_RNA)
where:
Base-Base interactions energy: -910.004
where: short stacking energy: -369.960
Base-Backbone interact. energy: -3.020
local terms energy: -374.178598
where:
bonds (distance) C4'-P energy: -56.166
bonds (distance) P-C4' energy: -68.700
flat angles C4'-P-C4' energy: -87.913
flat angles P-C4'-P energy: -57.143
tors. eta vs tors. theta energy: -104.256
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: 2, replica: 6
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1223.457094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.457094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.731215 (E_RNA)
where:
Base-Base interactions energy: -876.653
where: short stacking energy: -345.470
Base-Backbone interact. energy: -1.667
local terms energy: -353.412045
where:
bonds (distance) C4'-P energy: -58.544
bonds (distance) P-C4' energy: -64.463
flat angles C4'-P-C4' energy: -79.809
flat angles P-C4'-P energy: -60.652
tors. eta vs tors. theta energy: -89.944
Dist. restrs. and SS energy: 8.274 (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: 48
Temperature: 1.000000
Total energy: -1221.869062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.869062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.843308 (E_RNA)
where:
Base-Base interactions energy: -878.279
where: short stacking energy: -375.251
Base-Backbone interact. energy: -1.153
local terms energy: -344.895095
where:
bonds (distance) C4'-P energy: -59.788
bonds (distance) P-C4' energy: -51.990
flat angles C4'-P-C4' energy: -77.132
flat angles P-C4'-P energy: -51.622
tors. eta vs tors. theta energy: -104.363
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1152.741596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.741596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.414133 (E_RNA)
where:
Base-Base interactions energy: -808.232
where: short stacking energy: -338.228
Base-Backbone interact. energy: -1.226
local terms energy: -344.956209
where:
bonds (distance) C4'-P energy: -64.697
bonds (distance) P-C4' energy: -61.916
flat angles C4'-P-C4' energy: -72.980
flat angles P-C4'-P energy: -48.801
tors. eta vs tors. theta energy: -96.562
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -1136.440508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.440508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.492040 (E_RNA)
where:
Base-Base interactions energy: -798.927
where: short stacking energy: -322.601
Base-Backbone interact. energy: 0.714
local terms energy: -345.057612
where:
bonds (distance) C4'-P energy: -68.975
bonds (distance) P-C4' energy: -64.465
flat angles C4'-P-C4' energy: -71.670
flat angles P-C4'-P energy: -54.728
tors. eta vs tors. theta energy: -85.219
Dist. restrs. and SS energy: 5.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -1058.466362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.466362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.982931 (E_RNA)
where:
Base-Base interactions energy: -768.052
where: short stacking energy: -306.689
Base-Backbone interact. energy: 2.570
local terms energy: -301.501003
where:
bonds (distance) C4'-P energy: -53.924
bonds (distance) P-C4' energy: -58.838
flat angles C4'-P-C4' energy: -62.556
flat angles P-C4'-P energy: -42.825
tors. eta vs tors. theta energy: -83.358
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: 7, replica: 10
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -1022.640277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.640277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.787171 (E_RNA)
where:
Base-Base interactions energy: -742.580
where: short stacking energy: -288.896
Base-Backbone interact. energy: 2.556
local terms energy: -285.763504
where:
bonds (distance) C4'-P energy: -56.130
bonds (distance) P-C4' energy: -46.773
flat angles C4'-P-C4' energy: -62.999
flat angles P-C4'-P energy: -43.608
tors. eta vs tors. theta energy: -76.253
Dist. restrs. and SS energy: 3.147 (S_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: 48
Temperature: 1.250000
Total energy: -1022.937624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.937624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.816402 (E_RNA)
where:
Base-Base interactions energy: -728.022
where: short stacking energy: -302.509
Base-Backbone interact. energy: -0.246
local terms energy: -303.548848
where:
bonds (distance) C4'-P energy: -51.990
bonds (distance) P-C4' energy: -55.335
flat angles C4'-P-C4' energy: -67.217
flat angles P-C4'-P energy: -45.215
tors. eta vs tors. theta energy: -83.792
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: 9, replica: 5
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -939.210199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.210199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.729978 (E_RNA)
where:
Base-Base interactions energy: -659.521
where: short stacking energy: -264.885
Base-Backbone interact. energy: -1.327
local terms energy: -287.486924
where:
bonds (distance) C4'-P energy: -59.828
bonds (distance) P-C4' energy: -59.729
flat angles C4'-P-C4' energy: -67.315
flat angles P-C4'-P energy: -30.859
tors. eta vs tors. theta energy: -69.756
Dist. restrs. and SS energy: 7.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -965.908257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.908257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.781831 (E_RNA)
where:
Base-Base interactions energy: -726.631
where: short stacking energy: -276.668
Base-Backbone interact. energy: 3.300
local terms energy: -249.451196
where:
bonds (distance) C4'-P energy: -56.733
bonds (distance) P-C4' energy: -45.188
flat angles C4'-P-C4' energy: -53.645
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -69.027
Dist. restrs. and SS energy: 6.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1289.557396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.557396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.087845 (E_RNA)
where:
Base-Base interactions energy: -899.158
where: short stacking energy: -374.144
Base-Backbone interact. energy: -0.343
local terms energy: -391.587120
where:
bonds (distance) C4'-P energy: -71.168
bonds (distance) P-C4' energy: -60.960
flat angles C4'-P-C4' energy: -85.867
flat angles P-C4'-P energy: -62.948
tors. eta vs tors. theta energy: -110.644
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1234.048564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.048564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.788171 (E_RNA)
where:
Base-Base interactions energy: -872.752
where: short stacking energy: -350.270
Base-Backbone interact. energy: -0.529
local terms energy: -362.507933
where:
bonds (distance) C4'-P energy: -69.420
bonds (distance) P-C4' energy: -67.098
flat angles C4'-P-C4' energy: -72.099
flat angles P-C4'-P energy: -53.374
tors. eta vs tors. theta energy: -100.517
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1192.506435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.506435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.545272 (E_RNA)
where:
Base-Base interactions energy: -842.673
where: short stacking energy: -340.276
Base-Backbone interact. energy: -0.649
local terms energy: -358.223482
where:
bonds (distance) C4'-P energy: -66.297
bonds (distance) P-C4' energy: -76.182
flat angles C4'-P-C4' energy: -75.257
flat angles P-C4'-P energy: -49.464
tors. eta vs tors. theta energy: -91.023
Dist. restrs. and SS energy: 9.039 (S_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: 49
Temperature: 1.050000
Total energy: -1151.456061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.456061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.646966 (E_RNA)
where:
Base-Base interactions energy: -836.970
where: short stacking energy: -346.764
Base-Backbone interact. energy: -1.843
local terms energy: -314.834085
where:
bonds (distance) C4'-P energy: -45.188
bonds (distance) P-C4' energy: -58.110
flat angles C4'-P-C4' energy: -57.105
flat angles P-C4'-P energy: -49.536
tors. eta vs tors. theta energy: -104.896
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: 5, replica: 1
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1153.814756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.814756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.543106 (E_RNA)
where:
Base-Base interactions energy: -832.688
where: short stacking energy: -333.831
Base-Backbone interact. energy: -1.233
local terms energy: -326.622319
where:
bonds (distance) C4'-P energy: -52.865
bonds (distance) P-C4' energy: -56.979
flat angles C4'-P-C4' energy: -71.213
flat angles P-C4'-P energy: -51.728
tors. eta vs tors. theta energy: -93.837
Dist. restrs. and SS energy: 6.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -1039.698680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.698680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.499171 (E_RNA)
where:
Base-Base interactions energy: -740.151
where: short stacking energy: -287.784
Base-Backbone interact. energy: 1.505
local terms energy: -304.853275
where:
bonds (distance) C4'-P energy: -57.660
bonds (distance) P-C4' energy: -51.228
flat angles C4'-P-C4' energy: -66.395
flat angles P-C4'-P energy: -49.228
tors. eta vs tors. theta energy: -80.342
Dist. restrs. and SS energy: 3.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -1022.727370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.727370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.771909 (E_RNA)
where:
Base-Base interactions energy: -730.724
where: short stacking energy: -297.996
Base-Backbone interact. energy: -0.790
local terms energy: -296.258038
where:
bonds (distance) C4'-P energy: -48.778
bonds (distance) P-C4' energy: -61.707
flat angles C4'-P-C4' energy: -71.124
flat angles P-C4'-P energy: -32.436
tors. eta vs tors. theta energy: -82.213
Dist. restrs. and SS energy: 5.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -1019.259243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.259243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.709133 (E_RNA)
where:
Base-Base interactions energy: -738.347
where: short stacking energy: -292.581
Base-Backbone interact. energy: -1.130
local terms energy: -286.954677
where:
bonds (distance) C4'-P energy: -46.807
bonds (distance) P-C4' energy: -52.665
flat angles C4'-P-C4' energy: -61.189
flat angles P-C4'-P energy: -44.178
tors. eta vs tors. theta energy: -82.116
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.723 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -991.753881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.753881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.506684 (E_RNA)
where:
Base-Base interactions energy: -706.016
where: short stacking energy: -283.935
Base-Backbone interact. energy: 1.439
local terms energy: -295.929106
where:
bonds (distance) C4'-P energy: -68.013
bonds (distance) P-C4' energy: -58.766
flat angles C4'-P-C4' energy: -63.967
flat angles P-C4'-P energy: -27.214
tors. eta vs tors. theta energy: -77.969
Dist. restrs. and SS energy: 8.753 (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: 2
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -964.482719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.482719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.529588 (E_RNA)
where:
Base-Base interactions energy: -691.099
where: short stacking energy: -266.508
Base-Backbone interact. energy: 4.855
local terms energy: -287.285571
where:
bonds (distance) C4'-P energy: -62.233
bonds (distance) P-C4' energy: -65.889
flat angles C4'-P-C4' energy: -51.438
flat angles P-C4'-P energy: -43.779
tors. eta vs tors. theta energy: -63.947
Dist. restrs. and SS energy: 9.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1283.535222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.535222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.975613 (E_RNA)
where:
Base-Base interactions energy: -897.543
where: short stacking energy: -359.937
Base-Backbone interact. energy: -1.307
local terms energy: -387.125711
where:
bonds (distance) C4'-P energy: -70.529
bonds (distance) P-C4' energy: -72.875
flat angles C4'-P-C4' energy: -82.056
flat angles P-C4'-P energy: -49.993
tors. eta vs tors. theta energy: -111.673
Dist. restrs. and SS energy: 2.440 (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: 50
Temperature: 0.950000
Total energy: -1239.833245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.833245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.715884 (E_RNA)
where:
Base-Base interactions energy: -885.098
where: short stacking energy: -356.128
Base-Backbone interact. energy: -0.276
local terms energy: -356.342179
where:
bonds (distance) C4'-P energy: -63.148
bonds (distance) P-C4' energy: -59.973
flat angles C4'-P-C4' energy: -76.046
flat angles P-C4'-P energy: -54.571
tors. eta vs tors. theta energy: -102.604
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1177.864029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.864029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.295862 (E_RNA)
where:
Base-Base interactions energy: -817.999
where: short stacking energy: -339.801
Base-Backbone interact. energy: 1.565
local terms energy: -364.862427
where:
bonds (distance) C4'-P energy: -77.603
bonds (distance) P-C4' energy: -66.526
flat angles C4'-P-C4' energy: -70.593
flat angles P-C4'-P energy: -54.604
tors. eta vs tors. theta energy: -95.536
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1189.205477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.205477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.559839 (E_RNA)
where:
Base-Base interactions energy: -864.297
where: short stacking energy: -343.622
Base-Backbone interact. energy: -0.470
local terms energy: -330.792415
where:
bonds (distance) C4'-P energy: -57.837
bonds (distance) P-C4' energy: -59.921
flat angles C4'-P-C4' energy: -74.820
flat angles P-C4'-P energy: -43.960
tors. eta vs tors. theta energy: -94.254
Dist. restrs. and SS energy: 6.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1138.310631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.310631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.451267 (E_RNA)
where:
Base-Base interactions energy: -815.879
where: short stacking energy: -332.999
Base-Backbone interact. energy: -0.615
local terms energy: -327.957175
where:
bonds (distance) C4'-P energy: -49.181
bonds (distance) P-C4' energy: -69.055
flat angles C4'-P-C4' energy: -75.596
flat angles P-C4'-P energy: -45.291
tors. eta vs tors. theta energy: -88.834
Dist. restrs. and SS energy: 6.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -1052.918663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.918663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.285449 (E_RNA)
where:
Base-Base interactions energy: -746.897
where: short stacking energy: -320.485
Base-Backbone interact. energy: 0.645
local terms energy: -312.033723
where:
bonds (distance) C4'-P energy: -52.684
bonds (distance) P-C4' energy: -63.354
flat angles C4'-P-C4' energy: -70.927
flat angles P-C4'-P energy: -44.272
tors. eta vs tors. theta energy: -80.797
Dist. restrs. and SS energy: 5.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -1053.657722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.657722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.540374 (E_RNA)
where:
Base-Base interactions energy: -757.153
where: short stacking energy: -304.137
Base-Backbone interact. energy: -0.152
local terms energy: -301.234630
where:
bonds (distance) C4'-P energy: -47.373
bonds (distance) P-C4' energy: -60.954
flat angles C4'-P-C4' energy: -60.552
flat angles P-C4'-P energy: -46.542
tors. eta vs tors. theta energy: -85.814
Dist. restrs. and SS energy: 4.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -1019.287295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.287295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.481696 (E_RNA)
where:
Base-Base interactions energy: -713.304
where: short stacking energy: -290.469
Base-Backbone interact. energy: 3.350
local terms energy: -318.232989
where:
bonds (distance) C4'-P energy: -57.831
bonds (distance) P-C4' energy: -58.004
flat angles C4'-P-C4' energy: -71.940
flat angles P-C4'-P energy: -51.143
tors. eta vs tors. theta energy: -79.316
Dist. restrs. and SS energy: 8.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -1019.074091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.074091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.467464 (E_RNA)
where:
Base-Base interactions energy: -742.026
where: short stacking energy: -276.664
Base-Backbone interact. energy: -0.510
local terms energy: -278.931216
where:
bonds (distance) C4'-P energy: -47.513
bonds (distance) P-C4' energy: -57.607
flat angles C4'-P-C4' energy: -57.327
flat angles P-C4'-P energy: -34.942
tors. eta vs tors. theta energy: -81.543
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -969.320184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.320184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.799531 (E_RNA)
where:
Base-Base interactions energy: -724.429
where: short stacking energy: -292.569
Base-Backbone interact. energy: -0.364
local terms energy: -252.006196
where:
bonds (distance) C4'-P energy: -33.168
bonds (distance) P-C4' energy: -43.725
flat angles C4'-P-C4' energy: -63.917
flat angles P-C4'-P energy: -36.971
tors. eta vs tors. theta energy: -74.226
Dist. restrs. and SS energy: 7.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1291.794806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.794806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.196573 (E_RNA)
where:
Base-Base interactions energy: -923.698
where: short stacking energy: -390.243
Base-Backbone interact. energy: 0.438
local terms energy: -370.935946
where:
bonds (distance) C4'-P energy: -69.886
bonds (distance) P-C4' energy: -62.124
flat angles C4'-P-C4' energy: -78.242
flat angles P-C4'-P energy: -49.723
tors. eta vs tors. theta energy: -110.962
Dist. restrs. and SS energy: 2.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1255.847036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.847036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.584632 (E_RNA)
where:
Base-Base interactions energy: -873.386
where: short stacking energy: -370.910
Base-Backbone interact. energy: -2.169
local terms energy: -383.029621
where:
bonds (distance) C4'-P energy: -70.353
bonds (distance) P-C4' energy: -72.424
flat angles C4'-P-C4' energy: -75.593
flat angles P-C4'-P energy: -57.909
tors. eta vs tors. theta energy: -106.751
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: 3, replica: 3
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1187.202548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.202548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.130320 (E_RNA)
where:
Base-Base interactions energy: -845.183
where: short stacking energy: -352.963
Base-Backbone interact. energy: -1.728
local terms energy: -344.219672
where:
bonds (distance) C4'-P energy: -50.371
bonds (distance) P-C4' energy: -58.499
flat angles C4'-P-C4' energy: -78.800
flat angles P-C4'-P energy: -58.424
tors. eta vs tors. theta energy: -98.126
Dist. restrs. and SS energy: 3.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1192.815461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.815461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.545172 (E_RNA)
where:
Base-Base interactions energy: -859.239
where: short stacking energy: -324.431
Base-Backbone interact. energy: -1.839
local terms energy: -339.467512
where:
bonds (distance) C4'-P energy: -61.921
bonds (distance) P-C4' energy: -61.698
flat angles C4'-P-C4' energy: -69.819
flat angles P-C4'-P energy: -52.723
tors. eta vs tors. theta energy: -93.306
Dist. restrs. and SS energy: 7.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1145.192558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.192558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.496938 (E_RNA)
where:
Base-Base interactions energy: -822.545
where: short stacking energy: -333.640
Base-Backbone interact. energy: 1.966
local terms energy: -332.918316
where:
bonds (distance) C4'-P energy: -54.483
bonds (distance) P-C4' energy: -69.955
flat angles C4'-P-C4' energy: -67.168
flat angles P-C4'-P energy: -48.921
tors. eta vs tors. theta energy: -92.390
Dist. restrs. and SS energy: 8.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -1077.991161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.991161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.709846 (E_RNA)
where:
Base-Base interactions energy: -791.688
where: short stacking energy: -321.507
Base-Backbone interact. energy: 1.880
local terms energy: -291.901711
where:
bonds (distance) C4'-P energy: -50.893
bonds (distance) P-C4' energy: -60.068
flat angles C4'-P-C4' energy: -63.515
flat angles P-C4'-P energy: -37.986
tors. eta vs tors. theta energy: -79.439
Dist. restrs. and SS energy: 3.719 (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: 10
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -1049.984568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.984568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.168246 (E_RNA)
where:
Base-Base interactions energy: -731.137
where: short stacking energy: -300.742
Base-Backbone interact. energy: 3.736
local terms energy: -327.767246
where:
bonds (distance) C4'-P energy: -64.877
bonds (distance) P-C4' energy: -68.302
flat angles C4'-P-C4' energy: -67.016
flat angles P-C4'-P energy: -45.667
tors. eta vs tors. theta energy: -81.905
Dist. restrs. and SS energy: 5.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -1075.791927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.791927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.769269 (E_RNA)
where:
Base-Base interactions energy: -771.276
where: short stacking energy: -313.920
Base-Backbone interact. energy: -0.848
local terms energy: -308.733774
where:
bonds (distance) C4'-P energy: -58.045
bonds (distance) P-C4' energy: -56.890
flat angles C4'-P-C4' energy: -55.941
flat angles P-C4'-P energy: -45.184
tors. eta vs tors. theta energy: -92.674
Dist. restrs. and SS energy: 3.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -995.287175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.287175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.411786 (E_RNA)
where:
Base-Base interactions energy: -716.821
where: short stacking energy: -270.656
Base-Backbone interact. energy: -1.295
local terms energy: -281.295277
where:
bonds (distance) C4'-P energy: -46.541
bonds (distance) P-C4' energy: -52.470
flat angles C4'-P-C4' energy: -65.875
flat angles P-C4'-P energy: -37.121
tors. eta vs tors. theta energy: -79.288
Dist. restrs. and SS energy: 4.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -1002.985849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.985849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.266281 (E_RNA)
where:
Base-Base interactions energy: -700.235
where: short stacking energy: -260.516
Base-Backbone interact. energy: -2.707
local terms energy: -305.324423
where:
bonds (distance) C4'-P energy: -54.060
bonds (distance) P-C4' energy: -67.780
flat angles C4'-P-C4' energy: -63.133
flat angles P-C4'-P energy: -33.040
tors. eta vs tors. theta energy: -87.312
Dist. restrs. and SS energy: 5.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1263.235931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.235931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.856549 (E_RNA)
where:
Base-Base interactions energy: -882.298
where: short stacking energy: -361.412
Base-Backbone interact. energy: -0.892
local terms energy: -382.666379
where:
bonds (distance) C4'-P energy: -70.828
bonds (distance) P-C4' energy: -64.046
flat angles C4'-P-C4' energy: -81.600
flat angles P-C4'-P energy: -51.857
tors. eta vs tors. theta energy: -114.335
Dist. restrs. and SS energy: 2.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1261.760344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.760344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.327187 (E_RNA)
where:
Base-Base interactions energy: -895.434
where: short stacking energy: -372.555
Base-Backbone interact. energy: -0.877
local terms energy: -367.016187
where:
bonds (distance) C4'-P energy: -64.952
bonds (distance) P-C4' energy: -59.774
flat angles C4'-P-C4' energy: -80.324
flat angles P-C4'-P energy: -54.800
tors. eta vs tors. theta energy: -107.166
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1198.167665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.167665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.992278 (E_RNA)
where:
Base-Base interactions energy: -866.197
where: short stacking energy: -337.898
Base-Backbone interact. energy: 0.024
local terms energy: -342.818598
where:
bonds (distance) C4'-P energy: -61.749
bonds (distance) P-C4' energy: -61.614
flat angles C4'-P-C4' energy: -69.446
flat angles P-C4'-P energy: -50.391
tors. eta vs tors. theta energy: -99.620
Dist. restrs. and SS energy: 10.825 (S_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: 52
Temperature: 1.050000
Total energy: -1183.019476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.019476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.817850 (E_RNA)
where:
Base-Base interactions energy: -846.376
where: short stacking energy: -352.710
Base-Backbone interact. energy: -0.706
local terms energy: -337.735879
where:
bonds (distance) C4'-P energy: -49.765
bonds (distance) P-C4' energy: -67.142
flat angles C4'-P-C4' energy: -63.730
flat angles P-C4'-P energy: -53.137
tors. eta vs tors. theta energy: -103.962
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1111.860469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.860469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.099991 (E_RNA)
where:
Base-Base interactions energy: -795.987
where: short stacking energy: -312.300
Base-Backbone interact. energy: 2.891
local terms energy: -322.004711
where:
bonds (distance) C4'-P energy: -55.053
bonds (distance) P-C4' energy: -63.869
flat angles C4'-P-C4' energy: -70.577
flat angles P-C4'-P energy: -48.887
tors. eta vs tors. theta energy: -83.619
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: 6, replica: 1
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -1097.468693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.468693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.246305 (E_RNA)
where:
Base-Base interactions energy: -808.990
where: short stacking energy: -328.606
Base-Backbone interact. energy: 0.411
local terms energy: -297.933107
where:
bonds (distance) C4'-P energy: -53.331
bonds (distance) P-C4' energy: -64.876
flat angles C4'-P-C4' energy: -61.599
flat angles P-C4'-P energy: -41.287
tors. eta vs tors. theta energy: -76.840
Dist. restrs. and SS energy: 8.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -1123.258601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.258601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.529910 (E_RNA)
where:
Base-Base interactions energy: -810.119
where: short stacking energy: -336.093
Base-Backbone interact. energy: 0.879
local terms energy: -316.294552
where:
bonds (distance) C4'-P energy: -41.064
bonds (distance) P-C4' energy: -53.827
flat angles C4'-P-C4' energy: -70.649
flat angles P-C4'-P energy: -48.227
tors. eta vs tors. theta energy: -102.527
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -1017.056542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.056542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.384630 (E_RNA)
where:
Base-Base interactions energy: -720.197
where: short stacking energy: -298.697
Base-Backbone interact. energy: 0.423
local terms energy: -302.610737
where:
bonds (distance) C4'-P energy: -59.653
bonds (distance) P-C4' energy: -61.063
flat angles C4'-P-C4' energy: -64.577
flat angles P-C4'-P energy: -38.062
tors. eta vs tors. theta energy: -79.256
Dist. restrs. and SS energy: 5.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -1032.813941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.813941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.267773 (E_RNA)
where:
Base-Base interactions energy: -740.904
where: short stacking energy: -287.415
Base-Backbone interact. energy: 0.770
local terms energy: -297.133937
where:
bonds (distance) C4'-P energy: -55.966
bonds (distance) P-C4' energy: -56.651
flat angles C4'-P-C4' energy: -64.526
flat angles P-C4'-P energy: -39.481
tors. eta vs tors. theta energy: -80.510
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: 4
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -984.319516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.319516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.923593 (E_RNA)
where:
Base-Base interactions energy: -709.783
where: short stacking energy: -283.387
Base-Backbone interact. energy: -0.628
local terms energy: -280.511980
where:
bonds (distance) C4'-P energy: -41.002
bonds (distance) P-C4' energy: -57.899
flat angles C4'-P-C4' energy: -62.589
flat angles P-C4'-P energy: -38.612
tors. eta vs tors. theta energy: -80.409
Dist. restrs. and SS energy: 6.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1278.850074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.850074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.241210 (E_RNA)
where:
Base-Base interactions energy: -897.953
where: short stacking energy: -372.962
Base-Backbone interact. energy: -0.411
local terms energy: -381.877302
where:
bonds (distance) C4'-P energy: -68.332
bonds (distance) P-C4' energy: -70.887
flat angles C4'-P-C4' energy: -82.322
flat angles P-C4'-P energy: -55.935
tors. eta vs tors. theta energy: -104.401
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1266.745984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.745984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.959692 (E_RNA)
where:
Base-Base interactions energy: -883.975
where: short stacking energy: -369.871
Base-Backbone interact. energy: 0.063
local terms energy: -385.047553
where:
bonds (distance) C4'-P energy: -66.816
bonds (distance) P-C4' energy: -71.128
flat angles C4'-P-C4' energy: -84.219
flat angles P-C4'-P energy: -52.812
tors. eta vs tors. theta energy: -110.073
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1198.752856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.752856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.681954 (E_RNA)
where:
Base-Base interactions energy: -864.658
where: short stacking energy: -334.965
Base-Backbone interact. energy: -0.338
local terms energy: -343.685516
where:
bonds (distance) C4'-P energy: -60.189
bonds (distance) P-C4' energy: -66.585
flat angles C4'-P-C4' energy: -72.974
flat angles P-C4'-P energy: -44.653
tors. eta vs tors. theta energy: -99.285
Dist. restrs. and SS energy: 9.929 (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: 3
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1168.699499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.699499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.048248 (E_RNA)
where:
Base-Base interactions energy: -828.329
where: short stacking energy: -334.172
Base-Backbone interact. energy: -1.542
local terms energy: -341.177175
where:
bonds (distance) C4'-P energy: -63.196
bonds (distance) P-C4' energy: -62.969
flat angles C4'-P-C4' energy: -72.498
flat angles P-C4'-P energy: -48.720
tors. eta vs tors. theta energy: -93.795
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: 5, replica: 8
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1099.990300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.990300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.991148 (E_RNA)
where:
Base-Base interactions energy: -786.905
where: short stacking energy: -325.901
Base-Backbone interact. energy: -1.468
local terms energy: -315.617387
where:
bonds (distance) C4'-P energy: -55.566
bonds (distance) P-C4' energy: -57.524
flat angles C4'-P-C4' energy: -71.124
flat angles P-C4'-P energy: -41.938
tors. eta vs tors. theta energy: -89.465
Dist. restrs. and SS energy: 4.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1155.576690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.576690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.401864 (E_RNA)
where:
Base-Base interactions energy: -819.416
where: short stacking energy: -352.135
Base-Backbone interact. energy: -0.697
local terms energy: -337.288682
where:
bonds (distance) C4'-P energy: -58.168
bonds (distance) P-C4' energy: -64.927
flat angles C4'-P-C4' energy: -62.107
flat angles P-C4'-P energy: -52.308
tors. eta vs tors. theta energy: -99.779
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -1094.881501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.881501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.546839 (E_RNA)
where:
Base-Base interactions energy: -766.587
where: short stacking energy: -310.245
Base-Backbone interact. energy: -1.627
local terms energy: -328.333528
where:
bonds (distance) C4'-P energy: -51.673
bonds (distance) P-C4' energy: -60.292
flat angles C4'-P-C4' energy: -75.328
flat angles P-C4'-P energy: -53.371
tors. eta vs tors. theta energy: -87.669
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: 8, replica: 2
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -1046.654815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.654815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.958218 (E_RNA)
where:
Base-Base interactions energy: -755.357
where: short stacking energy: -276.696
Base-Backbone interact. energy: -1.335
local terms energy: -291.266609
where:
bonds (distance) C4'-P energy: -62.941
bonds (distance) P-C4' energy: -65.439
flat angles C4'-P-C4' energy: -56.933
flat angles P-C4'-P energy: -28.742
tors. eta vs tors. theta energy: -77.213
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -1019.187406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.187406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.765459 (E_RNA)
where:
Base-Base interactions energy: -738.491
where: short stacking energy: -301.076
Base-Backbone interact. energy: -2.003
local terms energy: -285.271534
where:
bonds (distance) C4'-P energy: -50.039
bonds (distance) P-C4' energy: -59.560
flat angles C4'-P-C4' energy: -57.742
flat angles P-C4'-P energy: -31.410
tors. eta vs tors. theta energy: -86.521
Dist. restrs. and SS energy: 6.578 (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: 4
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -990.683495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.683495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.104865 (E_RNA)
where:
Base-Base interactions energy: -709.777
where: short stacking energy: -277.482
Base-Backbone interact. energy: 0.312
local terms energy: -286.748779
where:
bonds (distance) C4'-P energy: -48.118
bonds (distance) P-C4' energy: -75.942
flat angles C4'-P-C4' energy: -52.356
flat angles P-C4'-P energy: -37.917
tors. eta vs tors. theta energy: -72.416
Dist. restrs. and SS energy: 5.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1288.696592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.696592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.852703 (E_RNA)
where:
Base-Base interactions energy: -909.602
where: short stacking energy: -377.075
Base-Backbone interact. energy: -0.566
local terms energy: -381.647317
where:
bonds (distance) C4'-P energy: -60.013
bonds (distance) P-C4' energy: -71.015
flat angles C4'-P-C4' energy: -78.591
flat angles P-C4'-P energy: -63.076
tors. eta vs tors. theta energy: -108.953
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1282.964672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.964672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.854070 (E_RNA)
where:
Base-Base interactions energy: -906.369
where: short stacking energy: -387.665
Base-Backbone interact. energy: -0.920
local terms energy: -377.564997
where:
bonds (distance) C4'-P energy: -61.928
bonds (distance) P-C4' energy: -70.818
flat angles C4'-P-C4' energy: -75.506
flat angles P-C4'-P energy: -55.699
tors. eta vs tors. theta energy: -113.614
Dist. restrs. and SS energy: 1.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1194.225971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.225971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.156916 (E_RNA)
where:
Base-Base interactions energy: -862.339
where: short stacking energy: -352.853
Base-Backbone interact. energy: 0.170
local terms energy: -341.987833
where:
bonds (distance) C4'-P energy: -59.831
bonds (distance) P-C4' energy: -65.627
flat angles C4'-P-C4' energy: -75.989
flat angles P-C4'-P energy: -39.796
tors. eta vs tors. theta energy: -100.745
Dist. restrs. and SS energy: 9.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1165.258295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.258295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.273904 (E_RNA)
where:
Base-Base interactions energy: -856.420
where: short stacking energy: -351.980
Base-Backbone interact. energy: 0.212
local terms energy: -312.066246
where:
bonds (distance) C4'-P energy: -52.249
bonds (distance) P-C4' energy: -51.298
flat angles C4'-P-C4' energy: -72.767
flat angles P-C4'-P energy: -37.517
tors. eta vs tors. theta energy: -98.235
Dist. restrs. and SS energy: 3.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1186.339527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.339527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.063382 (E_RNA)
where:
Base-Base interactions energy: -841.005
where: short stacking energy: -332.663
Base-Backbone interact. energy: -0.386
local terms energy: -346.671595
where:
bonds (distance) C4'-P energy: -55.010
bonds (distance) P-C4' energy: -60.246
flat angles C4'-P-C4' energy: -76.459
flat angles P-C4'-P energy: -53.669
tors. eta vs tors. theta energy: -101.288
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -1085.139329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.139329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.343846 (E_RNA)
where:
Base-Base interactions energy: -785.028
where: short stacking energy: -315.918
Base-Backbone interact. energy: 1.031
local terms energy: -305.346044
where:
bonds (distance) C4'-P energy: -53.431
bonds (distance) P-C4' energy: -63.301
flat angles C4'-P-C4' energy: -68.236
flat angles P-C4'-P energy: -38.572
tors. eta vs tors. theta energy: -81.806
Dist. restrs. and SS energy: 4.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -1099.291581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.291581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.924115 (E_RNA)
where:
Base-Base interactions energy: -788.362
where: short stacking energy: -319.693
Base-Backbone interact. energy: -1.076
local terms energy: -311.486689
where:
bonds (distance) C4'-P energy: -52.306
bonds (distance) P-C4' energy: -61.883
flat angles C4'-P-C4' energy: -67.485
flat angles P-C4'-P energy: -39.450
tors. eta vs tors. theta energy: -90.363
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -1059.938615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.938615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.763606 (E_RNA)
where:
Base-Base interactions energy: -766.686
where: short stacking energy: -296.241
Base-Backbone interact. energy: -0.919
local terms energy: -297.158068
where:
bonds (distance) C4'-P energy: -43.226
bonds (distance) P-C4' energy: -49.047
flat angles C4'-P-C4' energy: -58.210
flat angles P-C4'-P energy: -49.733
tors. eta vs tors. theta energy: -96.943
Dist. restrs. and SS energy: 4.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -1016.209707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.209707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.297350 (E_RNA)
where:
Base-Base interactions energy: -733.587
where: short stacking energy: -284.357
Base-Backbone interact. energy: -1.862
local terms energy: -289.313261
where:
bonds (distance) C4'-P energy: -56.195
bonds (distance) P-C4' energy: -47.638
flat angles C4'-P-C4' energy: -61.379
flat angles P-C4'-P energy: -45.304
tors. eta vs tors. theta energy: -78.798
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -939.555854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.555854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.407343 (E_RNA)
where:
Base-Base interactions energy: -678.680
where: short stacking energy: -280.746
Base-Backbone interact. energy: -1.735
local terms energy: -267.992255
where:
bonds (distance) C4'-P energy: -58.662
bonds (distance) P-C4' energy: -53.836
flat angles C4'-P-C4' energy: -53.717
flat angles P-C4'-P energy: -31.289
tors. eta vs tors. theta energy: -70.489
Dist. restrs. and SS energy: 8.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1279.851003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.851003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.978715 (E_RNA)
where:
Base-Base interactions energy: -901.773
where: short stacking energy: -374.276
Base-Backbone interact. energy: 0.609
local terms energy: -381.580936
where:
bonds (distance) C4'-P energy: -74.527
bonds (distance) P-C4' energy: -65.681
flat angles C4'-P-C4' energy: -81.794
flat angles P-C4'-P energy: -51.884
tors. eta vs tors. theta energy: -107.694
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1263.448949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.448949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.255120 (E_RNA)
where:
Base-Base interactions energy: -891.440
where: short stacking energy: -382.199
Base-Backbone interact. energy: -0.560
local terms energy: -373.255808
where:
bonds (distance) C4'-P energy: -67.909
bonds (distance) P-C4' energy: -67.122
flat angles C4'-P-C4' energy: -77.282
flat angles P-C4'-P energy: -50.292
tors. eta vs tors. theta energy: -110.651
Dist. restrs. and SS energy: 1.806 (S_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: 55
Temperature: 1.000000
Total energy: -1207.946513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.946513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.775480 (E_RNA)
where:
Base-Base interactions energy: -856.454
where: short stacking energy: -335.769
Base-Backbone interact. energy: -1.209
local terms energy: -355.112339
where:
bonds (distance) C4'-P energy: -66.011
bonds (distance) P-C4' energy: -71.084
flat angles C4'-P-C4' energy: -73.373
flat angles P-C4'-P energy: -52.805
tors. eta vs tors. theta energy: -91.840
Dist. restrs. and SS energy: 4.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1182.904313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.904313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.205728 (E_RNA)
where:
Base-Base interactions energy: -837.063
where: short stacking energy: -341.493
Base-Backbone interact. energy: -0.606
local terms energy: -347.536526
where:
bonds (distance) C4'-P energy: -60.990
bonds (distance) P-C4' energy: -66.588
flat angles C4'-P-C4' energy: -77.810
flat angles P-C4'-P energy: -44.501
tors. eta vs tors. theta energy: -97.648
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1131.671639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.671639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.725791 (E_RNA)
where:
Base-Base interactions energy: -801.127
where: short stacking energy: -321.312
Base-Backbone interact. energy: -0.540
local terms energy: -333.059075
where:
bonds (distance) C4'-P energy: -55.974
bonds (distance) P-C4' energy: -67.392
flat angles C4'-P-C4' energy: -66.864
flat angles P-C4'-P energy: -50.392
tors. eta vs tors. theta energy: -92.437
Dist. restrs. and SS energy: 3.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -1163.536261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.536261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.599755 (E_RNA)
where:
Base-Base interactions energy: -832.336
where: short stacking energy: -332.425
Base-Backbone interact. energy: -1.019
local terms energy: -331.245547
where:
bonds (distance) C4'-P energy: -50.870
bonds (distance) P-C4' energy: -66.401
flat angles C4'-P-C4' energy: -67.501
flat angles P-C4'-P energy: -49.086
tors. eta vs tors. theta energy: -97.387
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: 8
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -1066.945393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.945393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.565831 (E_RNA)
where:
Base-Base interactions energy: -781.709
where: short stacking energy: -324.089
Base-Backbone interact. energy: 0.228
local terms energy: -291.085803
where:
bonds (distance) C4'-P energy: -57.493
bonds (distance) P-C4' energy: -46.325
flat angles C4'-P-C4' energy: -52.470
flat angles P-C4'-P energy: -44.959
tors. eta vs tors. theta energy: -89.839
Dist. restrs. and SS energy: 5.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -1056.973707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.973707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.938627 (E_RNA)
where:
Base-Base interactions energy: -755.252
where: short stacking energy: -320.985
Base-Backbone interact. energy: 0.120
local terms energy: -305.807097
where:
bonds (distance) C4'-P energy: -46.476
bonds (distance) P-C4' energy: -55.956
flat angles C4'-P-C4' energy: -75.018
flat angles P-C4'-P energy: -36.925
tors. eta vs tors. theta energy: -91.432
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -1027.119513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.119513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.193240 (E_RNA)
where:
Base-Base interactions energy: -731.351
where: short stacking energy: -296.697
Base-Backbone interact. energy: 1.594
local terms energy: -302.436268
where:
bonds (distance) C4'-P energy: -60.270
bonds (distance) P-C4' energy: -53.822
flat angles C4'-P-C4' energy: -64.924
flat angles P-C4'-P energy: -42.028
tors. eta vs tors. theta energy: -81.392
Dist. restrs. and SS energy: 5.074 (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: 10
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -969.617875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.617875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.779901 (E_RNA)
where:
Base-Base interactions energy: -696.758
where: short stacking energy: -274.425
Base-Backbone interact. energy: -2.207
local terms energy: -274.815117
where:
bonds (distance) C4'-P energy: -58.387
bonds (distance) P-C4' energy: -59.472
flat angles C4'-P-C4' energy: -46.928
flat angles P-C4'-P energy: -35.647
tors. eta vs tors. theta energy: -74.380
Dist. restrs. and SS energy: 4.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1300.841683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.841683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.456558 (E_RNA)
where:
Base-Base interactions energy: -917.828
where: short stacking energy: -385.996
Base-Backbone interact. energy: -0.460
local terms energy: -384.774611
where:
bonds (distance) C4'-P energy: -61.505
bonds (distance) P-C4' energy: -70.910
flat angles C4'-P-C4' energy: -85.242
flat angles P-C4'-P energy: -54.203
tors. eta vs tors. theta energy: -112.914
Dist. restrs. and SS energy: 1.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1254.663397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.663397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.804579 (E_RNA)
where:
Base-Base interactions energy: -878.672
where: short stacking energy: -369.306
Base-Backbone interact. energy: -0.783
local terms energy: -377.348624
where:
bonds (distance) C4'-P energy: -71.705
bonds (distance) P-C4' energy: -68.566
flat angles C4'-P-C4' energy: -72.765
flat angles P-C4'-P energy: -60.444
tors. eta vs tors. theta energy: -103.868
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1221.609276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.609276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.635268 (E_RNA)
where:
Base-Base interactions energy: -876.411
where: short stacking energy: -353.164
Base-Backbone interact. energy: -1.417
local terms energy: -345.807165
where:
bonds (distance) C4'-P energy: -56.791
bonds (distance) P-C4' energy: -68.665
flat angles C4'-P-C4' energy: -77.259
flat angles P-C4'-P energy: -45.999
tors. eta vs tors. theta energy: -97.093
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1197.199869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.199869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.037318 (E_RNA)
where:
Base-Base interactions energy: -856.117
where: short stacking energy: -341.155
Base-Backbone interact. energy: -2.664
local terms energy: -343.255854
where:
bonds (distance) C4'-P energy: -58.717
bonds (distance) P-C4' energy: -60.408
flat angles C4'-P-C4' energy: -75.072
flat angles P-C4'-P energy: -58.682
tors. eta vs tors. theta energy: -90.376
Dist. restrs. and SS energy: 4.837 (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: 3
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -1147.884108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.884108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.098041 (E_RNA)
where:
Base-Base interactions energy: -818.995
where: short stacking energy: -331.645
Base-Backbone interact. energy: -2.131
local terms energy: -328.972655
where:
bonds (distance) C4'-P energy: -52.893
bonds (distance) P-C4' energy: -61.615
flat angles C4'-P-C4' energy: -73.483
flat angles P-C4'-P energy: -47.831
tors. eta vs tors. theta energy: -93.150
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -1131.760508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.760508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.263101 (E_RNA)
where:
Base-Base interactions energy: -809.150
where: short stacking energy: -334.809
Base-Backbone interact. energy: 0.841
local terms energy: -325.954783
where:
bonds (distance) C4'-P energy: -54.739
bonds (distance) P-C4' energy: -58.175
flat angles C4'-P-C4' energy: -67.668
flat angles P-C4'-P energy: -50.156
tors. eta vs tors. theta energy: -95.216
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -1108.618863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.618863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.589892 (E_RNA)
where:
Base-Base interactions energy: -796.711
where: short stacking energy: -327.599
Base-Backbone interact. energy: -0.609
local terms energy: -314.269265
where:
bonds (distance) C4'-P energy: -55.081
bonds (distance) P-C4' energy: -52.489
flat angles C4'-P-C4' energy: -66.730
flat angles P-C4'-P energy: -45.319
tors. eta vs tors. theta energy: -94.651
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -1071.000581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.000581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.806065 (E_RNA)
where:
Base-Base interactions energy: -754.828
where: short stacking energy: -295.680
Base-Backbone interact. energy: 0.738
local terms energy: -322.716493
where:
bonds (distance) C4'-P energy: -56.345
bonds (distance) P-C4' energy: -63.116
flat angles C4'-P-C4' energy: -72.394
flat angles P-C4'-P energy: -46.167
tors. eta vs tors. theta energy: -84.694
Dist. restrs. and SS energy: 5.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -1003.386381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.386381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.195712 (E_RNA)
where:
Base-Base interactions energy: -707.714
where: short stacking energy: -293.014
Base-Backbone interact. energy: 0.159
local terms energy: -305.640911
where:
bonds (distance) C4'-P energy: -59.698
bonds (distance) P-C4' energy: -55.810
flat angles C4'-P-C4' energy: -74.414
flat angles P-C4'-P energy: -30.363
tors. eta vs tors. theta energy: -85.356
Dist. restrs. and SS energy: 9.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -1013.213521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.213521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.849975 (E_RNA)
where:
Base-Base interactions energy: -732.598
where: short stacking energy: -297.297
Base-Backbone interact. energy: -1.018
local terms energy: -288.233355
where:
bonds (distance) C4'-P energy: -59.145
bonds (distance) P-C4' energy: -51.997
flat angles C4'-P-C4' energy: -64.208
flat angles P-C4'-P energy: -37.664
tors. eta vs tors. theta energy: -75.220
Dist. restrs. and SS energy: 8.636 (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: 57
Temperature: 0.900000
Total energy: -1318.963196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.963196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.814857 (E_RNA)
where:
Base-Base interactions energy: -928.140
where: short stacking energy: -386.064
Base-Backbone interact. energy: -0.209
local terms energy: -392.465784
where:
bonds (distance) C4'-P energy: -70.534
bonds (distance) P-C4' energy: -67.404
flat angles C4'-P-C4' energy: -84.120
flat angles P-C4'-P energy: -56.745
tors. eta vs tors. theta energy: -113.663
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1260.598575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.598575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.860639 (E_RNA)
where:
Base-Base interactions energy: -889.396
where: short stacking energy: -365.773
Base-Backbone interact. energy: 0.281
local terms energy: -373.745722
where:
bonds (distance) C4'-P energy: -61.500
bonds (distance) P-C4' energy: -75.831
flat angles C4'-P-C4' energy: -82.778
flat angles P-C4'-P energy: -51.621
tors. eta vs tors. theta energy: -102.016
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1225.754319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.754319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.741110 (E_RNA)
where:
Base-Base interactions energy: -871.984
where: short stacking energy: -367.893
Base-Backbone interact. energy: -2.378
local terms energy: -353.379188
where:
bonds (distance) C4'-P energy: -63.783
bonds (distance) P-C4' energy: -67.600
flat angles C4'-P-C4' energy: -76.829
flat angles P-C4'-P energy: -41.232
tors. eta vs tors. theta energy: -103.936
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -1157.762075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.762075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.926405 (E_RNA)
where:
Base-Base interactions energy: -833.330
where: short stacking energy: -339.761
Base-Backbone interact. energy: 1.828
local terms energy: -332.424149
where:
bonds (distance) C4'-P energy: -61.881
bonds (distance) P-C4' energy: -63.221
flat angles C4'-P-C4' energy: -66.356
flat angles P-C4'-P energy: -49.686
tors. eta vs tors. theta energy: -91.280
Dist. restrs. and SS energy: 6.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1155.758195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.758195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.704281 (E_RNA)
where:
Base-Base interactions energy: -825.517
where: short stacking energy: -324.973
Base-Backbone interact. energy: -1.615
local terms energy: -330.572258
where:
bonds (distance) C4'-P energy: -59.257
bonds (distance) P-C4' energy: -62.225
flat angles C4'-P-C4' energy: -63.952
flat angles P-C4'-P energy: -49.213
tors. eta vs tors. theta energy: -95.925
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -1154.468467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.468467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.868639 (E_RNA)
where:
Base-Base interactions energy: -822.788
where: short stacking energy: -336.041
Base-Backbone interact. energy: 3.405
local terms energy: -338.173472
where:
bonds (distance) C4'-P energy: -62.020
bonds (distance) P-C4' energy: -67.023
flat angles C4'-P-C4' energy: -65.366
flat angles P-C4'-P energy: -46.212
tors. eta vs tors. theta energy: -97.552
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -1152.113108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.113108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.920954 (E_RNA)
where:
Base-Base interactions energy: -828.938
where: short stacking energy: -333.672
Base-Backbone interact. energy: -1.894
local terms energy: -323.089701
where:
bonds (distance) C4'-P energy: -56.097
bonds (distance) P-C4' energy: -59.130
flat angles C4'-P-C4' energy: -56.141
flat angles P-C4'-P energy: -50.569
tors. eta vs tors. theta energy: -101.153
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -1023.771551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.771551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.795879 (E_RNA)
where:
Base-Base interactions energy: -722.634
where: short stacking energy: -296.918
Base-Backbone interact. energy: 2.918
local terms energy: -310.079741
where:
bonds (distance) C4'-P energy: -43.150
bonds (distance) P-C4' energy: -54.557
flat angles C4'-P-C4' energy: -76.150
flat angles P-C4'-P energy: -52.193
tors. eta vs tors. theta energy: -84.029
Dist. restrs. and SS energy: 6.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -1014.303882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.303882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.015197 (E_RNA)
where:
Base-Base interactions energy: -717.240
where: short stacking energy: -286.894
Base-Backbone interact. energy: -0.952
local terms energy: -297.823636
where:
bonds (distance) C4'-P energy: -50.621
bonds (distance) P-C4' energy: -60.349
flat angles C4'-P-C4' energy: -58.485
flat angles P-C4'-P energy: -45.590
tors. eta vs tors. theta energy: -82.778
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -995.688651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.688651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.776017 (E_RNA)
where:
Base-Base interactions energy: -729.852
where: short stacking energy: -270.589
Base-Backbone interact. energy: 0.779
local terms energy: -271.703463
where:
bonds (distance) C4'-P energy: -45.180
bonds (distance) P-C4' energy: -52.715
flat angles C4'-P-C4' energy: -59.278
flat angles P-C4'-P energy: -34.478
tors. eta vs tors. theta energy: -80.053
Dist. restrs. and SS energy: 5.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1334.954368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.954368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.244835 (E_RNA)
where:
Base-Base interactions energy: -924.577
where: short stacking energy: -381.273
Base-Backbone interact. energy: 0.148
local terms energy: -411.815449
where:
bonds (distance) C4'-P energy: -71.420
bonds (distance) P-C4' energy: -78.955
flat angles C4'-P-C4' energy: -84.106
flat angles P-C4'-P energy: -63.720
tors. eta vs tors. theta energy: -113.614
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1265.401851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.401851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.139890 (E_RNA)
where:
Base-Base interactions energy: -904.002
where: short stacking energy: -388.826
Base-Backbone interact. energy: 0.047
local terms energy: -363.184683
where:
bonds (distance) C4'-P energy: -59.214
bonds (distance) P-C4' energy: -71.098
flat angles C4'-P-C4' energy: -69.528
flat angles P-C4'-P energy: -52.410
tors. eta vs tors. theta energy: -110.934
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: 3, replica: 9
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1215.743306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.743306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.916455 (E_RNA)
where:
Base-Base interactions energy: -858.352
where: short stacking energy: -339.572
Base-Backbone interact. energy: -0.678
local terms energy: -359.886504
where:
bonds (distance) C4'-P energy: -63.055
bonds (distance) P-C4' energy: -70.324
flat angles C4'-P-C4' energy: -79.085
flat angles P-C4'-P energy: -53.419
tors. eta vs tors. theta energy: -94.004
Dist. restrs. and SS energy: 3.173 (S_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: 58
Temperature: 1.050000
Total energy: -1188.219949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.219949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.310162 (E_RNA)
where:
Base-Base interactions energy: -844.934
where: short stacking energy: -329.448
Base-Backbone interact. energy: -2.495
local terms energy: -346.880615
where:
bonds (distance) C4'-P energy: -63.615
bonds (distance) P-C4' energy: -68.413
flat angles C4'-P-C4' energy: -75.678
flat angles P-C4'-P energy: -47.132
tors. eta vs tors. theta energy: -92.043
Dist. restrs. and SS energy: 6.090 (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: 3
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -1169.391418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.391418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.022726 (E_RNA)
where:
Base-Base interactions energy: -849.690
where: short stacking energy: -353.514
Base-Backbone interact. energy: -0.205
local terms energy: -321.128226
where:
bonds (distance) C4'-P energy: -46.520
bonds (distance) P-C4' energy: -58.675
flat angles C4'-P-C4' energy: -67.494
flat angles P-C4'-P energy: -53.839
tors. eta vs tors. theta energy: -94.600
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -1116.171538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.171538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.440474 (E_RNA)
where:
Base-Base interactions energy: -799.406
where: short stacking energy: -315.907
Base-Backbone interact. energy: 2.479
local terms energy: -321.513140
where:
bonds (distance) C4'-P energy: -61.121
bonds (distance) P-C4' energy: -60.121
flat angles C4'-P-C4' energy: -78.482
flat angles P-C4'-P energy: -35.891
tors. eta vs tors. theta energy: -85.899
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -1141.315766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.315766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.097765 (E_RNA)
where:
Base-Base interactions energy: -795.330
where: short stacking energy: -318.389
Base-Backbone interact. energy: -0.720
local terms energy: -348.327363
where:
bonds (distance) C4'-P energy: -61.547
bonds (distance) P-C4' energy: -72.434
flat angles C4'-P-C4' energy: -70.739
flat angles P-C4'-P energy: -45.673
tors. eta vs tors. theta energy: -97.934
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -1034.935893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.935893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.706993 (E_RNA)
where:
Base-Base interactions energy: -750.822
where: short stacking energy: -299.574
Base-Backbone interact. energy: 0.693
local terms energy: -287.577134
where:
bonds (distance) C4'-P energy: -40.813
bonds (distance) P-C4' energy: -54.868
flat angles C4'-P-C4' energy: -59.767
flat angles P-C4'-P energy: -46.661
tors. eta vs tors. theta energy: -85.469
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: 9, replica: 8
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -1019.760543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.760543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.141653 (E_RNA)
where:
Base-Base interactions energy: -716.667
where: short stacking energy: -288.735
Base-Backbone interact. energy: -2.137
local terms energy: -305.338079
where:
bonds (distance) C4'-P energy: -45.352
bonds (distance) P-C4' energy: -65.582
flat angles C4'-P-C4' energy: -71.506
flat angles P-C4'-P energy: -47.576
tors. eta vs tors. theta energy: -75.322
Dist. restrs. and SS energy: 4.381 (S_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: 58
Temperature: 1.350000
Total energy: -987.624063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.624063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.693687 (E_RNA)
where:
Base-Base interactions energy: -729.764
where: short stacking energy: -301.277
Base-Backbone interact. energy: 1.250
local terms energy: -264.179640
where:
bonds (distance) C4'-P energy: -50.920
bonds (distance) P-C4' energy: -41.677
flat angles C4'-P-C4' energy: -59.243
flat angles P-C4'-P energy: -31.617
tors. eta vs tors. theta energy: -80.723
Dist. restrs. and SS energy: 5.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1312.615802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.615802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.000572 (E_RNA)
where:
Base-Base interactions energy: -918.964
where: short stacking energy: -382.816
Base-Backbone interact. energy: -2.138
local terms energy: -392.898909
where:
bonds (distance) C4'-P energy: -71.952
bonds (distance) P-C4' energy: -72.874
flat angles C4'-P-C4' energy: -82.487
flat angles P-C4'-P energy: -52.942
tors. eta vs tors. theta energy: -112.644
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: 2, replica: 5
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1250.496107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.496107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.004152 (E_RNA)
where:
Base-Base interactions energy: -879.189
where: short stacking energy: -368.215
Base-Backbone interact. energy: -2.150
local terms energy: -370.665605
where:
bonds (distance) C4'-P energy: -65.338
bonds (distance) P-C4' energy: -69.841
flat angles C4'-P-C4' energy: -81.376
flat angles P-C4'-P energy: -46.397
tors. eta vs tors. theta energy: -107.715
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: 3, replica: 9
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1215.843915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.843915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.308276 (E_RNA)
where:
Base-Base interactions energy: -875.257
where: short stacking energy: -353.616
Base-Backbone interact. energy: -0.230
local terms energy: -342.430155
where:
bonds (distance) C4'-P energy: -60.344
bonds (distance) P-C4' energy: -59.583
flat angles C4'-P-C4' energy: -74.073
flat angles P-C4'-P energy: -54.497
tors. eta vs tors. theta energy: -93.933
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1176.918815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.918815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.622994 (E_RNA)
where:
Base-Base interactions energy: -836.625
where: short stacking energy: -340.731
Base-Backbone interact. energy: -0.693
local terms energy: -343.305832
where:
bonds (distance) C4'-P energy: -61.136
bonds (distance) P-C4' energy: -64.535
flat angles C4'-P-C4' energy: -69.329
flat angles P-C4'-P energy: -48.031
tors. eta vs tors. theta energy: -100.274
Dist. restrs. and SS energy: 3.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -1170.951193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.951193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.621638 (E_RNA)
where:
Base-Base interactions energy: -832.946
where: short stacking energy: -332.355
Base-Backbone interact. energy: 1.933
local terms energy: -341.607989
where:
bonds (distance) C4'-P energy: -65.033
bonds (distance) P-C4' energy: -62.888
flat angles C4'-P-C4' energy: -71.392
flat angles P-C4'-P energy: -46.292
tors. eta vs tors. theta energy: -96.003
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -1127.856850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.856850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.955116 (E_RNA)
where:
Base-Base interactions energy: -824.596
where: short stacking energy: -338.991
Base-Backbone interact. energy: 1.405
local terms energy: -306.764531
where:
bonds (distance) C4'-P energy: -49.868
bonds (distance) P-C4' energy: -47.235
flat angles C4'-P-C4' energy: -67.907
flat angles P-C4'-P energy: -45.923
tors. eta vs tors. theta energy: -95.831
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -1130.239523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.239523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.399760 (E_RNA)
where:
Base-Base interactions energy: -787.726
where: short stacking energy: -314.746
Base-Backbone interact. energy: -1.461
local terms energy: -343.212331
where:
bonds (distance) C4'-P energy: -53.706
bonds (distance) P-C4' energy: -63.840
flat angles C4'-P-C4' energy: -67.687
flat angles P-C4'-P energy: -60.689
tors. eta vs tors. theta energy: -97.290
Dist. restrs. and SS energy: 2.160 (S_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: 59
Temperature: 1.250000
Total energy: -1056.799891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.799891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.656670 (E_RNA)
where:
Base-Base interactions energy: -770.881
where: short stacking energy: -301.486
Base-Backbone interact. energy: 0.799
local terms energy: -288.574593
where:
bonds (distance) C4'-P energy: -51.136
bonds (distance) P-C4' energy: -53.256
flat angles C4'-P-C4' energy: -68.413
flat angles P-C4'-P energy: -33.982
tors. eta vs tors. theta energy: -81.788
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -996.980450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.980450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.877247 (E_RNA)
where:
Base-Base interactions energy: -721.838
where: short stacking energy: -279.822
Base-Backbone interact. energy: -1.680
local terms energy: -277.359510
where:
bonds (distance) C4'-P energy: -51.432
bonds (distance) P-C4' energy: -45.543
flat angles C4'-P-C4' energy: -60.341
flat angles P-C4'-P energy: -38.593
tors. eta vs tors. theta energy: -81.452
Dist. restrs. and SS energy: 3.897 (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: 10
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -1016.656864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.656864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.592649 (E_RNA)
where:
Base-Base interactions energy: -735.667
where: short stacking energy: -304.237
Base-Backbone interact. energy: 0.856
local terms energy: -286.780812
where:
bonds (distance) C4'-P energy: -38.960
bonds (distance) P-C4' energy: -53.116
flat angles C4'-P-C4' energy: -62.166
flat angles P-C4'-P energy: -47.793
tors. eta vs tors. theta energy: -84.746
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: 1, replica: 7
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1313.716533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.716533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.014487 (E_RNA)
where:
Base-Base interactions energy: -931.497
where: short stacking energy: -388.486
Base-Backbone interact. energy: -2.939
local terms energy: -380.578441
where:
bonds (distance) C4'-P energy: -66.740
bonds (distance) P-C4' energy: -72.874
flat angles C4'-P-C4' energy: -69.227
flat angles P-C4'-P energy: -58.206
tors. eta vs tors. theta energy: -113.531
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1273.329455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.329455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.832665 (E_RNA)
where:
Base-Base interactions energy: -905.797
where: short stacking energy: -374.194
Base-Backbone interact. energy: 1.235
local terms energy: -370.270076
where:
bonds (distance) C4'-P energy: -59.923
bonds (distance) P-C4' energy: -67.151
flat angles C4'-P-C4' energy: -83.650
flat angles P-C4'-P energy: -51.867
tors. eta vs tors. theta energy: -107.679
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: 3, replica: 9
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1216.070635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.070635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.770924 (E_RNA)
where:
Base-Base interactions energy: -860.392
where: short stacking energy: -353.039
Base-Backbone interact. energy: -0.346
local terms energy: -357.033515
where:
bonds (distance) C4'-P energy: -68.622
bonds (distance) P-C4' energy: -63.561
flat angles C4'-P-C4' energy: -77.587
flat angles P-C4'-P energy: -51.471
tors. eta vs tors. theta energy: -95.794
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1176.810017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.810017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.567880 (E_RNA)
where:
Base-Base interactions energy: -849.877
where: short stacking energy: -325.573
Base-Backbone interact. energy: -1.743
local terms energy: -329.947379
where:
bonds (distance) C4'-P energy: -58.972
bonds (distance) P-C4' energy: -61.660
flat angles C4'-P-C4' energy: -69.481
flat angles P-C4'-P energy: -48.489
tors. eta vs tors. theta energy: -91.345
Dist. restrs. and SS energy: 4.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1168.604476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.693324 (E_RNA)
where:
Base-Base interactions energy: -822.870
where: short stacking energy: -328.576
Base-Backbone interact. energy: 0.388
local terms energy: -348.211114
where:
bonds (distance) C4'-P energy: -56.284
bonds (distance) P-C4' energy: -66.139
flat angles C4'-P-C4' energy: -73.841
flat angles P-C4'-P energy: -50.034
tors. eta vs tors. theta energy: -101.913
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -1142.275477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.275477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.681263 (E_RNA)
where:
Base-Base interactions energy: -803.906
where: short stacking energy: -330.043
Base-Backbone interact. energy: -1.257
local terms energy: -339.517944
where:
bonds (distance) C4'-P energy: -53.771
bonds (distance) P-C4' energy: -64.462
flat angles C4'-P-C4' energy: -68.954
flat angles P-C4'-P energy: -49.933
tors. eta vs tors. theta energy: -102.398
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -1124.143081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.143081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.453995 (E_RNA)
where:
Base-Base interactions energy: -811.236
where: short stacking energy: -313.819
Base-Backbone interact. energy: 3.116
local terms energy: -318.334628
where:
bonds (distance) C4'-P energy: -55.583
bonds (distance) P-C4' energy: -52.509
flat angles C4'-P-C4' energy: -66.364
flat angles P-C4'-P energy: -57.815
tors. eta vs tors. theta energy: -86.064
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -1039.335415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.335415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.425495 (E_RNA)
where:
Base-Base interactions energy: -740.708
where: short stacking energy: -287.572
Base-Backbone interact. energy: 2.371
local terms energy: -305.088379
where:
bonds (distance) C4'-P energy: -60.738
bonds (distance) P-C4' energy: -55.195
flat angles C4'-P-C4' energy: -61.317
flat angles P-C4'-P energy: -40.677
tors. eta vs tors. theta energy: -87.160
Dist. restrs. and SS energy: 4.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -1020.513909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.513909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.997522 (E_RNA)
where:
Base-Base interactions energy: -747.060
where: short stacking energy: -299.238
Base-Backbone interact. energy: 1.369
local terms energy: -278.306260
where:
bonds (distance) C4'-P energy: -39.102
bonds (distance) P-C4' energy: -65.239
flat angles C4'-P-C4' energy: -56.107
flat angles P-C4'-P energy: -39.015
tors. eta vs tors. theta energy: -78.843
Dist. restrs. and SS energy: 3.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -986.561013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.561013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.140729 (E_RNA)
where:
Base-Base interactions energy: -704.790
where: short stacking energy: -279.905
Base-Backbone interact. energy: -0.814
local terms energy: -287.536621
where:
bonds (distance) C4'-P energy: -48.755
bonds (distance) P-C4' energy: -70.303
flat angles C4'-P-C4' energy: -60.351
flat angles P-C4'-P energy: -40.205
tors. eta vs tors. theta energy: -67.923
Dist. restrs. and SS energy: 6.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1318.327063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.327063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.052597 (E_RNA)
where:
Base-Base interactions energy: -932.256
where: short stacking energy: -376.539
Base-Backbone interact. energy: -0.690
local terms energy: -387.106035
where:
bonds (distance) C4'-P energy: -62.564
bonds (distance) P-C4' energy: -72.873
flat angles C4'-P-C4' energy: -81.133
flat angles P-C4'-P energy: -55.151
tors. eta vs tors. theta energy: -115.385
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1262.650366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.650366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.908048 (E_RNA)
where:
Base-Base interactions energy: -882.735
where: short stacking energy: -370.916
Base-Backbone interact. energy: -0.837
local terms energy: -381.335969
where:
bonds (distance) C4'-P energy: -65.951
bonds (distance) P-C4' energy: -63.739
flat angles C4'-P-C4' energy: -77.721
flat angles P-C4'-P energy: -60.394
tors. eta vs tors. theta energy: -113.532
Dist. restrs. and SS energy: 2.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1227.810905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.810905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.244094 (E_RNA)
where:
Base-Base interactions energy: -879.077
where: short stacking energy: -379.956
Base-Backbone interact. energy: 0.083
local terms energy: -350.250757
where:
bonds (distance) C4'-P energy: -63.697
bonds (distance) P-C4' energy: -63.190
flat angles C4'-P-C4' energy: -79.176
flat angles P-C4'-P energy: -43.111
tors. eta vs tors. theta energy: -101.078
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: 4, replica: 6
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1181.424419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.424419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.910456 (E_RNA)
where:
Base-Base interactions energy: -845.464
where: short stacking energy: -329.149
Base-Backbone interact. energy: -1.576
local terms energy: -340.870452
where:
bonds (distance) C4'-P energy: -64.293
bonds (distance) P-C4' energy: -62.719
flat angles C4'-P-C4' energy: -72.671
flat angles P-C4'-P energy: -49.231
tors. eta vs tors. theta energy: -91.957
Dist. restrs. and SS energy: 6.486 (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: 2
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1145.724404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.724404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.414335 (E_RNA)
where:
Base-Base interactions energy: -816.762
where: short stacking energy: -330.074
Base-Backbone interact. energy: -0.401
local terms energy: -331.251672
where:
bonds (distance) C4'-P energy: -62.787
bonds (distance) P-C4' energy: -56.336
flat angles C4'-P-C4' energy: -73.523
flat angles P-C4'-P energy: -48.974
tors. eta vs tors. theta energy: -89.632
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: 6, replica: 1
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -1148.044092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.044092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.446464 (E_RNA)
where:
Base-Base interactions energy: -809.915
where: short stacking energy: -321.834
Base-Backbone interact. energy: -1.070
local terms energy: -339.460760
where:
bonds (distance) C4'-P energy: -57.795
bonds (distance) P-C4' energy: -64.510
flat angles C4'-P-C4' energy: -70.194
flat angles P-C4'-P energy: -50.656
tors. eta vs tors. theta energy: -96.307
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: 3
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -1101.526065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.526065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.059156 (E_RNA)
where:
Base-Base interactions energy: -778.753
where: short stacking energy: -316.834
Base-Backbone interact. energy: -1.038
local terms energy: -324.268593
where:
bonds (distance) C4'-P energy: -56.803
bonds (distance) P-C4' energy: -58.933
flat angles C4'-P-C4' energy: -73.760
flat angles P-C4'-P energy: -48.780
tors. eta vs tors. theta energy: -85.992
Dist. restrs. and SS energy: 2.533 (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: 4
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -1054.556385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.556385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.971566 (E_RNA)
where:
Base-Base interactions energy: -758.787
where: short stacking energy: -291.001
Base-Backbone interact. energy: 0.257
local terms energy: -302.442062
where:
bonds (distance) C4'-P energy: -56.066
bonds (distance) P-C4' energy: -52.861
flat angles C4'-P-C4' energy: -72.225
flat angles P-C4'-P energy: -38.527
tors. eta vs tors. theta energy: -82.763
Dist. restrs. and SS energy: 6.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -1005.711750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.711750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.396151 (E_RNA)
where:
Base-Base interactions energy: -735.790
where: short stacking energy: -291.947
Base-Backbone interact. energy: 0.329
local terms energy: -272.935353
where:
bonds (distance) C4'-P energy: -50.557
bonds (distance) P-C4' energy: -44.461
flat angles C4'-P-C4' energy: -62.027
flat angles P-C4'-P energy: -41.793
tors. eta vs tors. theta energy: -74.096
Dist. restrs. and SS energy: 2.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -995.625232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.625232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.646111 (E_RNA)
where:
Base-Base interactions energy: -712.566
where: short stacking energy: -282.764
Base-Backbone interact. energy: 6.894
local terms energy: -297.974732
where:
bonds (distance) C4'-P energy: -61.565
bonds (distance) P-C4' energy: -56.682
flat angles C4'-P-C4' energy: -63.181
flat angles P-C4'-P energy: -43.665
tors. eta vs tors. theta energy: -72.883
Dist. restrs. and SS energy: 8.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1316.034931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.034931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.265234 (E_RNA)
where:
Base-Base interactions energy: -927.074
where: short stacking energy: -395.317
Base-Backbone interact. energy: -1.608
local terms energy: -389.583060
where:
bonds (distance) C4'-P energy: -66.215
bonds (distance) P-C4' energy: -63.488
flat angles C4'-P-C4' energy: -81.937
flat angles P-C4'-P energy: -61.372
tors. eta vs tors. theta energy: -116.570
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1263.071197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.071197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.201152 (E_RNA)
where:
Base-Base interactions energy: -883.198
where: short stacking energy: -366.487
Base-Backbone interact. energy: -0.579
local terms energy: -381.424409
where:
bonds (distance) C4'-P energy: -63.857
bonds (distance) P-C4' energy: -67.430
flat angles C4'-P-C4' energy: -80.264
flat angles P-C4'-P energy: -53.804
tors. eta vs tors. theta energy: -116.069
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: 3, replica: 6
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1209.649588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.649588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.280912 (E_RNA)
where:
Base-Base interactions energy: -863.667
where: short stacking energy: -352.141
Base-Backbone interact. energy: -0.201
local terms energy: -350.412550
where:
bonds (distance) C4'-P energy: -56.804
bonds (distance) P-C4' energy: -65.455
flat angles C4'-P-C4' energy: -76.228
flat angles P-C4'-P energy: -54.370
tors. eta vs tors. theta energy: -97.556
Dist. restrs. and SS energy: 4.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1196.724585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.724585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.936598 (E_RNA)
where:
Base-Base interactions energy: -845.321
where: short stacking energy: -340.132
Base-Backbone interact. energy: -0.856
local terms energy: -351.759667
where:
bonds (distance) C4'-P energy: -56.379
bonds (distance) P-C4' energy: -68.697
flat angles C4'-P-C4' energy: -75.742
flat angles P-C4'-P energy: -53.337
tors. eta vs tors. theta energy: -97.605
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -1151.454718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.454718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.734177 (E_RNA)
where:
Base-Base interactions energy: -821.921
where: short stacking energy: -348.669
Base-Backbone interact. energy: -0.955
local terms energy: -330.858201
where:
bonds (distance) C4'-P energy: -61.021
bonds (distance) P-C4' energy: -56.898
flat angles C4'-P-C4' energy: -77.781
flat angles P-C4'-P energy: -39.873
tors. eta vs tors. theta energy: -95.286
Dist. restrs. and SS energy: 2.279 (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: 1
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -1132.476206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.476206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.036000 (E_RNA)
where:
Base-Base interactions energy: -809.163
where: short stacking energy: -334.659
Base-Backbone interact. energy: 0.672
local terms energy: -327.571185
where:
bonds (distance) C4'-P energy: -57.769
bonds (distance) P-C4' energy: -54.755
flat angles C4'-P-C4' energy: -72.566
flat angles P-C4'-P energy: -43.606
tors. eta vs tors. theta energy: -98.875
Dist. restrs. and SS energy: 3.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -1122.155227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.155227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.967620 (E_RNA)
where:
Base-Base interactions energy: -815.489
where: short stacking energy: -322.950
Base-Backbone interact. energy: 5.917
local terms energy: -314.395388
where:
bonds (distance) C4'-P energy: -50.816
bonds (distance) P-C4' energy: -63.134
flat angles C4'-P-C4' energy: -62.876
flat angles P-C4'-P energy: -41.416
tors. eta vs tors. theta energy: -96.153
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -1054.454243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.454243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.459661 (E_RNA)
where:
Base-Base interactions energy: -751.371
where: short stacking energy: -302.293
Base-Backbone interact. energy: -0.916
local terms energy: -305.172303
where:
bonds (distance) C4'-P energy: -44.025
bonds (distance) P-C4' energy: -62.288
flat angles C4'-P-C4' energy: -74.750
flat angles P-C4'-P energy: -40.419
tors. eta vs tors. theta energy: -83.690
Dist. restrs. and SS energy: 3.005 (S_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: 62
Temperature: 1.300000
Total energy: -1003.289459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.289459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.046780 (E_RNA)
where:
Base-Base interactions energy: -729.347
where: short stacking energy: -279.731
Base-Backbone interact. energy: 2.372
local terms energy: -279.071655
where:
bonds (distance) C4'-P energy: -39.544
bonds (distance) P-C4' energy: -58.024
flat angles C4'-P-C4' energy: -66.873
flat angles P-C4'-P energy: -31.824
tors. eta vs tors. theta energy: -82.807
Dist. restrs. and SS energy: 2.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -947.550344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.550344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.869881 (E_RNA)
where:
Base-Base interactions energy: -679.874
where: short stacking energy: -279.914
Base-Backbone interact. energy: 1.995
local terms energy: -273.991632
where:
bonds (distance) C4'-P energy: -54.465
bonds (distance) P-C4' energy: -42.045
flat angles C4'-P-C4' energy: -63.454
flat angles P-C4'-P energy: -35.100
tors. eta vs tors. theta energy: -78.928
Dist. restrs. and SS energy: 4.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1315.504081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.504081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.961869 (E_RNA)
where:
Base-Base interactions energy: -926.908
where: short stacking energy: -393.121
Base-Backbone interact. energy: -2.829
local terms energy: -388.225624
where:
bonds (distance) C4'-P energy: -66.047
bonds (distance) P-C4' energy: -64.179
flat angles C4'-P-C4' energy: -81.278
flat angles P-C4'-P energy: -59.043
tors. eta vs tors. theta energy: -117.678
Dist. restrs. and SS energy: 2.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1261.285699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.285699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.810133 (E_RNA)
where:
Base-Base interactions energy: -893.508
where: short stacking energy: -380.199
Base-Backbone interact. energy: -1.018
local terms energy: -369.284448
where:
bonds (distance) C4'-P energy: -61.401
bonds (distance) P-C4' energy: -72.611
flat angles C4'-P-C4' energy: -75.059
flat angles P-C4'-P energy: -47.498
tors. eta vs tors. theta energy: -112.716
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1206.823014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.823014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.769466 (E_RNA)
where:
Base-Base interactions energy: -861.695
where: short stacking energy: -337.648
Base-Backbone interact. energy: -0.530
local terms energy: -350.545215
where:
bonds (distance) C4'-P energy: -69.208
bonds (distance) P-C4' energy: -65.496
flat angles C4'-P-C4' energy: -69.467
flat angles P-C4'-P energy: -52.056
tors. eta vs tors. theta energy: -94.318
Dist. restrs. and SS energy: 5.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -1191.993176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.993176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.713233 (E_RNA)
where:
Base-Base interactions energy: -843.245
where: short stacking energy: -347.245
Base-Backbone interact. energy: -0.492
local terms energy: -350.976795
where:
bonds (distance) C4'-P energy: -63.633
bonds (distance) P-C4' energy: -58.767
flat angles C4'-P-C4' energy: -75.055
flat angles P-C4'-P energy: -51.905
tors. eta vs tors. theta energy: -101.617
Dist. restrs. and SS energy: 2.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -1164.599622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.599622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.624792 (E_RNA)
where:
Base-Base interactions energy: -826.757
where: short stacking energy: -333.056
Base-Backbone interact. energy: -0.239
local terms energy: -339.629065
where:
bonds (distance) C4'-P energy: -60.109
bonds (distance) P-C4' energy: -63.412
flat angles C4'-P-C4' energy: -69.884
flat angles P-C4'-P energy: -49.686
tors. eta vs tors. theta energy: -96.539
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -1163.102521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.102521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.678445 (E_RNA)
where:
Base-Base interactions energy: -829.430
where: short stacking energy: -346.145
Base-Backbone interact. energy: -0.417
local terms energy: -337.292045
where:
bonds (distance) C4'-P energy: -49.690
bonds (distance) P-C4' energy: -60.872
flat angles C4'-P-C4' energy: -76.735
flat angles P-C4'-P energy: -52.910
tors. eta vs tors. theta energy: -97.085
Dist. restrs. and SS energy: 3.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -1111.191658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.191658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.293319 (E_RNA)
where:
Base-Base interactions energy: -803.367
where: short stacking energy: -322.530
Base-Backbone interact. energy: -0.136
local terms energy: -309.790166
where:
bonds (distance) C4'-P energy: -45.493
bonds (distance) P-C4' energy: -63.152
flat angles C4'-P-C4' energy: -70.235
flat angles P-C4'-P energy: -43.023
tors. eta vs tors. theta energy: -87.887
Dist. restrs. and SS energy: 2.102 (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: 10
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -1074.436505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.436505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.711996 (E_RNA)
where:
Base-Base interactions energy: -750.681
where: short stacking energy: -298.179
Base-Backbone interact. energy: -1.244
local terms energy: -325.787050
where:
bonds (distance) C4'-P energy: -57.660
bonds (distance) P-C4' energy: -63.600
flat angles C4'-P-C4' energy: -70.175
flat angles P-C4'-P energy: -44.355
tors. eta vs tors. theta energy: -89.997
Dist. restrs. and SS energy: 3.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -1017.914395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.914395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.767194 (E_RNA)
where:
Base-Base interactions energy: -719.790
where: short stacking energy: -299.545
Base-Backbone interact. energy: 0.934
local terms energy: -308.911081
where:
bonds (distance) C4'-P energy: -51.702
bonds (distance) P-C4' energy: -51.537
flat angles C4'-P-C4' energy: -71.549
flat angles P-C4'-P energy: -44.949
tors. eta vs tors. theta energy: -89.173
Dist. restrs. and SS energy: 9.853 (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: 8
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -941.181418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.181418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.063415 (E_RNA)
where:
Base-Base interactions energy: -666.745
where: short stacking energy: -255.607
Base-Backbone interact. energy: 4.667
local terms energy: -288.984925
where:
bonds (distance) C4'-P energy: -61.186
bonds (distance) P-C4' energy: -44.392
flat angles C4'-P-C4' energy: -63.667
flat angles P-C4'-P energy: -44.618
tors. eta vs tors. theta energy: -75.122
Dist. restrs. and SS energy: 9.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1315.841217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.841217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.156291 (E_RNA)
where:
Base-Base interactions energy: -933.166
where: short stacking energy: -397.394
Base-Backbone interact. energy: -0.891
local terms energy: -384.099294
where:
bonds (distance) C4'-P energy: -67.832
bonds (distance) P-C4' energy: -72.201
flat angles C4'-P-C4' energy: -76.326
flat angles P-C4'-P energy: -51.255
tors. eta vs tors. theta energy: -116.486
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: 2, replica: 5
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1255.444736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.444736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.644994 (E_RNA)
where:
Base-Base interactions energy: -880.200
where: short stacking energy: -356.869
Base-Backbone interact. energy: -1.896
local terms energy: -374.549354
where:
bonds (distance) C4'-P energy: -62.762
bonds (distance) P-C4' energy: -70.966
flat angles C4'-P-C4' energy: -76.683
flat angles P-C4'-P energy: -62.049
tors. eta vs tors. theta energy: -102.090
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1219.935890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.935890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.323553 (E_RNA)
where:
Base-Base interactions energy: -866.651
where: short stacking energy: -364.119
Base-Backbone interact. energy: -0.404
local terms energy: -355.268609
where:
bonds (distance) C4'-P energy: -56.387
bonds (distance) P-C4' energy: -55.304
flat angles C4'-P-C4' energy: -84.379
flat angles P-C4'-P energy: -56.904
tors. eta vs tors. theta energy: -102.295
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -1174.954978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.954978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.080980 (E_RNA)
where:
Base-Base interactions energy: -836.841
where: short stacking energy: -331.866
Base-Backbone interact. energy: 0.508
local terms energy: -343.748639
where:
bonds (distance) C4'-P energy: -56.693
bonds (distance) P-C4' energy: -65.169
flat angles C4'-P-C4' energy: -79.161
flat angles P-C4'-P energy: -51.623
tors. eta vs tors. theta energy: -91.103
Dist. restrs. and SS energy: 5.126 (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: 2
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -1163.983304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.983304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.381991 (E_RNA)
where:
Base-Base interactions energy: -829.714
where: short stacking energy: -339.806
Base-Backbone interact. energy: -0.405
local terms energy: -335.263428
where:
bonds (distance) C4'-P energy: -57.622
bonds (distance) P-C4' energy: -65.299
flat angles C4'-P-C4' energy: -70.505
flat angles P-C4'-P energy: -47.932
tors. eta vs tors. theta energy: -93.905
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: 1
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -1143.550244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.550244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.956140 (E_RNA)
where:
Base-Base interactions energy: -812.144
where: short stacking energy: -328.464
Base-Backbone interact. energy: -0.642
local terms energy: -333.177748
where:
bonds (distance) C4'-P energy: -60.037
bonds (distance) P-C4' energy: -67.436
flat angles C4'-P-C4' energy: -63.257
flat angles P-C4'-P energy: -50.571
tors. eta vs tors. theta energy: -91.877
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -1114.345061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.345061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.749357 (E_RNA)
where:
Base-Base interactions energy: -778.837
where: short stacking energy: -316.514
Base-Backbone interact. energy: 2.252
local terms energy: -341.163748
where:
bonds (distance) C4'-P energy: -60.029
bonds (distance) P-C4' energy: -60.740
flat angles C4'-P-C4' energy: -68.451
flat angles P-C4'-P energy: -53.495
tors. eta vs tors. theta energy: -98.449
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: 8, replica: 10
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -1062.196291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.196291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.036781 (E_RNA)
where:
Base-Base interactions energy: -764.781
where: short stacking energy: -302.468
Base-Backbone interact. energy: -0.196
local terms energy: -300.060010
where:
bonds (distance) C4'-P energy: -57.293
bonds (distance) P-C4' energy: -63.030
flat angles C4'-P-C4' energy: -65.058
flat angles P-C4'-P energy: -39.242
tors. eta vs tors. theta energy: -75.437
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: 9, replica: 8
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -965.942852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.942852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.822356 (E_RNA)
where:
Base-Base interactions energy: -697.655
where: short stacking energy: -263.031
Base-Backbone interact. energy: 0.142
local terms energy: -276.309802
where:
bonds (distance) C4'-P energy: -39.706
bonds (distance) P-C4' energy: -55.741
flat angles C4'-P-C4' energy: -58.490
flat angles P-C4'-P energy: -45.028
tors. eta vs tors. theta energy: -77.345
Dist. restrs. and SS energy: 7.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -1032.845875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.845875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.007190 (E_RNA)
where:
Base-Base interactions energy: -754.171
where: short stacking energy: -290.391
Base-Backbone interact. energy: -1.477
local terms energy: -280.359644
where:
bonds (distance) C4'-P energy: -51.271
bonds (distance) P-C4' energy: -53.815
flat angles C4'-P-C4' energy: -65.201
flat angles P-C4'-P energy: -34.923
tors. eta vs tors. theta energy: -75.149
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1310.121642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.121642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.903196 (E_RNA)
where:
Base-Base interactions energy: -920.675
where: short stacking energy: -386.918
Base-Backbone interact. energy: -1.606
local terms energy: -390.622398
where:
bonds (distance) C4'-P energy: -69.633
bonds (distance) P-C4' energy: -76.747
flat angles C4'-P-C4' energy: -77.015
flat angles P-C4'-P energy: -52.891
tors. eta vs tors. theta energy: -114.337
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1236.800490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.800490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.999187 (E_RNA)
where:
Base-Base interactions energy: -868.420
where: short stacking energy: -364.800
Base-Backbone interact. energy: 0.574
local terms energy: -371.153491
where:
bonds (distance) C4'-P energy: -70.035
bonds (distance) P-C4' energy: -62.372
flat angles C4'-P-C4' energy: -82.588
flat angles P-C4'-P energy: -49.657
tors. eta vs tors. theta energy: -106.502
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1231.106707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.106707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.959758 (E_RNA)
where:
Base-Base interactions energy: -869.743
where: short stacking energy: -371.444
Base-Backbone interact. energy: 2.548
local terms energy: -365.764640
where:
bonds (distance) C4'-P energy: -61.087
bonds (distance) P-C4' energy: -70.137
flat angles C4'-P-C4' energy: -81.070
flat angles P-C4'-P energy: -48.784
tors. eta vs tors. theta energy: -104.687
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: 4, replica: 2
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1197.466792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.466792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.871741 (E_RNA)
where:
Base-Base interactions energy: -833.016
where: short stacking energy: -350.955
Base-Backbone interact. energy: -0.396
local terms energy: -365.459737
where:
bonds (distance) C4'-P energy: -61.877
bonds (distance) P-C4' energy: -76.447
flat angles C4'-P-C4' energy: -68.346
flat angles P-C4'-P energy: -57.086
tors. eta vs tors. theta energy: -101.703
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1148.881401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.881401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.172818 (E_RNA)
where:
Base-Base interactions energy: -816.487
where: short stacking energy: -324.764
Base-Backbone interact. energy: -0.420
local terms energy: -341.266047
where:
bonds (distance) C4'-P energy: -60.699
bonds (distance) P-C4' energy: -67.398
flat angles C4'-P-C4' energy: -78.273
flat angles P-C4'-P energy: -44.899
tors. eta vs tors. theta energy: -89.997
Dist. restrs. and SS energy: 9.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -1141.541118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.541118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.608394 (E_RNA)
where:
Base-Base interactions energy: -813.094
where: short stacking energy: -333.729
Base-Backbone interact. energy: -0.653
local terms energy: -329.861239
where:
bonds (distance) C4'-P energy: -61.620
bonds (distance) P-C4' energy: -64.817
flat angles C4'-P-C4' energy: -61.566
flat angles P-C4'-P energy: -43.612
tors. eta vs tors. theta energy: -98.245
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: 7, replica: 3
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -1129.372654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.372654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.343832 (E_RNA)
where:
Base-Base interactions energy: -810.868
where: short stacking energy: -319.896
Base-Backbone interact. energy: 0.420
local terms energy: -320.896678
where:
bonds (distance) C4'-P energy: -51.962
bonds (distance) P-C4' energy: -54.726
flat angles C4'-P-C4' energy: -73.831
flat angles P-C4'-P energy: -49.185
tors. eta vs tors. theta energy: -91.192
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -1045.353807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.353807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.277905 (E_RNA)
where:
Base-Base interactions energy: -755.970
where: short stacking energy: -284.352
Base-Backbone interact. energy: 8.043
local terms energy: -300.350234
where:
bonds (distance) C4'-P energy: -48.674
bonds (distance) P-C4' energy: -51.123
flat angles C4'-P-C4' energy: -72.726
flat angles P-C4'-P energy: -41.933
tors. eta vs tors. theta energy: -85.895
Dist. restrs. and SS energy: 2.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -960.338105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.338105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.254481 (E_RNA)
where:
Base-Base interactions energy: -697.150
where: short stacking energy: -271.031
Base-Backbone interact. energy: -1.880
local terms energy: -271.224623
where:
bonds (distance) C4'-P energy: -58.924
bonds (distance) P-C4' energy: -53.273
flat angles C4'-P-C4' energy: -58.541
flat angles P-C4'-P energy: -35.733
tors. eta vs tors. theta energy: -64.754
Dist. restrs. and SS energy: 9.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -995.107796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.107796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.048167 (E_RNA)
where:
Base-Base interactions energy: -722.041
where: short stacking energy: -299.488
Base-Backbone interact. energy: 2.774
local terms energy: -278.781603
where:
bonds (distance) C4'-P energy: -54.778
bonds (distance) P-C4' energy: -44.516
flat angles C4'-P-C4' energy: -58.360
flat angles P-C4'-P energy: -38.500
tors. eta vs tors. theta energy: -82.628
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1305.043024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.043024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.819042 (E_RNA)
where:
Base-Base interactions energy: -928.120
where: short stacking energy: -384.995
Base-Backbone interact. energy: -0.685
local terms energy: -378.014458
where:
bonds (distance) C4'-P energy: -65.216
bonds (distance) P-C4' energy: -70.654
flat angles C4'-P-C4' energy: -75.385
flat angles P-C4'-P energy: -55.990
tors. eta vs tors. theta energy: -110.769
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1248.192655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.192655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.511476 (E_RNA)
where:
Base-Base interactions energy: -896.993
where: short stacking energy: -360.192
Base-Backbone interact. energy: -1.078
local terms energy: -352.439726
where:
bonds (distance) C4'-P energy: -62.699
bonds (distance) P-C4' energy: -64.067
flat angles C4'-P-C4' energy: -70.848
flat angles P-C4'-P energy: -50.697
tors. eta vs tors. theta energy: -104.130
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1207.544191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.544191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.820111 (E_RNA)
where:
Base-Base interactions energy: -851.032
where: short stacking energy: -354.177
Base-Backbone interact. energy: -1.299
local terms energy: -358.489730
where:
bonds (distance) C4'-P energy: -55.938
bonds (distance) P-C4' energy: -62.280
flat angles C4'-P-C4' energy: -81.347
flat angles P-C4'-P energy: -56.213
tors. eta vs tors. theta energy: -102.712
Dist. restrs. and SS energy: 3.276 (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: 9
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -1194.176573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.176573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.865041 (E_RNA)
where:
Base-Base interactions energy: -830.664
where: short stacking energy: -339.022
Base-Backbone interact. energy: -0.981
local terms energy: -364.220118
where:
bonds (distance) C4'-P energy: -69.310
bonds (distance) P-C4' energy: -80.149
flat angles C4'-P-C4' energy: -71.135
flat angles P-C4'-P energy: -43.737
tors. eta vs tors. theta energy: -99.889
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1156.492295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.492295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.030584 (E_RNA)
where:
Base-Base interactions energy: -839.481
where: short stacking energy: -316.982
Base-Backbone interact. energy: -0.327
local terms energy: -325.223143
where:
bonds (distance) C4'-P energy: -63.919
bonds (distance) P-C4' energy: -60.194
flat angles C4'-P-C4' energy: -71.367
flat angles P-C4'-P energy: -42.211
tors. eta vs tors. theta energy: -87.532
Dist. restrs. and SS energy: 8.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -1141.939505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.939505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.951324 (E_RNA)
where:
Base-Base interactions energy: -822.812
where: short stacking energy: -320.076
Base-Backbone interact. energy: -1.120
local terms energy: -322.019274
where:
bonds (distance) C4'-P energy: -61.109
bonds (distance) P-C4' energy: -53.355
flat angles C4'-P-C4' energy: -68.241
flat angles P-C4'-P energy: -51.265
tors. eta vs tors. theta energy: -88.050
Dist. restrs. and SS energy: 4.012 (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: 10
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -1087.019631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.019631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.332550 (E_RNA)
where:
Base-Base interactions energy: -782.557
where: short stacking energy: -319.562
Base-Backbone interact. energy: -0.593
local terms energy: -306.182811
where:
bonds (distance) C4'-P energy: -45.622
bonds (distance) P-C4' energy: -63.165
flat angles C4'-P-C4' energy: -74.012
flat angles P-C4'-P energy: -38.239
tors. eta vs tors. theta energy: -85.145
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -1075.409268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.409268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.682363 (E_RNA)
where:
Base-Base interactions energy: -773.357
where: short stacking energy: -310.121
Base-Backbone interact. energy: 2.657
local terms energy: -310.982828
where:
bonds (distance) C4'-P energy: -44.776
bonds (distance) P-C4' energy: -50.019
flat angles C4'-P-C4' energy: -69.845
flat angles P-C4'-P energy: -51.029
tors. eta vs tors. theta energy: -95.313
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: 9, replica: 4
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -1046.642903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.642903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.732113 (E_RNA)
where:
Base-Base interactions energy: -748.155
where: short stacking energy: -298.449
Base-Backbone interact. energy: 0.874
local terms energy: -303.450905
where:
bonds (distance) C4'-P energy: -50.976
bonds (distance) P-C4' energy: -56.092
flat angles C4'-P-C4' energy: -64.005
flat angles P-C4'-P energy: -46.351
tors. eta vs tors. theta energy: -86.027
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -920.065505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.065505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.775603 (E_RNA)
where:
Base-Base interactions energy: -663.887
where: short stacking energy: -268.583
Base-Backbone interact. energy: 1.683
local terms energy: -266.571694
where:
bonds (distance) C4'-P energy: -54.144
bonds (distance) P-C4' energy: -54.835
flat angles C4'-P-C4' energy: -63.299
flat angles P-C4'-P energy: -31.726
tors. eta vs tors. theta energy: -62.567
Dist. restrs. and SS energy: 8.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1284.065088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.065088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.487380 (E_RNA)
where:
Base-Base interactions energy: -900.856
where: short stacking energy: -373.400
Base-Backbone interact. energy: -2.013
local terms energy: -382.618277
where:
bonds (distance) C4'-P energy: -62.343
bonds (distance) P-C4' energy: -74.100
flat angles C4'-P-C4' energy: -73.089
flat angles P-C4'-P energy: -61.051
tors. eta vs tors. theta energy: -112.036
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1253.741376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.741376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.187424 (E_RNA)
where:
Base-Base interactions energy: -883.221
where: short stacking energy: -373.733
Base-Backbone interact. energy: -0.599
local terms energy: -371.367381
where:
bonds (distance) C4'-P energy: -57.675
bonds (distance) P-C4' energy: -71.173
flat angles C4'-P-C4' energy: -75.910
flat angles P-C4'-P energy: -58.374
tors. eta vs tors. theta energy: -108.235
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1211.635123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.635123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.570515 (E_RNA)
where:
Base-Base interactions energy: -862.305
where: short stacking energy: -366.845
Base-Backbone interact. energy: -0.187
local terms energy: -351.078347
where:
bonds (distance) C4'-P energy: -59.202
bonds (distance) P-C4' energy: -54.909
flat angles C4'-P-C4' energy: -80.664
flat angles P-C4'-P energy: -52.436
tors. eta vs tors. theta energy: -103.868
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1199.390400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.390400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.017480 (E_RNA)
where:
Base-Base interactions energy: -836.267
where: short stacking energy: -332.294
Base-Backbone interact. energy: -0.497
local terms energy: -364.252531
where:
bonds (distance) C4'-P energy: -69.817
bonds (distance) P-C4' energy: -66.179
flat angles C4'-P-C4' energy: -77.523
flat angles P-C4'-P energy: -50.931
tors. eta vs tors. theta energy: -99.802
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: 5, replica: 6
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -1146.003601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.003601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.136770 (E_RNA)
where:
Base-Base interactions energy: -847.841
where: short stacking energy: -323.940
Base-Backbone interact. energy: -1.371
local terms energy: -301.924472
where:
bonds (distance) C4'-P energy: -52.169
bonds (distance) P-C4' energy: -55.501
flat angles C4'-P-C4' energy: -68.315
flat angles P-C4'-P energy: -45.128
tors. eta vs tors. theta energy: -80.811
Dist. restrs. and SS energy: 5.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -1124.298669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.298669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.682149 (E_RNA)
where:
Base-Base interactions energy: -826.194
where: short stacking energy: -338.843
Base-Backbone interact. energy: -1.118
local terms energy: -299.369647
where:
bonds (distance) C4'-P energy: -56.665
bonds (distance) P-C4' energy: -47.545
flat angles C4'-P-C4' energy: -68.316
flat angles P-C4'-P energy: -36.279
tors. eta vs tors. theta energy: -90.566
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -1117.776877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.776877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.414692 (E_RNA)
where:
Base-Base interactions energy: -793.876
where: short stacking energy: -307.841
Base-Backbone interact. energy: -2.215
local terms energy: -323.323510
where:
bonds (distance) C4'-P energy: -60.715
bonds (distance) P-C4' energy: -56.290
flat angles C4'-P-C4' energy: -68.030
flat angles P-C4'-P energy: -43.622
tors. eta vs tors. theta energy: -94.667
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -1091.329998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.329998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.133856 (E_RNA)
where:
Base-Base interactions energy: -789.793
where: short stacking energy: -305.089
Base-Backbone interact. energy: 0.166
local terms energy: -304.506959
where:
bonds (distance) C4'-P energy: -52.178
bonds (distance) P-C4' energy: -57.139
flat angles C4'-P-C4' energy: -66.423
flat angles P-C4'-P energy: -40.210
tors. eta vs tors. theta energy: -88.557
Dist. restrs. and SS energy: 2.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -1067.296123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.296123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.538555 (E_RNA)
where:
Base-Base interactions energy: -766.439
where: short stacking energy: -308.816
Base-Backbone interact. energy: -0.714
local terms energy: -301.385738
where:
bonds (distance) C4'-P energy: -54.954
bonds (distance) P-C4' energy: -55.595
flat angles C4'-P-C4' energy: -63.046
flat angles P-C4'-P energy: -41.493
tors. eta vs tors. theta energy: -86.298
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: 10, replica: 8
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -965.889940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.889940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.124767 (E_RNA)
where:
Base-Base interactions energy: -713.040
where: short stacking energy: -285.072
Base-Backbone interact. energy: -1.135
local terms energy: -258.949025
where:
bonds (distance) C4'-P energy: -45.341
bonds (distance) P-C4' energy: -54.932
flat angles C4'-P-C4' energy: -57.843
flat angles P-C4'-P energy: -28.443
tors. eta vs tors. theta energy: -72.391
Dist. restrs. and SS energy: 7.235 (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: 7
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1300.816419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.816419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.336835 (E_RNA)
where:
Base-Base interactions energy: -934.058
where: short stacking energy: -379.726
Base-Backbone interact. energy: -0.755
local terms energy: -367.523807
where:
bonds (distance) C4'-P energy: -61.268
bonds (distance) P-C4' energy: -69.027
flat angles C4'-P-C4' energy: -73.652
flat angles P-C4'-P energy: -51.051
tors. eta vs tors. theta energy: -112.526
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1243.511975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.511975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.862499 (E_RNA)
where:
Base-Base interactions energy: -874.015
where: short stacking energy: -362.681
Base-Backbone interact. energy: -0.936
local terms energy: -369.911295
where:
bonds (distance) C4'-P energy: -62.267
bonds (distance) P-C4' energy: -72.858
flat angles C4'-P-C4' energy: -74.363
flat angles P-C4'-P energy: -54.505
tors. eta vs tors. theta energy: -105.919
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1215.549601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.549601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.791893 (E_RNA)
where:
Base-Base interactions energy: -872.359
where: short stacking energy: -373.403
Base-Backbone interact. energy: -1.516
local terms energy: -343.916514
where:
bonds (distance) C4'-P energy: -57.381
bonds (distance) P-C4' energy: -66.365
flat angles C4'-P-C4' energy: -69.193
flat angles P-C4'-P energy: -47.082
tors. eta vs tors. theta energy: -103.895
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1182.616332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.616332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.107686 (E_RNA)
where:
Base-Base interactions energy: -832.418
where: short stacking energy: -332.400
Base-Backbone interact. energy: -1.348
local terms energy: -352.133926
where:
bonds (distance) C4'-P energy: -58.725
bonds (distance) P-C4' energy: -70.505
flat angles C4'-P-C4' energy: -75.362
flat angles P-C4'-P energy: -56.623
tors. eta vs tors. theta energy: -90.919
Dist. restrs. and SS energy: 2.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1155.185192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.185192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.367326 (E_RNA)
where:
Base-Base interactions energy: -834.692
where: short stacking energy: -329.993
Base-Backbone interact. energy: -1.292
local terms energy: -325.383224
where:
bonds (distance) C4'-P energy: -53.150
bonds (distance) P-C4' energy: -54.599
flat angles C4'-P-C4' energy: -74.870
flat angles P-C4'-P energy: -49.469
tors. eta vs tors. theta energy: -93.295
Dist. restrs. and SS energy: 6.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -1104.629861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.629861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.281792 (E_RNA)
where:
Base-Base interactions energy: -792.750
where: short stacking energy: -314.966
Base-Backbone interact. energy: -2.285
local terms energy: -317.246161
where:
bonds (distance) C4'-P energy: -63.531
bonds (distance) P-C4' energy: -55.105
flat angles C4'-P-C4' energy: -69.022
flat angles P-C4'-P energy: -45.831
tors. eta vs tors. theta energy: -83.757
Dist. restrs. and SS energy: 7.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -1132.866513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.866513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.710835 (E_RNA)
where:
Base-Base interactions energy: -810.189
where: short stacking energy: -297.932
Base-Backbone interact. energy: -0.613
local terms energy: -323.908620
where:
bonds (distance) C4'-P energy: -57.395
bonds (distance) P-C4' energy: -61.155
flat angles C4'-P-C4' energy: -68.313
flat angles P-C4'-P energy: -49.316
tors. eta vs tors. theta energy: -87.729
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -1084.643749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.643749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.711754 (E_RNA)
where:
Base-Base interactions energy: -780.161
where: short stacking energy: -305.575
Base-Backbone interact. energy: 0.512
local terms energy: -307.063122
where:
bonds (distance) C4'-P energy: -45.275
bonds (distance) P-C4' energy: -66.677
flat angles C4'-P-C4' energy: -65.691
flat angles P-C4'-P energy: -41.369
tors. eta vs tors. theta energy: -88.051
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -1048.217599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.217599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.101071 (E_RNA)
where:
Base-Base interactions energy: -737.725
where: short stacking energy: -291.175
Base-Backbone interact. energy: -1.412
local terms energy: -309.964151
where:
bonds (distance) C4'-P energy: -50.413
bonds (distance) P-C4' energy: -53.223
flat angles C4'-P-C4' energy: -64.540
flat angles P-C4'-P energy: -56.587
tors. eta vs tors. theta energy: -85.201
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: 10, replica: 8
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -938.539636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.539636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.213383 (E_RNA)
where:
Base-Base interactions energy: -700.467
where: short stacking energy: -281.914
Base-Backbone interact. energy: -1.825
local terms energy: -239.920903
where:
bonds (distance) C4'-P energy: -41.713
bonds (distance) P-C4' energy: -44.445
flat angles C4'-P-C4' energy: -56.765
flat angles P-C4'-P energy: -28.267
tors. eta vs tors. theta energy: -68.731
Dist. restrs. and SS energy: 3.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1299.218151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.218151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.821478 (E_RNA)
where:
Base-Base interactions energy: -915.891
where: short stacking energy: -372.573
Base-Backbone interact. energy: -0.926
local terms energy: -384.004119
where:
bonds (distance) C4'-P energy: -67.111
bonds (distance) P-C4' energy: -67.371
flat angles C4'-P-C4' energy: -77.214
flat angles P-C4'-P energy: -58.045
tors. eta vs tors. theta energy: -114.264
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1267.130175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.130175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.311460 (E_RNA)
where:
Base-Base interactions energy: -890.144
where: short stacking energy: -374.685
Base-Backbone interact. energy: -1.335
local terms energy: -377.832991
where:
bonds (distance) C4'-P energy: -69.007
bonds (distance) P-C4' energy: -68.427
flat angles C4'-P-C4' energy: -78.305
flat angles P-C4'-P energy: -52.803
tors. eta vs tors. theta energy: -109.291
Dist. restrs. and SS energy: 2.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1224.703373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.703373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.295371 (E_RNA)
where:
Base-Base interactions energy: -858.598
where: short stacking energy: -358.668
Base-Backbone interact. energy: -0.522
local terms energy: -368.174875
where:
bonds (distance) C4'-P energy: -67.248
bonds (distance) P-C4' energy: -64.592
flat angles C4'-P-C4' energy: -72.985
flat angles P-C4'-P energy: -63.392
tors. eta vs tors. theta energy: -99.957
Dist. restrs. and SS energy: 2.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1194.005302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.005302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.986463 (E_RNA)
where:
Base-Base interactions energy: -839.903
where: short stacking energy: -353.409
Base-Backbone interact. energy: -1.595
local terms energy: -355.488910
where:
bonds (distance) C4'-P energy: -57.272
bonds (distance) P-C4' energy: -71.278
flat angles C4'-P-C4' energy: -79.013
flat angles P-C4'-P energy: -48.971
tors. eta vs tors. theta energy: -98.955
Dist. restrs. and SS energy: 2.981 (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: 6
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -1164.455739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.455739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.378401 (E_RNA)
where:
Base-Base interactions energy: -836.175
where: short stacking energy: -328.356
Base-Backbone interact. energy: 0.875
local terms energy: -338.078344
where:
bonds (distance) C4'-P energy: -63.889
bonds (distance) P-C4' energy: -60.588
flat angles C4'-P-C4' energy: -82.082
flat angles P-C4'-P energy: -41.142
tors. eta vs tors. theta energy: -90.377
Dist. restrs. and SS energy: 8.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -1155.263225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.263225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.738570 (E_RNA)
where:
Base-Base interactions energy: -831.613
where: short stacking energy: -339.118
Base-Backbone interact. energy: -1.399
local terms energy: -324.364049
where:
bonds (distance) C4'-P energy: -51.211
bonds (distance) P-C4' energy: -61.069
flat angles C4'-P-C4' energy: -68.578
flat angles P-C4'-P energy: -46.518
tors. eta vs tors. theta energy: -96.987
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -1073.435705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.435705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.957285 (E_RNA)
where:
Base-Base interactions energy: -770.791
where: short stacking energy: -303.445
Base-Backbone interact. energy: 1.137
local terms energy: -312.302695
where:
bonds (distance) C4'-P energy: -52.467
bonds (distance) P-C4' energy: -59.862
flat angles C4'-P-C4' energy: -71.203
flat angles P-C4'-P energy: -44.159
tors. eta vs tors. theta energy: -84.611
Dist. restrs. and SS energy: 8.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -1114.720194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.720194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.901181 (E_RNA)
where:
Base-Base interactions energy: -790.565
where: short stacking energy: -327.980
Base-Backbone interact. energy: -1.219
local terms energy: -326.117203
where:
bonds (distance) C4'-P energy: -65.594
bonds (distance) P-C4' energy: -57.790
flat angles C4'-P-C4' energy: -73.974
flat angles P-C4'-P energy: -38.863
tors. eta vs tors. theta energy: -89.896
Dist. restrs. and SS energy: 3.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -1073.025367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.025367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.238771 (E_RNA)
where:
Base-Base interactions energy: -767.823
where: short stacking energy: -303.426
Base-Backbone interact. energy: 1.407
local terms energy: -308.822825
where:
bonds (distance) C4'-P energy: -47.962
bonds (distance) P-C4' energy: -51.080
flat angles C4'-P-C4' energy: -71.016
flat angles P-C4'-P energy: -52.333
tors. eta vs tors. theta energy: -86.431
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -938.965183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.965183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.974044 (E_RNA)
where:
Base-Base interactions energy: -688.107
where: short stacking energy: -263.820
Base-Backbone interact. energy: 0.587
local terms energy: -261.453555
where:
bonds (distance) C4'-P energy: -53.395
bonds (distance) P-C4' energy: -59.864
flat angles C4'-P-C4' energy: -51.268
flat angles P-C4'-P energy: -34.069
tors. eta vs tors. theta energy: -62.857
Dist. restrs. and SS energy: 10.009 (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: 5
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1286.202018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.202018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.519829 (E_RNA)
where:
Base-Base interactions energy: -901.279
where: short stacking energy: -379.038
Base-Backbone interact. energy: -0.114
local terms energy: -386.126789
where:
bonds (distance) C4'-P energy: -73.857
bonds (distance) P-C4' energy: -66.447
flat angles C4'-P-C4' energy: -81.382
flat angles P-C4'-P energy: -56.172
tors. eta vs tors. theta energy: -108.269
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1288.555135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.555135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.969316 (E_RNA)
where:
Base-Base interactions energy: -912.666
where: short stacking energy: -373.158
Base-Backbone interact. energy: -0.644
local terms energy: -377.658969
where:
bonds (distance) C4'-P energy: -59.603
bonds (distance) P-C4' energy: -69.117
flat angles C4'-P-C4' energy: -77.871
flat angles P-C4'-P energy: -62.393
tors. eta vs tors. theta energy: -108.675
Dist. restrs. and SS energy: 2.414 (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: 2
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1214.620011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.620011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.208863 (E_RNA)
where:
Base-Base interactions energy: -854.536
where: short stacking energy: -350.561
Base-Backbone interact. energy: -0.499
local terms energy: -361.172958
where:
bonds (distance) C4'-P energy: -61.674
bonds (distance) P-C4' energy: -72.631
flat angles C4'-P-C4' energy: -78.539
flat angles P-C4'-P energy: -48.991
tors. eta vs tors. theta energy: -99.338
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: 4, replica: 9
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1189.968672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.968672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.416013 (E_RNA)
where:
Base-Base interactions energy: -832.327
where: short stacking energy: -334.959
Base-Backbone interact. energy: 0.580
local terms energy: -360.668779
where:
bonds (distance) C4'-P energy: -67.103
bonds (distance) P-C4' energy: -64.073
flat angles C4'-P-C4' energy: -77.265
flat angles P-C4'-P energy: -53.758
tors. eta vs tors. theta energy: -98.470
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -1165.067033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.067033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.316044 (E_RNA)
where:
Base-Base interactions energy: -827.839
where: short stacking energy: -349.874
Base-Backbone interact. energy: -0.421
local terms energy: -340.056105
where:
bonds (distance) C4'-P energy: -66.289
bonds (distance) P-C4' energy: -58.847
flat angles C4'-P-C4' energy: -72.994
flat angles P-C4'-P energy: -47.156
tors. eta vs tors. theta energy: -94.770
Dist. restrs. and SS energy: 3.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -1153.627634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.627634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.132961 (E_RNA)
where:
Base-Base interactions energy: -821.017
where: short stacking energy: -319.361
Base-Backbone interact. energy: 3.471
local terms energy: -343.587153
where:
bonds (distance) C4'-P energy: -64.564
bonds (distance) P-C4' energy: -68.784
flat angles C4'-P-C4' energy: -72.306
flat angles P-C4'-P energy: -44.168
tors. eta vs tors. theta energy: -93.766
Dist. restrs. and SS energy: 7.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -1095.462825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.462825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.751225 (E_RNA)
where:
Base-Base interactions energy: -787.317
where: short stacking energy: -315.392
Base-Backbone interact. energy: -0.627
local terms energy: -309.806825
where:
bonds (distance) C4'-P energy: -61.666
bonds (distance) P-C4' energy: -53.746
flat angles C4'-P-C4' energy: -68.860
flat angles P-C4'-P energy: -41.109
tors. eta vs tors. theta energy: -84.426
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -1059.412841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.412841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.058415 (E_RNA)
where:
Base-Base interactions energy: -748.091
where: short stacking energy: -290.786
Base-Backbone interact. energy: -0.547
local terms energy: -312.420370
where:
bonds (distance) C4'-P energy: -56.431
bonds (distance) P-C4' energy: -56.176
flat angles C4'-P-C4' energy: -65.890
flat angles P-C4'-P energy: -51.542
tors. eta vs tors. theta energy: -82.382
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -1063.724226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.724226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.812357 (E_RNA)
where:
Base-Base interactions energy: -776.387
where: short stacking energy: -309.827
Base-Backbone interact. energy: -0.432
local terms energy: -288.993708
where:
bonds (distance) C4'-P energy: -38.280
bonds (distance) P-C4' energy: -59.161
flat angles C4'-P-C4' energy: -65.189
flat angles P-C4'-P energy: -39.076
tors. eta vs tors. theta energy: -87.289
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -967.646934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.646934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.169903 (E_RNA)
where:
Base-Base interactions energy: -692.146
where: short stacking energy: -265.787
Base-Backbone interact. energy: -2.595
local terms energy: -279.428809
where:
bonds (distance) C4'-P energy: -48.919
bonds (distance) P-C4' energy: -53.057
flat angles C4'-P-C4' energy: -66.913
flat angles P-C4'-P energy: -36.355
tors. eta vs tors. theta energy: -74.185
Dist. restrs. and SS energy: 6.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1301.852211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.852211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.235384 (E_RNA)
where:
Base-Base interactions energy: -930.495
where: short stacking energy: -390.986
Base-Backbone interact. energy: -0.959
local terms energy: -372.615762
where:
bonds (distance) C4'-P energy: -62.819
bonds (distance) P-C4' energy: -56.397
flat angles C4'-P-C4' energy: -79.943
flat angles P-C4'-P energy: -60.094
tors. eta vs tors. theta energy: -113.363
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1293.040419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.040419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.791831 (E_RNA)
where:
Base-Base interactions energy: -918.328
where: short stacking energy: -380.695
Base-Backbone interact. energy: -0.872
local terms energy: -375.591371
where:
bonds (distance) C4'-P energy: -59.388
bonds (distance) P-C4' energy: -61.551
flat angles C4'-P-C4' energy: -79.029
flat angles P-C4'-P energy: -59.815
tors. eta vs tors. theta energy: -115.809
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: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1205.698693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.698693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.608732 (E_RNA)
where:
Base-Base interactions energy: -856.008
where: short stacking energy: -353.329
Base-Backbone interact. energy: -1.028
local terms energy: -349.573315
where:
bonds (distance) C4'-P energy: -70.794
bonds (distance) P-C4' energy: -64.776
flat angles C4'-P-C4' energy: -71.751
flat angles P-C4'-P energy: -43.622
tors. eta vs tors. theta energy: -98.631
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: 4, replica: 1
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -1168.058932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.058932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.118638 (E_RNA)
where:
Base-Base interactions energy: -843.228
where: short stacking energy: -352.887
Base-Backbone interact. energy: -1.848
local terms energy: -326.042539
where:
bonds (distance) C4'-P energy: -73.917
bonds (distance) P-C4' energy: -56.689
flat angles C4'-P-C4' energy: -63.385
flat angles P-C4'-P energy: -36.607
tors. eta vs tors. theta energy: -95.444
Dist. restrs. and SS energy: 3.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1179.185685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.185685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.723002 (E_RNA)
where:
Base-Base interactions energy: -835.665
where: short stacking energy: -315.394
Base-Backbone interact. energy: -2.212
local terms energy: -344.901175
where:
bonds (distance) C4'-P energy: -61.536
bonds (distance) P-C4' energy: -67.644
flat angles C4'-P-C4' energy: -72.962
flat angles P-C4'-P energy: -53.146
tors. eta vs tors. theta energy: -89.614
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -1125.343441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.343441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.577848 (E_RNA)
where:
Base-Base interactions energy: -818.058
where: short stacking energy: -321.137
Base-Backbone interact. energy: -0.795
local terms energy: -311.724986
where:
bonds (distance) C4'-P energy: -50.258
bonds (distance) P-C4' energy: -60.861
flat angles C4'-P-C4' energy: -67.787
flat angles P-C4'-P energy: -44.487
tors. eta vs tors. theta energy: -88.332
Dist. restrs. and SS energy: 5.234 (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: 4
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -1114.363119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.363119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.663478 (E_RNA)
where:
Base-Base interactions energy: -807.537
where: short stacking energy: -322.347
Base-Backbone interact. energy: -2.236
local terms energy: -306.890510
where:
bonds (distance) C4'-P energy: -51.629
bonds (distance) P-C4' energy: -57.345
flat angles C4'-P-C4' energy: -65.731
flat angles P-C4'-P energy: -41.965
tors. eta vs tors. theta energy: -90.221
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: 8, replica: 3
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -1094.942381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.942381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.991913 (E_RNA)
where:
Base-Base interactions energy: -775.407
where: short stacking energy: -318.520
Base-Backbone interact. energy: -1.707
local terms energy: -319.878611
where:
bonds (distance) C4'-P energy: -54.028
bonds (distance) P-C4' energy: -68.572
flat angles C4'-P-C4' energy: -62.022
flat angles P-C4'-P energy: -49.441
tors. eta vs tors. theta energy: -85.816
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: 9, replica: 10
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -1019.439309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.439309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.954350 (E_RNA)
where:
Base-Base interactions energy: -759.805
where: short stacking energy: -293.689
Base-Backbone interact. energy: -2.617
local terms energy: -258.532477
where:
bonds (distance) C4'-P energy: -53.317
bonds (distance) P-C4' energy: -47.017
flat angles C4'-P-C4' energy: -61.339
flat angles P-C4'-P energy: -26.362
tors. eta vs tors. theta energy: -70.498
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: 8
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -968.393787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.393787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.074986 (E_RNA)
where:
Base-Base interactions energy: -690.268
where: short stacking energy: -246.215
Base-Backbone interact. energy: 0.244
local terms energy: -284.051067
where:
bonds (distance) C4'-P energy: -63.388
bonds (distance) P-C4' energy: -61.328
flat angles C4'-P-C4' energy: -62.543
flat angles P-C4'-P energy: -27.248
tors. eta vs tors. theta energy: -69.544
Dist. restrs. and SS energy: 5.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1317.385507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.385507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.704789 (E_RNA)
where:
Base-Base interactions energy: -941.540
where: short stacking energy: -383.142
Base-Backbone interact. energy: -1.313
local terms energy: -375.851027
where:
bonds (distance) C4'-P energy: -70.205
bonds (distance) P-C4' energy: -60.427
flat angles C4'-P-C4' energy: -75.194
flat angles P-C4'-P energy: -53.837
tors. eta vs tors. theta energy: -116.188
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: 2, replica: 5
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1273.648542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.648542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.923260 (E_RNA)
where:
Base-Base interactions energy: -882.764
where: short stacking energy: -378.609
Base-Backbone interact. energy: -1.521
local terms energy: -391.637843
where:
bonds (distance) C4'-P energy: -65.791
bonds (distance) P-C4' energy: -72.110
flat angles C4'-P-C4' energy: -85.173
flat angles P-C4'-P energy: -61.124
tors. eta vs tors. theta energy: -107.439
Dist. restrs. and SS energy: 2.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1197.943000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.943000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.280175 (E_RNA)
where:
Base-Base interactions energy: -842.274
where: short stacking energy: -352.185
Base-Backbone interact. energy: -0.115
local terms energy: -359.891484
where:
bonds (distance) C4'-P energy: -56.179
bonds (distance) P-C4' energy: -74.971
flat angles C4'-P-C4' energy: -75.519
flat angles P-C4'-P energy: -53.587
tors. eta vs tors. theta energy: -99.635
Dist. restrs. and SS energy: 4.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1168.527768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.527768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.511342 (E_RNA)
where:
Base-Base interactions energy: -815.049
where: short stacking energy: -345.291
Base-Backbone interact. energy: -0.134
local terms energy: -355.328494
where:
bonds (distance) C4'-P energy: -61.274
bonds (distance) P-C4' energy: -73.184
flat angles C4'-P-C4' energy: -76.222
flat angles P-C4'-P energy: -53.765
tors. eta vs tors. theta energy: -90.883
Dist. restrs. and SS energy: 1.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1175.253684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.253684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.213705 (E_RNA)
where:
Base-Base interactions energy: -826.581
where: short stacking energy: -355.666
Base-Backbone interact. energy: 0.148
local terms energy: -350.781458
where:
bonds (distance) C4'-P energy: -61.790
bonds (distance) P-C4' energy: -68.815
flat angles C4'-P-C4' energy: -72.571
flat angles P-C4'-P energy: -51.092
tors. eta vs tors. theta energy: -96.514
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: 6
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -1124.672647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.672647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.279034 (E_RNA)
where:
Base-Base interactions energy: -797.772
where: short stacking energy: -318.676
Base-Backbone interact. energy: -2.153
local terms energy: -333.354353
where:
bonds (distance) C4'-P energy: -64.517
bonds (distance) P-C4' energy: -57.968
flat angles C4'-P-C4' energy: -74.048
flat angles P-C4'-P energy: -44.766
tors. eta vs tors. theta energy: -92.055
Dist. restrs. and SS energy: 8.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -1107.621525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.621525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.740987 (E_RNA)
where:
Base-Base interactions energy: -780.184
where: short stacking energy: -324.244
Base-Backbone interact. energy: -1.583
local terms energy: -326.973801
where:
bonds (distance) C4'-P energy: -57.036
bonds (distance) P-C4' energy: -62.418
flat angles C4'-P-C4' energy: -66.008
flat angles P-C4'-P energy: -47.486
tors. eta vs tors. theta energy: -94.026
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: 3
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -1098.213993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.213993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.807764 (E_RNA)
where:
Base-Base interactions energy: -771.608
where: short stacking energy: -297.407
Base-Backbone interact. energy: 0.878
local terms energy: -330.077372
where:
bonds (distance) C4'-P energy: -71.308
bonds (distance) P-C4' energy: -66.948
flat angles C4'-P-C4' energy: -64.415
flat angles P-C4'-P energy: -48.827
tors. eta vs tors. theta energy: -78.579
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -1001.257521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.257521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.731827 (E_RNA)
where:
Base-Base interactions energy: -736.914
where: short stacking energy: -310.009
Base-Backbone interact. energy: 2.367
local terms energy: -271.184631
where:
bonds (distance) C4'-P energy: -41.439
bonds (distance) P-C4' energy: -43.613
flat angles C4'-P-C4' energy: -70.912
flat angles P-C4'-P energy: -34.364
tors. eta vs tors. theta energy: -80.857
Dist. restrs. and SS energy: 4.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -899.534493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.534493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.146908 (E_RNA)
where:
Base-Base interactions energy: -657.466
where: short stacking energy: -248.094
Base-Backbone interact. energy: -1.613
local terms energy: -250.068598
where:
bonds (distance) C4'-P energy: -50.073
bonds (distance) P-C4' energy: -38.576
flat angles C4'-P-C4' energy: -61.710
flat angles P-C4'-P energy: -34.694
tors. eta vs tors. theta energy: -65.016
Dist. restrs. and SS energy: 9.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1318.275731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.275731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.636237 (E_RNA)
where:
Base-Base interactions energy: -939.394
where: short stacking energy: -389.442
Base-Backbone interact. energy: -1.998
local terms energy: -379.244639
where:
bonds (distance) C4'-P energy: -60.357
bonds (distance) P-C4' energy: -68.438
flat angles C4'-P-C4' energy: -81.190
flat angles P-C4'-P energy: -57.482
tors. eta vs tors. theta energy: -111.778
Dist. restrs. and SS energy: 2.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1269.416373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.416373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.193710 (E_RNA)
where:
Base-Base interactions energy: -896.981
where: short stacking energy: -374.186
Base-Backbone interact. energy: -0.634
local terms energy: -373.578237
where:
bonds (distance) C4'-P energy: -60.596
bonds (distance) P-C4' energy: -75.346
flat angles C4'-P-C4' energy: -79.775
flat angles P-C4'-P energy: -51.556
tors. eta vs tors. theta energy: -106.305
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1194.157074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.157074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.471826 (E_RNA)
where:
Base-Base interactions energy: -838.419
where: short stacking energy: -349.163
Base-Backbone interact. energy: -0.823
local terms energy: -357.229946
where:
bonds (distance) C4'-P energy: -52.240
bonds (distance) P-C4' energy: -72.790
flat angles C4'-P-C4' energy: -78.759
flat angles P-C4'-P energy: -56.150
tors. eta vs tors. theta energy: -97.291
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: 4, replica: 9
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1200.018404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.018404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.228959 (E_RNA)
where:
Base-Base interactions energy: -840.389
where: short stacking energy: -338.616
Base-Backbone interact. energy: -1.073
local terms energy: -361.767359
where:
bonds (distance) C4'-P energy: -68.092
bonds (distance) P-C4' energy: -68.019
flat angles C4'-P-C4' energy: -73.201
flat angles P-C4'-P energy: -55.741
tors. eta vs tors. theta energy: -96.714
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: 5, replica: 2
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -1157.651808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.651808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.664147 (E_RNA)
where:
Base-Base interactions energy: -824.980
where: short stacking energy: -350.471
Base-Backbone interact. energy: -0.268
local terms energy: -335.416601
where:
bonds (distance) C4'-P energy: -62.188
bonds (distance) P-C4' energy: -56.833
flat angles C4'-P-C4' energy: -76.189
flat angles P-C4'-P energy: -50.097
tors. eta vs tors. theta energy: -90.110
Dist. restrs. and SS energy: 3.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -1140.483996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.483996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.714544 (E_RNA)
where:
Base-Base interactions energy: -819.586
where: short stacking energy: -332.946
Base-Backbone interact. energy: -3.189
local terms energy: -321.939150
where:
bonds (distance) C4'-P energy: -52.282
bonds (distance) P-C4' energy: -56.544
flat angles C4'-P-C4' energy: -74.065
flat angles P-C4'-P energy: -43.531
tors. eta vs tors. theta energy: -95.517
Dist. restrs. and SS energy: 4.231 (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: 4
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -1127.158740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.158740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.598852 (E_RNA)
where:
Base-Base interactions energy: -816.940
where: short stacking energy: -334.124
Base-Backbone interact. energy: -0.082
local terms energy: -313.577015
where:
bonds (distance) C4'-P energy: -55.242
bonds (distance) P-C4' energy: -54.134
flat angles C4'-P-C4' energy: -65.470
flat angles P-C4'-P energy: -40.943
tors. eta vs tors. theta energy: -97.788
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -1096.341291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.341291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.632846 (E_RNA)
where:
Base-Base interactions energy: -782.042
where: short stacking energy: -321.997
Base-Backbone interact. energy: -0.349
local terms energy: -315.241574
where:
bonds (distance) C4'-P energy: -48.273
bonds (distance) P-C4' energy: -62.299
flat angles C4'-P-C4' energy: -67.872
flat angles P-C4'-P energy: -42.065
tors. eta vs tors. theta energy: -94.733
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: 9, replica: 10
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -1010.581111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.581111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.352706 (E_RNA)
where:
Base-Base interactions energy: -731.316
where: short stacking energy: -298.713
Base-Backbone interact. energy: 4.424
local terms energy: -290.460263
where:
bonds (distance) C4'-P energy: -44.476
bonds (distance) P-C4' energy: -52.625
flat angles C4'-P-C4' energy: -69.126
flat angles P-C4'-P energy: -43.670
tors. eta vs tors. theta energy: -80.564
Dist. restrs. and SS energy: 6.772 (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: 8
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -914.632481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.632481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.641136 (E_RNA)
where:
Base-Base interactions energy: -664.467
where: short stacking energy: -257.981
Base-Backbone interact. energy: 1.617
local terms energy: -261.790895
where:
bonds (distance) C4'-P energy: -49.987
bonds (distance) P-C4' energy: -44.904
flat angles C4'-P-C4' energy: -71.513
flat angles P-C4'-P energy: -25.364
tors. eta vs tors. theta energy: -70.024
Dist. restrs. and SS energy: 10.009 (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: 7
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1312.535785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.535785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.142347 (E_RNA)
where:
Base-Base interactions energy: -936.696
where: short stacking energy: -399.902
Base-Backbone interact. energy: -1.540
local terms energy: -377.486256
where:
bonds (distance) C4'-P energy: -64.191
bonds (distance) P-C4' energy: -66.033
flat angles C4'-P-C4' energy: -76.426
flat angles P-C4'-P energy: -56.413
tors. eta vs tors. theta energy: -114.423
Dist. restrs. and SS energy: 2.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1262.260498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.260498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.294429 (E_RNA)
where:
Base-Base interactions energy: -899.822
where: short stacking energy: -382.068
Base-Backbone interact. energy: -1.872
local terms energy: -361.600233
where:
bonds (distance) C4'-P energy: -60.687
bonds (distance) P-C4' energy: -59.957
flat angles C4'-P-C4' energy: -71.825
flat angles P-C4'-P energy: -55.486
tors. eta vs tors. theta energy: -113.645
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: 3, replica: 9
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1208.777281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.777281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.413220 (E_RNA)
where:
Base-Base interactions energy: -867.383
where: short stacking energy: -354.642
Base-Backbone interact. energy: -0.490
local terms energy: -343.539815
where:
bonds (distance) C4'-P energy: -54.320
bonds (distance) P-C4' energy: -70.949
flat angles C4'-P-C4' energy: -70.831
flat angles P-C4'-P energy: -45.062
tors. eta vs tors. theta energy: -102.377
Dist. restrs. and SS energy: 2.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1163.795119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.795119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.723171 (E_RNA)
where:
Base-Base interactions energy: -818.491
where: short stacking energy: -333.105
Base-Backbone interact. energy: 5.160
local terms energy: -353.392001
where:
bonds (distance) C4'-P energy: -69.300
bonds (distance) P-C4' energy: -64.268
flat angles C4'-P-C4' energy: -74.525
flat angles P-C4'-P energy: -47.663
tors. eta vs tors. theta energy: -97.635
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: 5, replica: 6
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -1153.356562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.356562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.393086 (E_RNA)
where:
Base-Base interactions energy: -829.713
where: short stacking energy: -307.117
Base-Backbone interact. energy: -1.408
local terms energy: -329.272052
where:
bonds (distance) C4'-P energy: -65.513
bonds (distance) P-C4' energy: -64.651
flat angles C4'-P-C4' energy: -60.559
flat angles P-C4'-P energy: -52.437
tors. eta vs tors. theta energy: -86.111
Dist. restrs. and SS energy: 7.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -1124.275354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.275354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.603549 (E_RNA)
where:
Base-Base interactions energy: -807.435
where: short stacking energy: -340.087
Base-Backbone interact. energy: 0.738
local terms energy: -320.906521
where:
bonds (distance) C4'-P energy: -61.530
bonds (distance) P-C4' energy: -49.413
flat angles C4'-P-C4' energy: -62.654
flat angles P-C4'-P energy: -47.993
tors. eta vs tors. theta energy: -99.317
Dist. restrs. and SS energy: 3.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -1117.930402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.930402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.315387 (E_RNA)
where:
Base-Base interactions energy: -811.405
where: short stacking energy: -328.250
Base-Backbone interact. energy: -0.740
local terms energy: -308.169687
where:
bonds (distance) C4'-P energy: -58.846
bonds (distance) P-C4' energy: -55.757
flat angles C4'-P-C4' energy: -66.187
flat angles P-C4'-P energy: -37.986
tors. eta vs tors. theta energy: -89.395
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -1090.964790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.964790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.067208 (E_RNA)
where:
Base-Base interactions energy: -775.691
where: short stacking energy: -316.189
Base-Backbone interact. energy: -1.157
local terms energy: -322.219054
where:
bonds (distance) C4'-P energy: -64.901
bonds (distance) P-C4' energy: -61.244
flat angles C4'-P-C4' energy: -63.291
flat angles P-C4'-P energy: -44.820
tors. eta vs tors. theta energy: -87.962
Dist. restrs. and SS energy: 8.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -1009.963640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.963640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.443055 (E_RNA)
where:
Base-Base interactions energy: -733.529
where: short stacking energy: -281.324
Base-Backbone interact. energy: -0.966
local terms energy: -279.947877
where:
bonds (distance) C4'-P energy: -46.444
bonds (distance) P-C4' energy: -45.838
flat angles C4'-P-C4' energy: -69.495
flat angles P-C4'-P energy: -43.339
tors. eta vs tors. theta energy: -74.831
Dist. restrs. and SS energy: 4.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -961.120923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.120923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.924554 (E_RNA)
where:
Base-Base interactions energy: -702.197
where: short stacking energy: -275.609
Base-Backbone interact. energy: 2.370
local terms energy: -269.097583
where:
bonds (distance) C4'-P energy: -46.723
bonds (distance) P-C4' energy: -58.525
flat angles C4'-P-C4' energy: -60.511
flat angles P-C4'-P energy: -32.843
tors. eta vs tors. theta energy: -70.495
Dist. restrs. and SS energy: 7.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1297.625003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.625003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.295553 (E_RNA)
where:
Base-Base interactions energy: -935.078
where: short stacking energy: -375.666
Base-Backbone interact. energy: 1.127
local terms energy: -365.344102
where:
bonds (distance) C4'-P energy: -58.964
bonds (distance) P-C4' energy: -69.727
flat angles C4'-P-C4' energy: -71.291
flat angles P-C4'-P energy: -52.844
tors. eta vs tors. theta energy: -112.519
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1231.927314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.927314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.990942 (E_RNA)
where:
Base-Base interactions energy: -877.788
where: short stacking energy: -368.345
Base-Backbone interact. energy: -0.469
local terms energy: -355.733103
where:
bonds (distance) C4'-P energy: -66.371
bonds (distance) P-C4' energy: -70.893
flat angles C4'-P-C4' energy: -73.396
flat angles P-C4'-P energy: -45.376
tors. eta vs tors. theta energy: -99.697
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1255.137885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.137885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.358496 (E_RNA)
where:
Base-Base interactions energy: -877.485
where: short stacking energy: -353.769
Base-Backbone interact. energy: -0.726
local terms energy: -379.148057
where:
bonds (distance) C4'-P energy: -66.328
bonds (distance) P-C4' energy: -71.883
flat angles C4'-P-C4' energy: -73.373
flat angles P-C4'-P energy: -58.683
tors. eta vs tors. theta energy: -108.882
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1179.647915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.647915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.997201 (E_RNA)
where:
Base-Base interactions energy: -848.592
where: short stacking energy: -361.295
Base-Backbone interact. energy: -0.291
local terms energy: -333.114914
where:
bonds (distance) C4'-P energy: -62.875
bonds (distance) P-C4' energy: -49.467
flat angles C4'-P-C4' energy: -67.169
flat angles P-C4'-P energy: -50.420
tors. eta vs tors. theta energy: -103.185
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: 5, replica: 6
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -1146.832418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.832418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.866351 (E_RNA)
where:
Base-Base interactions energy: -827.891
where: short stacking energy: -311.385
Base-Backbone interact. energy: -2.075
local terms energy: -321.900285
where:
bonds (distance) C4'-P energy: -62.929
bonds (distance) P-C4' energy: -65.128
flat angles C4'-P-C4' energy: -63.800
flat angles P-C4'-P energy: -41.567
tors. eta vs tors. theta energy: -88.476
Dist. restrs. and SS energy: 5.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -1132.386189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.386189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.376572 (E_RNA)
where:
Base-Base interactions energy: -801.291
where: short stacking energy: -325.558
Base-Backbone interact. energy: -0.441
local terms energy: -333.644672
where:
bonds (distance) C4'-P energy: -59.226
bonds (distance) P-C4' energy: -58.885
flat angles C4'-P-C4' energy: -70.429
flat angles P-C4'-P energy: -48.107
tors. eta vs tors. theta energy: -96.998
Dist. restrs. and SS energy: 2.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -1110.207466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.207466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.241069 (E_RNA)
where:
Base-Base interactions energy: -790.371
where: short stacking energy: -325.835
Base-Backbone interact. energy: -0.497
local terms energy: -321.372760
where:
bonds (distance) C4'-P energy: -64.931
bonds (distance) P-C4' energy: -60.882
flat angles C4'-P-C4' energy: -57.041
flat angles P-C4'-P energy: -46.592
tors. eta vs tors. theta energy: -91.927
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -1087.567793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.567793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.160047 (E_RNA)
where:
Base-Base interactions energy: -792.763
where: short stacking energy: -308.115
Base-Backbone interact. energy: -0.357
local terms energy: -297.039797
where:
bonds (distance) C4'-P energy: -63.239
bonds (distance) P-C4' energy: -58.026
flat angles C4'-P-C4' energy: -56.811
flat angles P-C4'-P energy: -40.237
tors. eta vs tors. theta energy: -78.726
Dist. restrs. and SS energy: 2.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -985.819124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.819124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.289804 (E_RNA)
where:
Base-Base interactions energy: -724.062
where: short stacking energy: -286.478
Base-Backbone interact. energy: -1.365
local terms energy: -263.863634
where:
bonds (distance) C4'-P energy: -41.077
bonds (distance) P-C4' energy: -60.587
flat angles C4'-P-C4' energy: -62.194
flat angles P-C4'-P energy: -31.068
tors. eta vs tors. theta energy: -68.939
Dist. restrs. and SS energy: 3.471 (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: 75
Temperature: 1.350000
Total energy: -983.094591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.094591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.745222 (E_RNA)
where:
Base-Base interactions energy: -701.173
where: short stacking energy: -276.069
Base-Backbone interact. energy: -1.591
local terms energy: -286.980651
where:
bonds (distance) C4'-P energy: -59.902
bonds (distance) P-C4' energy: -56.190
flat angles C4'-P-C4' energy: -58.965
flat angles P-C4'-P energy: -39.086
tors. eta vs tors. theta energy: -72.838
Dist. restrs. and SS energy: 6.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1304.267684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.267684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.827741 (E_RNA)
where:
Base-Base interactions energy: -918.999
where: short stacking energy: -369.485
Base-Backbone interact. energy: -1.358
local terms energy: -386.471371
where:
bonds (distance) C4'-P energy: -66.537
bonds (distance) P-C4' energy: -71.870
flat angles C4'-P-C4' energy: -76.846
flat angles P-C4'-P energy: -53.318
tors. eta vs tors. theta energy: -117.900
Dist. restrs. and SS energy: 2.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1235.539394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.539394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.857817 (E_RNA)
where:
Base-Base interactions energy: -878.573
where: short stacking energy: -370.880
Base-Backbone interact. energy: 0.678
local terms energy: -359.962914
where:
bonds (distance) C4'-P energy: -57.698
bonds (distance) P-C4' energy: -59.164
flat angles C4'-P-C4' energy: -77.026
flat angles P-C4'-P energy: -53.890
tors. eta vs tors. theta energy: -112.185
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1243.017168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.017168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.718539 (E_RNA)
where:
Base-Base interactions energy: -876.553
where: short stacking energy: -366.426
Base-Backbone interact. energy: -0.379
local terms energy: -367.787070
where:
bonds (distance) C4'-P energy: -71.125
bonds (distance) P-C4' energy: -69.435
flat angles C4'-P-C4' energy: -73.832
flat angles P-C4'-P energy: -44.883
tors. eta vs tors. theta energy: -108.512
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: 4, replica: 1
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -1210.033489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.033489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.349946 (E_RNA)
where:
Base-Base interactions energy: -865.582
where: short stacking energy: -367.860
Base-Backbone interact. energy: -0.856
local terms energy: -346.019167
where:
bonds (distance) C4'-P energy: -58.713
bonds (distance) P-C4' energy: -65.866
flat angles C4'-P-C4' energy: -62.171
flat angles P-C4'-P energy: -53.828
tors. eta vs tors. theta energy: -105.441
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1162.455004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.455004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.474007 (E_RNA)
where:
Base-Base interactions energy: -813.044
where: short stacking energy: -337.570
Base-Backbone interact. energy: 0.887
local terms energy: -353.317116
where:
bonds (distance) C4'-P energy: -58.064
bonds (distance) P-C4' energy: -74.067
flat angles C4'-P-C4' energy: -76.926
flat angles P-C4'-P energy: -48.626
tors. eta vs tors. theta energy: -95.634
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -1102.169189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.169189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.195348 (E_RNA)
where:
Base-Base interactions energy: -788.383
where: short stacking energy: -324.690
Base-Backbone interact. energy: 0.136
local terms energy: -321.948270
where:
bonds (distance) C4'-P energy: -46.719
bonds (distance) P-C4' energy: -61.820
flat angles C4'-P-C4' energy: -75.415
flat angles P-C4'-P energy: -53.375
tors. eta vs tors. theta energy: -84.620
Dist. restrs. and SS energy: 8.026 (S_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: 76
Temperature: 1.200000
Total energy: -1119.877956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.877956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.575788 (E_RNA)
where:
Base-Base interactions energy: -798.685
where: short stacking energy: -336.585
Base-Backbone interact. energy: 3.549
local terms energy: -326.440393
where:
bonds (distance) C4'-P energy: -59.313
bonds (distance) P-C4' energy: -63.156
flat angles C4'-P-C4' energy: -70.100
flat angles P-C4'-P energy: -40.453
tors. eta vs tors. theta energy: -93.418
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -1068.276684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.276684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.114331 (E_RNA)
where:
Base-Base interactions energy: -774.785
where: short stacking energy: -303.337
Base-Backbone interact. energy: -0.081
local terms energy: -295.248408
where:
bonds (distance) C4'-P energy: -52.862
bonds (distance) P-C4' energy: -51.174
flat angles C4'-P-C4' energy: -66.259
flat angles P-C4'-P energy: -41.904
tors. eta vs tors. theta energy: -83.049
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: 10
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -995.130710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.130710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.554560 (E_RNA)
where:
Base-Base interactions energy: -715.225
where: short stacking energy: -284.484
Base-Backbone interact. energy: -1.221
local terms energy: -284.109068
where:
bonds (distance) C4'-P energy: -37.964
bonds (distance) P-C4' energy: -59.002
flat angles C4'-P-C4' energy: -62.383
flat angles P-C4'-P energy: -43.554
tors. eta vs tors. theta energy: -81.207
Dist. restrs. and SS energy: 5.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -966.884894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.884894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.217311 (E_RNA)
where:
Base-Base interactions energy: -680.125
where: short stacking energy: -262.637
Base-Backbone interact. energy: -0.641
local terms energy: -294.451629
where:
bonds (distance) C4'-P energy: -58.060
bonds (distance) P-C4' energy: -58.300
flat angles C4'-P-C4' energy: -59.337
flat angles P-C4'-P energy: -41.040
tors. eta vs tors. theta energy: -77.715
Dist. restrs. and SS energy: 8.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1298.672253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.672253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.449972 (E_RNA)
where:
Base-Base interactions energy: -922.790
where: short stacking energy: -380.476
Base-Backbone interact. energy: -0.966
local terms energy: -376.693958
where:
bonds (distance) C4'-P energy: -63.830
bonds (distance) P-C4' energy: -65.598
flat angles C4'-P-C4' energy: -74.476
flat angles P-C4'-P energy: -54.481
tors. eta vs tors. theta energy: -118.309
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1269.614675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.614675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.346828 (E_RNA)
where:
Base-Base interactions energy: -901.848
where: short stacking energy: -383.145
Base-Backbone interact. energy: -0.670
local terms energy: -368.828601
where:
bonds (distance) C4'-P energy: -65.171
bonds (distance) P-C4' energy: -64.262
flat angles C4'-P-C4' energy: -76.282
flat angles P-C4'-P energy: -59.912
tors. eta vs tors. theta energy: -103.203
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: 3, replica: 9
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1266.632401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.632401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.757538 (E_RNA)
where:
Base-Base interactions energy: -895.294
where: short stacking energy: -374.946
Base-Backbone interact. energy: -0.810
local terms energy: -372.653012
where:
bonds (distance) C4'-P energy: -72.350
bonds (distance) P-C4' energy: -63.978
flat angles C4'-P-C4' energy: -74.214
flat angles P-C4'-P energy: -54.978
tors. eta vs tors. theta energy: -107.134
Dist. restrs. and SS energy: 2.125 (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: 1
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1196.006101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.006101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.141160 (E_RNA)
where:
Base-Base interactions energy: -844.045
where: short stacking energy: -345.569
Base-Backbone interact. energy: -0.236
local terms energy: -353.860635
where:
bonds (distance) C4'-P energy: -66.290
bonds (distance) P-C4' energy: -57.066
flat angles C4'-P-C4' energy: -76.586
flat angles P-C4'-P energy: -52.901
tors. eta vs tors. theta energy: -101.018
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: 5, replica: 4
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1176.597266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.597266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.978869 (E_RNA)
where:
Base-Base interactions energy: -835.335
where: short stacking energy: -344.213
Base-Backbone interact. energy: -0.984
local terms energy: -342.660484
where:
bonds (distance) C4'-P energy: -63.003
bonds (distance) P-C4' energy: -68.583
flat angles C4'-P-C4' energy: -66.536
flat angles P-C4'-P energy: -44.838
tors. eta vs tors. theta energy: -99.700
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -1142.603860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.603860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.163904 (E_RNA)
where:
Base-Base interactions energy: -831.804
where: short stacking energy: -342.611
Base-Backbone interact. energy: -0.862
local terms energy: -313.743317
where:
bonds (distance) C4'-P energy: -44.402
bonds (distance) P-C4' energy: -67.386
flat angles C4'-P-C4' energy: -60.751
flat angles P-C4'-P energy: -43.016
tors. eta vs tors. theta energy: -98.188
Dist. restrs. and SS energy: 2.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -1087.908252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.908252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.755844 (E_RNA)
where:
Base-Base interactions energy: -783.290
where: short stacking energy: -308.503
Base-Backbone interact. energy: -0.175
local terms energy: -314.290622
where:
bonds (distance) C4'-P energy: -55.699
bonds (distance) P-C4' energy: -66.586
flat angles C4'-P-C4' energy: -63.483
flat angles P-C4'-P energy: -43.010
tors. eta vs tors. theta energy: -85.513
Dist. restrs. and SS energy: 9.848 (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: 77
Temperature: 1.250000
Total energy: -1072.708968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.708968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.045022 (E_RNA)
where:
Base-Base interactions energy: -755.748
where: short stacking energy: -315.232
Base-Backbone interact. energy: 0.354
local terms energy: -318.651108
where:
bonds (distance) C4'-P energy: -60.605
bonds (distance) P-C4' energy: -57.012
flat angles C4'-P-C4' energy: -71.276
flat angles P-C4'-P energy: -38.325
tors. eta vs tors. theta energy: -91.434
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -996.085681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.085681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.027674 (E_RNA)
where:
Base-Base interactions energy: -729.482
where: short stacking energy: -290.170
Base-Backbone interact. energy: -0.127
local terms energy: -269.418747
where:
bonds (distance) C4'-P energy: -42.436
bonds (distance) P-C4' energy: -54.829
flat angles C4'-P-C4' energy: -53.077
flat angles P-C4'-P energy: -39.841
tors. eta vs tors. theta energy: -79.236
Dist. restrs. and SS energy: 2.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -948.984338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.984338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.629593 (E_RNA)
where:
Base-Base interactions energy: -670.494
where: short stacking energy: -271.667
Base-Backbone interact. energy: -1.506
local terms energy: -286.629334
where:
bonds (distance) C4'-P energy: -46.557
bonds (distance) P-C4' energy: -56.656
flat angles C4'-P-C4' energy: -61.455
flat angles P-C4'-P energy: -44.752
tors. eta vs tors. theta energy: -77.210
Dist. restrs. and SS energy: 9.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1315.373014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.373014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.027810 (E_RNA)
where:
Base-Base interactions energy: -936.695
where: short stacking energy: -383.289
Base-Backbone interact. energy: -1.319
local terms energy: -379.014269
where:
bonds (distance) C4'-P energy: -70.315
bonds (distance) P-C4' energy: -71.026
flat angles C4'-P-C4' energy: -74.608
flat angles P-C4'-P energy: -50.329
tors. eta vs tors. theta energy: -112.736
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1264.347405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.347405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.213557 (E_RNA)
where:
Base-Base interactions energy: -894.451
where: short stacking energy: -380.963
Base-Backbone interact. energy: 2.175
local terms energy: -373.937698
where:
bonds (distance) C4'-P energy: -65.376
bonds (distance) P-C4' energy: -62.562
flat angles C4'-P-C4' energy: -77.397
flat angles P-C4'-P energy: -57.106
tors. eta vs tors. theta energy: -111.497
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1238.760753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.760753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.589632 (E_RNA)
where:
Base-Base interactions energy: -883.000
where: short stacking energy: -356.656
Base-Backbone interact. energy: -1.598
local terms energy: -356.991650
where:
bonds (distance) C4'-P energy: -64.018
bonds (distance) P-C4' energy: -64.804
flat angles C4'-P-C4' energy: -74.155
flat angles P-C4'-P energy: -42.919
tors. eta vs tors. theta energy: -111.097
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1201.233662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.233662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.519613 (E_RNA)
where:
Base-Base interactions energy: -845.895
where: short stacking energy: -351.063
Base-Backbone interact. energy: -1.538
local terms energy: -356.641032
where:
bonds (distance) C4'-P energy: -63.165
bonds (distance) P-C4' energy: -66.387
flat angles C4'-P-C4' energy: -76.322
flat angles P-C4'-P energy: -50.227
tors. eta vs tors. theta energy: -100.540
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1166.702558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.702558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.612830 (E_RNA)
where:
Base-Base interactions energy: -818.156
where: short stacking energy: -340.202
Base-Backbone interact. energy: -0.768
local terms energy: -350.688612
where:
bonds (distance) C4'-P energy: -69.209
bonds (distance) P-C4' energy: -51.703
flat angles C4'-P-C4' energy: -77.420
flat angles P-C4'-P energy: -52.303
tors. eta vs tors. theta energy: -100.054
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: 6, replica: 4
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -1145.694727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.694727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.981034 (E_RNA)
where:
Base-Base interactions energy: -828.971
where: short stacking energy: -347.208
Base-Backbone interact. energy: -0.808
local terms energy: -318.202070
where:
bonds (distance) C4'-P energy: -54.091
bonds (distance) P-C4' energy: -51.257
flat angles C4'-P-C4' energy: -68.807
flat angles P-C4'-P energy: -48.140
tors. eta vs tors. theta energy: -95.908
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -1114.483198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.483198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.132755 (E_RNA)
where:
Base-Base interactions energy: -807.042
where: short stacking energy: -334.990
Base-Backbone interact. energy: 1.441
local terms energy: -309.531283
where:
bonds (distance) C4'-P energy: -54.672
bonds (distance) P-C4' energy: -50.047
flat angles C4'-P-C4' energy: -65.493
flat angles P-C4'-P energy: -42.830
tors. eta vs tors. theta energy: -96.489
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: 8, replica: 6
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -1074.923844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.923844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.476925 (E_RNA)
where:
Base-Base interactions energy: -782.125
where: short stacking energy: -297.946
Base-Backbone interact. energy: -0.445
local terms energy: -299.907102
where:
bonds (distance) C4'-P energy: -50.736
bonds (distance) P-C4' energy: -55.557
flat angles C4'-P-C4' energy: -59.402
flat angles P-C4'-P energy: -47.267
tors. eta vs tors. theta energy: -86.945
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: 9, replica: 8
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -1002.530075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.530075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.307354 (E_RNA)
where:
Base-Base interactions energy: -730.015
where: short stacking energy: -287.673
Base-Backbone interact. energy: -3.191
local terms energy: -276.101670
where:
bonds (distance) C4'-P energy: -48.811
bonds (distance) P-C4' energy: -52.524
flat angles C4'-P-C4' energy: -62.517
flat angles P-C4'-P energy: -32.847
tors. eta vs tors. theta energy: -79.403
Dist. restrs. and SS energy: 6.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -988.329686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.329686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.184000 (E_RNA)
where:
Base-Base interactions energy: -715.855
where: short stacking energy: -296.479
Base-Backbone interact. energy: 5.569
local terms energy: -283.897237
where:
bonds (distance) C4'-P energy: -49.540
bonds (distance) P-C4' energy: -51.865
flat angles C4'-P-C4' energy: -60.319
flat angles P-C4'-P energy: -42.185
tors. eta vs tors. theta energy: -79.989
Dist. restrs. and SS energy: 5.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1307.056209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.056209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.450833 (E_RNA)
where:
Base-Base interactions energy: -922.092
where: short stacking energy: -374.418
Base-Backbone interact. energy: -0.782
local terms energy: -384.576932
where:
bonds (distance) C4'-P energy: -77.547
bonds (distance) P-C4' energy: -70.652
flat angles C4'-P-C4' energy: -75.574
flat angles P-C4'-P energy: -49.954
tors. eta vs tors. theta energy: -110.850
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: 5
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1258.309195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.309195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.261995 (E_RNA)
where:
Base-Base interactions energy: -888.617
where: short stacking energy: -373.453
Base-Backbone interact. energy: -0.935
local terms energy: -370.709228
where:
bonds (distance) C4'-P energy: -64.481
bonds (distance) P-C4' energy: -65.712
flat angles C4'-P-C4' energy: -77.689
flat angles P-C4'-P energy: -51.150
tors. eta vs tors. theta energy: -111.677
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: 3, replica: 9
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1233.069816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.069816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.102865 (E_RNA)
where:
Base-Base interactions energy: -881.423
where: short stacking energy: -356.280
Base-Backbone interact. energy: -0.501
local terms energy: -353.178847
where:
bonds (distance) C4'-P energy: -64.824
bonds (distance) P-C4' energy: -72.450
flat angles C4'-P-C4' energy: -67.893
flat angles P-C4'-P energy: -48.955
tors. eta vs tors. theta energy: -99.057
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1185.474611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.474611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.371258 (E_RNA)
where:
Base-Base interactions energy: -853.231
where: short stacking energy: -346.983
Base-Backbone interact. energy: -1.239
local terms energy: -332.901827
where:
bonds (distance) C4'-P energy: -52.730
bonds (distance) P-C4' energy: -54.889
flat angles C4'-P-C4' energy: -73.795
flat angles P-C4'-P energy: -54.939
tors. eta vs tors. theta energy: -96.549
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1156.870536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.870536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.036145 (E_RNA)
where:
Base-Base interactions energy: -813.487
where: short stacking energy: -332.341
Base-Backbone interact. energy: -1.898
local terms energy: -344.650558
where:
bonds (distance) C4'-P energy: -55.116
bonds (distance) P-C4' energy: -61.131
flat angles C4'-P-C4' energy: -76.283
flat angles P-C4'-P energy: -49.412
tors. eta vs tors. theta energy: -102.708
Dist. restrs. and SS energy: 3.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -1126.330367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.330367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.484414 (E_RNA)
where:
Base-Base interactions energy: -820.484
where: short stacking energy: -335.029
Base-Backbone interact. energy: 0.075
local terms energy: -308.075893
where:
bonds (distance) C4'-P energy: -59.241
bonds (distance) P-C4' energy: -52.318
flat angles C4'-P-C4' energy: -58.722
flat angles P-C4'-P energy: -49.941
tors. eta vs tors. theta energy: -87.854
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -1135.161282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.161282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.267964 (E_RNA)
where:
Base-Base interactions energy: -785.717
where: short stacking energy: -319.293
Base-Backbone interact. energy: 0.120
local terms energy: -352.671257
where:
bonds (distance) C4'-P energy: -67.615
bonds (distance) P-C4' energy: -59.109
flat angles C4'-P-C4' energy: -77.179
flat angles P-C4'-P energy: -53.156
tors. eta vs tors. theta energy: -95.612
Dist. restrs. and SS energy: 3.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -1061.884384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.884384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.417883 (E_RNA)
where:
Base-Base interactions energy: -773.793
where: short stacking energy: -294.479
Base-Backbone interact. energy: -1.751
local terms energy: -294.874225
where:
bonds (distance) C4'-P energy: -47.544
bonds (distance) P-C4' energy: -63.718
flat angles C4'-P-C4' energy: -53.765
flat angles P-C4'-P energy: -50.221
tors. eta vs tors. theta energy: -79.626
Dist. restrs. and SS energy: 8.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -966.483769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.483769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.730468 (E_RNA)
where:
Base-Base interactions energy: -707.129
where: short stacking energy: -275.076
Base-Backbone interact. energy: -2.028
local terms energy: -262.573681
where:
bonds (distance) C4'-P energy: -56.081
bonds (distance) P-C4' energy: -48.973
flat angles C4'-P-C4' energy: -57.440
flat angles P-C4'-P energy: -30.583
tors. eta vs tors. theta energy: -69.497
Dist. restrs. and SS energy: 5.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -1004.193192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.193192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.049040 (E_RNA)
where:
Base-Base interactions energy: -735.223
where: short stacking energy: -283.766
Base-Backbone interact. energy: 6.538
local terms energy: -280.364264
where:
bonds (distance) C4'-P energy: -50.973
bonds (distance) P-C4' energy: -58.434
flat angles C4'-P-C4' energy: -55.725
flat angles P-C4'-P energy: -35.646
tors. eta vs tors. theta energy: -79.586
Dist. restrs. and SS energy: 4.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1300.154310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.154310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.362667 (E_RNA)
where:
Base-Base interactions energy: -924.744
where: short stacking energy: -383.137
Base-Backbone interact. energy: -0.020
local terms energy: -376.599295
where:
bonds (distance) C4'-P energy: -62.003
bonds (distance) P-C4' energy: -76.136
flat angles C4'-P-C4' energy: -75.016
flat angles P-C4'-P energy: -53.157
tors. eta vs tors. theta energy: -110.287
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: 2, replica: 7
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1295.326164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.326164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.834346 (E_RNA)
where:
Base-Base interactions energy: -925.484
where: short stacking energy: -378.797
Base-Backbone interact. energy: 0.538
local terms energy: -371.888026
where:
bonds (distance) C4'-P energy: -57.273
bonds (distance) P-C4' energy: -64.516
flat angles C4'-P-C4' energy: -73.660
flat angles P-C4'-P energy: -59.530
tors. eta vs tors. theta energy: -116.908
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: 3, replica: 9
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1231.372044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.372044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.520275 (E_RNA)
where:
Base-Base interactions energy: -865.108
where: short stacking energy: -365.041
Base-Backbone interact. energy: -1.527
local terms energy: -366.885164
where:
bonds (distance) C4'-P energy: -55.003
bonds (distance) P-C4' energy: -73.672
flat angles C4'-P-C4' energy: -75.508
flat angles P-C4'-P energy: -59.825
tors. eta vs tors. theta energy: -102.877
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: 4, replica: 1
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1186.048164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.048164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.797193 (E_RNA)
where:
Base-Base interactions energy: -833.652
where: short stacking energy: -334.624
Base-Backbone interact. energy: -1.147
local terms energy: -352.998644
where:
bonds (distance) C4'-P energy: -64.286
bonds (distance) P-C4' energy: -72.405
flat angles C4'-P-C4' energy: -75.162
flat angles P-C4'-P energy: -49.575
tors. eta vs tors. theta energy: -91.570
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: 5, replica: 3
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1177.198353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.198353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.602227 (E_RNA)
where:
Base-Base interactions energy: -833.429
where: short stacking energy: -335.637
Base-Backbone interact. energy: -1.379
local terms energy: -344.794023
where:
bonds (distance) C4'-P energy: -60.413
bonds (distance) P-C4' energy: -64.018
flat angles C4'-P-C4' energy: -67.995
flat angles P-C4'-P energy: -55.619
tors. eta vs tors. theta energy: -96.748
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -1163.457742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.457742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.591404 (E_RNA)
where:
Base-Base interactions energy: -823.630
where: short stacking energy: -351.631
Base-Backbone interact. energy: 2.903
local terms energy: -343.865086
where:
bonds (distance) C4'-P energy: -51.070
bonds (distance) P-C4' energy: -59.742
flat angles C4'-P-C4' energy: -76.052
flat angles P-C4'-P energy: -53.101
tors. eta vs tors. theta energy: -103.900
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: 7, replica: 4
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -1107.145597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.145597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.721387 (E_RNA)
where:
Base-Base interactions energy: -801.566
where: short stacking energy: -321.376
Base-Backbone interact. energy: -1.636
local terms energy: -307.518762
where:
bonds (distance) C4'-P energy: -53.695
bonds (distance) P-C4' energy: -57.547
flat angles C4'-P-C4' energy: -68.484
flat angles P-C4'-P energy: -42.367
tors. eta vs tors. theta energy: -85.425
Dist. restrs. and SS energy: 3.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -1076.139201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.691814 (E_RNA)
where:
Base-Base interactions energy: -781.635
where: short stacking energy: -304.227
Base-Backbone interact. energy: -1.515
local terms energy: -302.541418
where:
bonds (distance) C4'-P energy: -54.433
bonds (distance) P-C4' energy: -47.806
flat angles C4'-P-C4' energy: -72.293
flat angles P-C4'-P energy: -49.306
tors. eta vs tors. theta energy: -78.702
Dist. restrs. and SS energy: 9.553 (S_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: 80
Temperature: 1.300000
Total energy: -1054.143932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.143932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.135755 (E_RNA)
where:
Base-Base interactions energy: -745.118
where: short stacking energy: -303.277
Base-Backbone interact. energy: -0.879
local terms energy: -318.138975
where:
bonds (distance) C4'-P energy: -60.632
bonds (distance) P-C4' energy: -56.346
flat angles C4'-P-C4' energy: -72.430
flat angles P-C4'-P energy: -41.652
tors. eta vs tors. theta energy: -87.079
Dist. restrs. and SS energy: 9.992 (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: 8
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -953.830503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.830503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.231794 (E_RNA)
where:
Base-Base interactions energy: -694.245
where: short stacking energy: -270.130
Base-Backbone interact. energy: 1.533
local terms energy: -266.519660
where:
bonds (distance) C4'-P energy: -51.845
bonds (distance) P-C4' energy: -41.825
flat angles C4'-P-C4' energy: -64.510
flat angles P-C4'-P energy: -37.841
tors. eta vs tors. theta energy: -70.498
Dist. restrs. and SS energy: 5.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1296.325318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.325318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.131904 (E_RNA)
where:
Base-Base interactions energy: -911.781
where: short stacking energy: -377.488
Base-Backbone interact. energy: -0.203
local terms energy: -386.148343
where:
bonds (distance) C4'-P energy: -64.465
bonds (distance) P-C4' energy: -75.657
flat angles C4'-P-C4' energy: -82.960
flat angles P-C4'-P energy: -51.791
tors. eta vs tors. theta energy: -111.274
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: 2, replica: 7
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1282.408600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.408600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.504689 (E_RNA)
where:
Base-Base interactions energy: -911.361
where: short stacking energy: -375.604
Base-Backbone interact. energy: -2.351
local terms energy: -370.792483
where:
bonds (distance) C4'-P energy: -54.484
bonds (distance) P-C4' energy: -79.082
flat angles C4'-P-C4' energy: -76.860
flat angles P-C4'-P energy: -49.333
tors. eta vs tors. theta energy: -111.034
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1221.037511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.037511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.406768 (E_RNA)
where:
Base-Base interactions energy: -866.658
where: short stacking energy: -347.979
Base-Backbone interact. energy: -0.014
local terms energy: -356.734615
where:
bonds (distance) C4'-P energy: -65.759
bonds (distance) P-C4' energy: -63.341
flat angles C4'-P-C4' energy: -79.141
flat angles P-C4'-P energy: -50.678
tors. eta vs tors. theta energy: -97.816
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: 3
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1194.735905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.735905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.250633 (E_RNA)
where:
Base-Base interactions energy: -848.798
where: short stacking energy: -330.942
Base-Backbone interact. energy: -0.840
local terms energy: -346.613011
where:
bonds (distance) C4'-P energy: -65.488
bonds (distance) P-C4' energy: -56.588
flat angles C4'-P-C4' energy: -72.734
flat angles P-C4'-P energy: -52.860
tors. eta vs tors. theta energy: -98.942
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1154.802452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.802452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.942809 (E_RNA)
where:
Base-Base interactions energy: -819.704
where: short stacking energy: -326.298
Base-Backbone interact. energy: 0.029
local terms energy: -337.268032
where:
bonds (distance) C4'-P energy: -53.660
bonds (distance) P-C4' energy: -55.600
flat angles C4'-P-C4' energy: -79.752
flat angles P-C4'-P energy: -52.021
tors. eta vs tors. theta energy: -96.235
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: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -1114.099891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.099891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.729066 (E_RNA)
where:
Base-Base interactions energy: -815.332
where: short stacking energy: -334.785
Base-Backbone interact. energy: -1.162
local terms energy: -300.234979
where:
bonds (distance) C4'-P energy: -50.901
bonds (distance) P-C4' energy: -51.792
flat angles C4'-P-C4' energy: -66.053
flat angles P-C4'-P energy: -40.073
tors. eta vs tors. theta energy: -91.416
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -1138.875053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.875053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.393502 (E_RNA)
where:
Base-Base interactions energy: -804.208
where: short stacking energy: -328.393
Base-Backbone interact. energy: -0.988
local terms energy: -338.848072
where:
bonds (distance) C4'-P energy: -57.209
bonds (distance) P-C4' energy: -64.384
flat angles C4'-P-C4' energy: -70.786
flat angles P-C4'-P energy: -48.471
tors. eta vs tors. theta energy: -97.998
Dist. restrs. and SS energy: 4.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -1058.266008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.266008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.584368 (E_RNA)
where:
Base-Base interactions energy: -757.328
where: short stacking energy: -293.487
Base-Backbone interact. energy: 0.497
local terms energy: -307.753702
where:
bonds (distance) C4'-P energy: -48.920
bonds (distance) P-C4' energy: -68.293
flat angles C4'-P-C4' energy: -70.582
flat angles P-C4'-P energy: -42.223
tors. eta vs tors. theta energy: -77.737
Dist. restrs. and SS energy: 6.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -1037.180141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.180141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.733836 (E_RNA)
where:
Base-Base interactions energy: -741.628
where: short stacking energy: -298.398
Base-Backbone interact. energy: -0.684
local terms energy: -299.421684
where:
bonds (distance) C4'-P energy: -61.920
bonds (distance) P-C4' energy: -48.905
flat angles C4'-P-C4' energy: -69.275
flat angles P-C4'-P energy: -31.871
tors. eta vs tors. theta energy: -87.450
Dist. restrs. and SS energy: 4.554 (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: 8
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -978.342285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.342285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.280103 (E_RNA)
where:
Base-Base interactions energy: -704.833
where: short stacking energy: -286.639
Base-Backbone interact. energy: 0.690
local terms energy: -277.137308
where:
bonds (distance) C4'-P energy: -41.762
bonds (distance) P-C4' energy: -55.208
flat angles C4'-P-C4' energy: -60.318
flat angles P-C4'-P energy: -42.300
tors. eta vs tors. theta energy: -77.550
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1281.169706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.169706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.180215 (E_RNA)
where:
Base-Base interactions energy: -903.150
where: short stacking energy: -379.082
Base-Backbone interact. energy: -1.051
local terms energy: -378.980013
where:
bonds (distance) C4'-P energy: -69.226
bonds (distance) P-C4' energy: -67.798
flat angles C4'-P-C4' energy: -75.472
flat angles P-C4'-P energy: -53.558
tors. eta vs tors. theta energy: -112.926
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: 7
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1302.993807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.993807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.974555 (E_RNA)
where:
Base-Base interactions energy: -920.618
where: short stacking energy: -370.137
Base-Backbone interact. energy: -2.337
local terms energy: -383.019274
where:
bonds (distance) C4'-P energy: -66.729
bonds (distance) P-C4' energy: -71.370
flat angles C4'-P-C4' energy: -78.553
flat angles P-C4'-P energy: -58.598
tors. eta vs tors. theta energy: -107.769
Dist. restrs. and SS energy: 2.981 (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: 3
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -1222.122567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.122567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.937631 (E_RNA)
where:
Base-Base interactions energy: -866.803
where: short stacking energy: -360.876
Base-Backbone interact. energy: -1.096
local terms energy: -356.038659
where:
bonds (distance) C4'-P energy: -75.077
bonds (distance) P-C4' energy: -62.447
flat angles C4'-P-C4' energy: -71.108
flat angles P-C4'-P energy: -50.432
tors. eta vs tors. theta energy: -96.976
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1186.930466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.930466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.904745 (E_RNA)
where:
Base-Base interactions energy: -835.849
where: short stacking energy: -333.559
Base-Backbone interact. energy: -2.040
local terms energy: -351.015843
where:
bonds (distance) C4'-P energy: -59.333
bonds (distance) P-C4' energy: -67.620
flat angles C4'-P-C4' energy: -79.285
flat angles P-C4'-P energy: -48.508
tors. eta vs tors. theta energy: -96.270
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -1159.248489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.248489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.865487 (E_RNA)
where:
Base-Base interactions energy: -821.248
where: short stacking energy: -324.245
Base-Backbone interact. energy: -0.900
local terms energy: -340.404052
where:
bonds (distance) C4'-P energy: -60.148
bonds (distance) P-C4' energy: -60.161
flat angles C4'-P-C4' energy: -71.566
flat angles P-C4'-P energy: -48.916
tors. eta vs tors. theta energy: -99.613
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -1140.261005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.261005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.402980 (E_RNA)
where:
Base-Base interactions energy: -822.656
where: short stacking energy: -325.618
Base-Backbone interact. energy: -1.009
local terms energy: -318.737237
where:
bonds (distance) C4'-P energy: -57.795
bonds (distance) P-C4' energy: -44.426
flat angles C4'-P-C4' energy: -62.458
flat angles P-C4'-P energy: -55.984
tors. eta vs tors. theta energy: -98.074
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -1099.557104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.557104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.385707 (E_RNA)
where:
Base-Base interactions energy: -780.067
where: short stacking energy: -303.341
Base-Backbone interact. energy: -1.115
local terms energy: -324.204503
where:
bonds (distance) C4'-P energy: -68.181
bonds (distance) P-C4' energy: -55.318
flat angles C4'-P-C4' energy: -61.822
flat angles P-C4'-P energy: -48.705
tors. eta vs tors. theta energy: -90.178
Dist. restrs. and SS energy: 5.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -1067.727983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.727983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.344222 (E_RNA)
where:
Base-Base interactions energy: -772.891
where: short stacking energy: -304.767
Base-Backbone interact. energy: -1.552
local terms energy: -300.900697
where:
bonds (distance) C4'-P energy: -54.028
bonds (distance) P-C4' energy: -55.218
flat angles C4'-P-C4' energy: -62.168
flat angles P-C4'-P energy: -42.893
tors. eta vs tors. theta energy: -86.594
Dist. restrs. and SS energy: 7.616 (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: 10
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -1049.825672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.825672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.417277 (E_RNA)
where:
Base-Base interactions energy: -761.017
where: short stacking energy: -292.029
Base-Backbone interact. energy: -0.402
local terms energy: -292.998801
where:
bonds (distance) C4'-P energy: -48.316
bonds (distance) P-C4' energy: -63.145
flat angles C4'-P-C4' energy: -63.002
flat angles P-C4'-P energy: -39.639
tors. eta vs tors. theta energy: -78.896
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: 8
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -948.192107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.192107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.997316 (E_RNA)
where:
Base-Base interactions energy: -679.357
where: short stacking energy: -259.589
Base-Backbone interact. energy: -2.042
local terms energy: -272.598039
where:
bonds (distance) C4'-P energy: -47.555
bonds (distance) P-C4' energy: -64.828
flat angles C4'-P-C4' energy: -62.062
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -76.228
Dist. restrs. and SS energy: 5.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1280.756918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.756918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.276053 (E_RNA)
where:
Base-Base interactions energy: -903.874
where: short stacking energy: -374.340
Base-Backbone interact. energy: -0.870
local terms energy: -377.531740
where:
bonds (distance) C4'-P energy: -58.748
bonds (distance) P-C4' energy: -68.971
flat angles C4'-P-C4' energy: -80.706
flat angles P-C4'-P energy: -56.865
tors. eta vs tors. theta energy: -112.241
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1277.551621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.551621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.930532 (E_RNA)
where:
Base-Base interactions energy: -896.734
where: short stacking energy: -383.515
Base-Backbone interact. energy: 0.621
local terms energy: -382.817107
where:
bonds (distance) C4'-P energy: -73.033
bonds (distance) P-C4' energy: -69.518
flat angles C4'-P-C4' energy: -74.935
flat angles P-C4'-P energy: -53.596
tors. eta vs tors. theta energy: -111.735
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: 3, replica: 3
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1208.132127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.132127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.001906 (E_RNA)
where:
Base-Base interactions energy: -850.635
where: short stacking energy: -367.609
Base-Backbone interact. energy: 2.219
local terms energy: -361.585373
where:
bonds (distance) C4'-P energy: -64.226
bonds (distance) P-C4' energy: -67.239
flat angles C4'-P-C4' energy: -74.960
flat angles P-C4'-P energy: -51.810
tors. eta vs tors. theta energy: -103.351
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -1195.142769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.142769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.438874 (E_RNA)
where:
Base-Base interactions energy: -862.590
where: short stacking energy: -356.019
Base-Backbone interact. energy: -0.244
local terms energy: -333.604442
where:
bonds (distance) C4'-P energy: -40.340
bonds (distance) P-C4' energy: -65.294
flat angles C4'-P-C4' energy: -76.229
flat angles P-C4'-P energy: -53.996
tors. eta vs tors. theta energy: -97.745
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: 5, replica: 2
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1172.698187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.698187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.805490 (E_RNA)
where:
Base-Base interactions energy: -825.304
where: short stacking energy: -340.158
Base-Backbone interact. energy: 1.017
local terms energy: -350.518378
where:
bonds (distance) C4'-P energy: -54.735
bonds (distance) P-C4' energy: -67.539
flat angles C4'-P-C4' energy: -76.488
flat angles P-C4'-P energy: -53.713
tors. eta vs tors. theta energy: -98.044
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -1130.101007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.101007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.395067 (E_RNA)
where:
Base-Base interactions energy: -809.906
where: short stacking energy: -315.199
Base-Backbone interact. energy: 1.290
local terms energy: -327.778538
where:
bonds (distance) C4'-P energy: -61.152
bonds (distance) P-C4' energy: -62.011
flat angles C4'-P-C4' energy: -71.287
flat angles P-C4'-P energy: -42.343
tors. eta vs tors. theta energy: -90.985
Dist. restrs. and SS energy: 6.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -1146.102413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.102413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.065145 (E_RNA)
where:
Base-Base interactions energy: -835.023
where: short stacking energy: -350.432
Base-Backbone interact. energy: -0.511
local terms energy: -313.531583
where:
bonds (distance) C4'-P energy: -47.966
bonds (distance) P-C4' energy: -57.553
flat angles C4'-P-C4' energy: -68.534
flat angles P-C4'-P energy: -40.701
tors. eta vs tors. theta energy: -98.778
Dist. restrs. and SS energy: 2.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -1051.150022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.150022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.332241 (E_RNA)
where:
Base-Base interactions energy: -756.594
where: short stacking energy: -314.044
Base-Backbone interact. energy: -2.040
local terms energy: -296.698324
where:
bonds (distance) C4'-P energy: -55.544
bonds (distance) P-C4' energy: -55.505
flat angles C4'-P-C4' energy: -65.303
flat angles P-C4'-P energy: -49.901
tors. eta vs tors. theta energy: -70.446
Dist. restrs. and SS energy: 4.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -1048.945588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.945588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.963865 (E_RNA)
where:
Base-Base interactions energy: -763.290
where: short stacking energy: -302.358
Base-Backbone interact. energy: -0.634
local terms energy: -292.039821
where:
bonds (distance) C4'-P energy: -50.336
bonds (distance) P-C4' energy: -55.494
flat angles C4'-P-C4' energy: -56.695
flat angles P-C4'-P energy: -40.238
tors. eta vs tors. theta energy: -89.277
Dist. restrs. and SS energy: 7.018 (S_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: 83
Temperature: 1.350000
Total energy: -962.773648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.773648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.049007 (E_RNA)
where:
Base-Base interactions energy: -700.186
where: short stacking energy: -277.848
Base-Backbone interact. energy: -1.135
local terms energy: -266.728730
where:
bonds (distance) C4'-P energy: -39.546
bonds (distance) P-C4' energy: -61.024
flat angles C4'-P-C4' energy: -58.577
flat angles P-C4'-P energy: -35.385
tors. eta vs tors. theta energy: -72.198
Dist. restrs. and SS energy: 5.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1308.136252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.136252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.614873 (E_RNA)
where:
Base-Base interactions energy: -919.697
where: short stacking energy: -382.852
Base-Backbone interact. energy: -0.719
local terms energy: -389.198616
where:
bonds (distance) C4'-P energy: -68.406
bonds (distance) P-C4' energy: -73.248
flat angles C4'-P-C4' energy: -74.663
flat angles P-C4'-P energy: -63.511
tors. eta vs tors. theta energy: -109.370
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1277.363328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.363328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.543262 (E_RNA)
where:
Base-Base interactions energy: -907.379
where: short stacking energy: -388.465
Base-Backbone interact. energy: -0.054
local terms energy: -372.110774
where:
bonds (distance) C4'-P energy: -54.333
bonds (distance) P-C4' energy: -75.943
flat angles C4'-P-C4' energy: -77.665
flat angles P-C4'-P energy: -53.720
tors. eta vs tors. theta energy: -110.451
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1204.335842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.335842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.545606 (E_RNA)
where:
Base-Base interactions energy: -871.112
where: short stacking energy: -366.265
Base-Backbone interact. energy: -0.474
local terms energy: -334.959192
where:
bonds (distance) C4'-P energy: -61.894
bonds (distance) P-C4' energy: -59.561
flat angles C4'-P-C4' energy: -65.643
flat angles P-C4'-P energy: -48.921
tors. eta vs tors. theta energy: -98.941
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1209.939091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.939091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.763985 (E_RNA)
where:
Base-Base interactions energy: -852.588
where: short stacking energy: -351.234
Base-Backbone interact. energy: -1.496
local terms energy: -357.679881
where:
bonds (distance) C4'-P energy: -64.562
bonds (distance) P-C4' energy: -62.493
flat angles C4'-P-C4' energy: -77.309
flat angles P-C4'-P energy: -51.162
tors. eta vs tors. theta energy: -102.154
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1151.512022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.512022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.159197 (E_RNA)
where:
Base-Base interactions energy: -820.453
where: short stacking energy: -336.175
Base-Backbone interact. energy: -0.939
local terms energy: -331.767273
where:
bonds (distance) C4'-P energy: -60.733
bonds (distance) P-C4' energy: -47.125
flat angles C4'-P-C4' energy: -75.837
flat angles P-C4'-P energy: -47.141
tors. eta vs tors. theta energy: -100.930
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -1150.278045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.278045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.519957 (E_RNA)
where:
Base-Base interactions energy: -830.944
where: short stacking energy: -325.691
Base-Backbone interact. energy: -1.139
local terms energy: -324.436995
where:
bonds (distance) C4'-P energy: -56.039
bonds (distance) P-C4' energy: -50.876
flat angles C4'-P-C4' energy: -78.337
flat angles P-C4'-P energy: -40.681
tors. eta vs tors. theta energy: -98.503
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: 7, replica: 1
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -1142.298359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.298359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.209821 (E_RNA)
where:
Base-Base interactions energy: -830.928
where: short stacking energy: -326.053
Base-Backbone interact. energy: -1.184
local terms energy: -312.098269
where:
bonds (distance) C4'-P energy: -52.812
bonds (distance) P-C4' energy: -54.077
flat angles C4'-P-C4' energy: -64.455
flat angles P-C4'-P energy: -50.674
tors. eta vs tors. theta energy: -90.081
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: 8, replica: 10
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -1033.066335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.066335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.639794 (E_RNA)
where:
Base-Base interactions energy: -743.818
where: short stacking energy: -310.796
Base-Backbone interact. energy: -0.980
local terms energy: -297.842468
where:
bonds (distance) C4'-P energy: -68.980
bonds (distance) P-C4' energy: -53.403
flat angles C4'-P-C4' energy: -52.896
flat angles P-C4'-P energy: -41.450
tors. eta vs tors. theta energy: -81.115
Dist. restrs. and SS energy: 9.573 (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: 4
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -1036.272415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.272415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.060341 (E_RNA)
where:
Base-Base interactions energy: -756.460
where: short stacking energy: -313.504
Base-Backbone interact. energy: 0.799
local terms energy: -284.399046
where:
bonds (distance) C4'-P energy: -54.529
bonds (distance) P-C4' energy: -57.820
flat angles C4'-P-C4' energy: -58.146
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -89.454
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: 10, replica: 8
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -978.849503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.849503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.976609 (E_RNA)
where:
Base-Base interactions energy: -693.026
where: short stacking energy: -284.600
Base-Backbone interact. energy: 1.276
local terms energy: -293.226309
where:
bonds (distance) C4'-P energy: -52.767
bonds (distance) P-C4' energy: -54.269
flat angles C4'-P-C4' energy: -59.619
flat angles P-C4'-P energy: -45.510
tors. eta vs tors. theta energy: -81.062
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1315.636103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.636103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.669809 (E_RNA)
where:
Base-Base interactions energy: -937.485
where: short stacking energy: -386.482
Base-Backbone interact. energy: -1.449
local terms energy: -378.735466
where:
bonds (distance) C4'-P energy: -57.954
bonds (distance) P-C4' energy: -77.197
flat angles C4'-P-C4' energy: -73.274
flat angles P-C4'-P energy: -56.609
tors. eta vs tors. theta energy: -113.701
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1287.780371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.780371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.823904 (E_RNA)
where:
Base-Base interactions energy: -901.154
where: short stacking energy: -376.246
Base-Backbone interact. energy: -0.701
local terms energy: -387.969104
where:
bonds (distance) C4'-P energy: -68.725
bonds (distance) P-C4' energy: -66.914
flat angles C4'-P-C4' energy: -75.036
flat angles P-C4'-P energy: -59.774
tors. eta vs tors. theta energy: -117.521
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1231.613158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.613158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.603444 (E_RNA)
where:
Base-Base interactions energy: -868.943
where: short stacking energy: -356.230
Base-Backbone interact. energy: -0.190
local terms energy: -365.470362
where:
bonds (distance) C4'-P energy: -55.436
bonds (distance) P-C4' energy: -67.558
flat angles C4'-P-C4' energy: -79.877
flat angles P-C4'-P energy: -59.481
tors. eta vs tors. theta energy: -103.119
Dist. restrs. and SS energy: 2.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1203.471335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.471335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.746632 (E_RNA)
where:
Base-Base interactions energy: -848.449
where: short stacking energy: -353.392
Base-Backbone interact. energy: -0.221
local terms energy: -357.809413
where:
bonds (distance) C4'-P energy: -64.369
bonds (distance) P-C4' energy: -65.515
flat angles C4'-P-C4' energy: -75.090
flat angles P-C4'-P energy: -47.817
tors. eta vs tors. theta energy: -105.019
Dist. restrs. and SS energy: 2.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1152.556847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.556847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.990229 (E_RNA)
where:
Base-Base interactions energy: -811.834
where: short stacking energy: -331.801
Base-Backbone interact. energy: -0.795
local terms energy: -342.362108
where:
bonds (distance) C4'-P energy: -55.616
bonds (distance) P-C4' energy: -65.320
flat angles C4'-P-C4' energy: -75.198
flat angles P-C4'-P energy: -46.570
tors. eta vs tors. theta energy: -99.658
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: 6, replica: 1
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -1139.070974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.070974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.802171 (E_RNA)
where:
Base-Base interactions energy: -812.319
where: short stacking energy: -313.534
Base-Backbone interact. energy: -0.637
local terms energy: -328.845816
where:
bonds (distance) C4'-P energy: -58.006
bonds (distance) P-C4' energy: -61.759
flat angles C4'-P-C4' energy: -64.400
flat angles P-C4'-P energy: -48.873
tors. eta vs tors. theta energy: -95.808
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -1100.307787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.307787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.157361 (E_RNA)
where:
Base-Base interactions energy: -762.774
where: short stacking energy: -300.747
Base-Backbone interact. energy: -0.659
local terms energy: -348.724859
where:
bonds (distance) C4'-P energy: -71.598
bonds (distance) P-C4' energy: -59.082
flat angles C4'-P-C4' energy: -73.099
flat angles P-C4'-P energy: -56.835
tors. eta vs tors. theta energy: -88.111
Dist. restrs. and SS energy: 11.850 (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: 10
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -1037.464348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.464348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.371143 (E_RNA)
where:
Base-Base interactions energy: -731.951
where: short stacking energy: -292.588
Base-Backbone interact. energy: 1.615
local terms energy: -317.034916
where:
bonds (distance) C4'-P energy: -62.931
bonds (distance) P-C4' energy: -54.952
flat angles C4'-P-C4' energy: -69.940
flat angles P-C4'-P energy: -45.136
tors. eta vs tors. theta energy: -84.075
Dist. restrs. and SS energy: 9.907 (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: 4
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -1040.640159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.640159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.768046 (E_RNA)
where:
Base-Base interactions energy: -734.488
where: short stacking energy: -286.111
Base-Backbone interact. energy: 0.586
local terms energy: -308.865801
where:
bonds (distance) C4'-P energy: -59.910
bonds (distance) P-C4' energy: -55.174
flat angles C4'-P-C4' energy: -72.152
flat angles P-C4'-P energy: -31.625
tors. eta vs tors. theta energy: -90.005
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -969.797431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.797431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.232861 (E_RNA)
where:
Base-Base interactions energy: -699.462
where: short stacking energy: -266.830
Base-Backbone interact. energy: -1.373
local terms energy: -273.397418
where:
bonds (distance) C4'-P energy: -42.346
bonds (distance) P-C4' energy: -56.109
flat angles C4'-P-C4' energy: -61.555
flat angles P-C4'-P energy: -37.024
tors. eta vs tors. theta energy: -76.364
Dist. restrs. and SS energy: 4.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1309.639758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.639758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.696976 (E_RNA)
where:
Base-Base interactions energy: -933.231
where: short stacking energy: -375.722
Base-Backbone interact. energy: -1.851
local terms energy: -376.614937
where:
bonds (distance) C4'-P energy: -69.247
bonds (distance) P-C4' energy: -60.180
flat angles C4'-P-C4' energy: -79.879
flat angles P-C4'-P energy: -54.143
tors. eta vs tors. theta energy: -113.166
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1267.023821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.023821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.339841 (E_RNA)
where:
Base-Base interactions energy: -870.752
where: short stacking energy: -368.380
Base-Backbone interact. energy: -0.576
local terms energy: -397.012176
where:
bonds (distance) C4'-P energy: -72.159
bonds (distance) P-C4' energy: -71.535
flat angles C4'-P-C4' energy: -84.350
flat angles P-C4'-P energy: -51.754
tors. eta vs tors. theta energy: -117.213
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1221.767013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.767013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.168642 (E_RNA)
where:
Base-Base interactions energy: -858.412
where: short stacking energy: -357.359
Base-Backbone interact. energy: -1.067
local terms energy: -364.709821
where:
bonds (distance) C4'-P energy: -67.596
bonds (distance) P-C4' energy: -65.544
flat angles C4'-P-C4' energy: -79.568
flat angles P-C4'-P energy: -48.513
tors. eta vs tors. theta energy: -103.489
Dist. restrs. and SS energy: 2.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -1202.978581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.978581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.773133 (E_RNA)
where:
Base-Base interactions energy: -849.598
where: short stacking energy: -339.908
Base-Backbone interact. energy: -0.528
local terms energy: -354.646926
where:
bonds (distance) C4'-P energy: -72.821
bonds (distance) P-C4' energy: -59.806
flat angles C4'-P-C4' energy: -64.201
flat angles P-C4'-P energy: -56.955
tors. eta vs tors. theta energy: -100.864
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -1154.075496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.075496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.456286 (E_RNA)
where:
Base-Base interactions energy: -837.328
where: short stacking energy: -346.788
Base-Backbone interact. energy: -1.213
local terms energy: -316.914669
where:
bonds (distance) C4'-P energy: -53.764
bonds (distance) P-C4' energy: -50.447
flat angles C4'-P-C4' energy: -69.265
flat angles P-C4'-P energy: -47.344
tors. eta vs tors. theta energy: -96.094
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -1178.212182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.212182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.415979 (E_RNA)
where:
Base-Base interactions energy: -819.864
where: short stacking energy: -320.446
Base-Backbone interact. energy: 0.398
local terms energy: -360.950585
where:
bonds (distance) C4'-P energy: -68.292
bonds (distance) P-C4' energy: -68.613
flat angles C4'-P-C4' energy: -74.600
flat angles P-C4'-P energy: -45.121
tors. eta vs tors. theta energy: -104.325
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: 7, replica: 6
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -1119.224397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.224397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.591261 (E_RNA)
where:
Base-Base interactions energy: -801.646
where: short stacking energy: -307.872
Base-Backbone interact. energy: -1.793
local terms energy: -324.152745
where:
bonds (distance) C4'-P energy: -65.172
bonds (distance) P-C4' energy: -64.262
flat angles C4'-P-C4' energy: -64.758
flat angles P-C4'-P energy: -42.429
tors. eta vs tors. theta energy: -87.532
Dist. restrs. and SS energy: 8.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -1057.227513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.227513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.040082 (E_RNA)
where:
Base-Base interactions energy: -772.727
where: short stacking energy: -319.307
Base-Backbone interact. energy: 0.567
local terms energy: -288.880221
where:
bonds (distance) C4'-P energy: -47.789
bonds (distance) P-C4' energy: -60.948
flat angles C4'-P-C4' energy: -62.258
flat angles P-C4'-P energy: -40.641
tors. eta vs tors. theta energy: -77.244
Dist. restrs. and SS energy: 3.813 (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: 4
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -1030.927634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.927634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.018904 (E_RNA)
where:
Base-Base interactions energy: -770.904
where: short stacking energy: -299.558
Base-Backbone interact. energy: -0.029
local terms energy: -263.086251
where:
bonds (distance) C4'-P energy: -32.053
bonds (distance) P-C4' energy: -52.661
flat angles C4'-P-C4' energy: -65.228
flat angles P-C4'-P energy: -32.587
tors. eta vs tors. theta energy: -80.557
Dist. restrs. and SS energy: 3.091 (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: 8
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -982.058702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.058702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.388827 (E_RNA)
where:
Base-Base interactions energy: -689.037
where: short stacking energy: -273.312
Base-Backbone interact. energy: 0.070
local terms energy: -296.421693
where:
bonds (distance) C4'-P energy: -60.124
bonds (distance) P-C4' energy: -49.587
flat angles C4'-P-C4' energy: -62.057
flat angles P-C4'-P energy: -40.148
tors. eta vs tors. theta energy: -84.506
Dist. restrs. and SS energy: 3.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1315.972867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.972867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.540439 (E_RNA)
where:
Base-Base interactions energy: -916.165
where: short stacking energy: -380.860
Base-Backbone interact. energy: -1.837
local terms energy: -400.538599
where:
bonds (distance) C4'-P energy: -73.404
bonds (distance) P-C4' energy: -73.669
flat angles C4'-P-C4' energy: -83.857
flat angles P-C4'-P energy: -54.729
tors. eta vs tors. theta energy: -114.880
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: 2, replica: 5
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1261.972646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.972646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.982007 (E_RNA)
where:
Base-Base interactions energy: -892.658
where: short stacking energy: -372.986
Base-Backbone interact. energy: -1.143
local terms energy: -370.181061
where:
bonds (distance) C4'-P energy: -63.167
bonds (distance) P-C4' energy: -64.938
flat angles C4'-P-C4' energy: -77.750
flat angles P-C4'-P energy: -56.260
tors. eta vs tors. theta energy: -108.066
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1221.734888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.734888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.547986 (E_RNA)
where:
Base-Base interactions energy: -856.459
where: short stacking energy: -357.578
Base-Backbone interact. energy: 0.417
local terms energy: -367.506106
where:
bonds (distance) C4'-P energy: -62.447
bonds (distance) P-C4' energy: -63.352
flat angles C4'-P-C4' energy: -79.620
flat angles P-C4'-P energy: -60.196
tors. eta vs tors. theta energy: -101.891
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -1192.089647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.089647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.467372 (E_RNA)
where:
Base-Base interactions energy: -846.534
where: short stacking energy: -365.357
Base-Backbone interact. energy: -0.857
local terms energy: -347.075980
where:
bonds (distance) C4'-P energy: -53.331
bonds (distance) P-C4' energy: -65.819
flat angles C4'-P-C4' energy: -72.343
flat angles P-C4'-P energy: -47.713
tors. eta vs tors. theta energy: -107.870
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: 5, replica: 9
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -1175.017899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.017899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.434499 (E_RNA)
where:
Base-Base interactions energy: -848.353
where: short stacking energy: -360.374
Base-Backbone interact. energy: 0.254
local terms energy: -328.334918
where:
bonds (distance) C4'-P energy: -54.342
bonds (distance) P-C4' energy: -53.004
flat angles C4'-P-C4' energy: -70.176
flat angles P-C4'-P energy: -48.144
tors. eta vs tors. theta energy: -102.669
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: 6, replica: 1
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -1143.431164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.431164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.154440 (E_RNA)
where:
Base-Base interactions energy: -821.860
where: short stacking energy: -328.142
Base-Backbone interact. energy: -3.840
local terms energy: -319.454974
where:
bonds (distance) C4'-P energy: -47.375
bonds (distance) P-C4' energy: -57.373
flat angles C4'-P-C4' energy: -71.294
flat angles P-C4'-P energy: -46.078
tors. eta vs tors. theta energy: -97.335
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: 7, replica: 6
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -1114.036015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.036015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.918197 (E_RNA)
where:
Base-Base interactions energy: -796.363
where: short stacking energy: -321.260
Base-Backbone interact. energy: -1.491
local terms energy: -321.064830
where:
bonds (distance) C4'-P energy: -59.162
bonds (distance) P-C4' energy: -53.313
flat angles C4'-P-C4' energy: -67.308
flat angles P-C4'-P energy: -45.849
tors. eta vs tors. theta energy: -95.433
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: 8, replica: 4
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -1055.812734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.812734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.190967 (E_RNA)
where:
Base-Base interactions energy: -765.045
where: short stacking energy: -309.225
Base-Backbone interact. energy: -0.647
local terms energy: -293.504579
where:
bonds (distance) C4'-P energy: -53.463
bonds (distance) P-C4' energy: -55.564
flat angles C4'-P-C4' energy: -61.041
flat angles P-C4'-P energy: -41.838
tors. eta vs tors. theta energy: -81.600
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -1020.334368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.334368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.218495 (E_RNA)
where:
Base-Base interactions energy: -742.618
where: short stacking energy: -281.053
Base-Backbone interact. energy: -0.547
local terms energy: -280.054303
where:
bonds (distance) C4'-P energy: -53.979
bonds (distance) P-C4' energy: -55.410
flat angles C4'-P-C4' energy: -54.874
flat angles P-C4'-P energy: -40.896
tors. eta vs tors. theta energy: -74.896
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: 10, replica: 8
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -984.142425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.142425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.212069 (E_RNA)
where:
Base-Base interactions energy: -712.095
where: short stacking energy: -277.917
Base-Backbone interact. energy: -1.179
local terms energy: -272.938776
where:
bonds (distance) C4'-P energy: -48.222
bonds (distance) P-C4' energy: -42.729
flat angles C4'-P-C4' energy: -61.561
flat angles P-C4'-P energy: -35.347
tors. eta vs tors. theta energy: -85.079
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1304.154580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.154580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.264595 (E_RNA)
where:
Base-Base interactions energy: -943.918
where: short stacking energy: -389.602
Base-Backbone interact. energy: -2.367
local terms energy: -359.978766
where:
bonds (distance) C4'-P energy: -58.159
bonds (distance) P-C4' energy: -63.644
flat angles C4'-P-C4' energy: -74.468
flat angles P-C4'-P energy: -48.924
tors. eta vs tors. theta energy: -114.783
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1272.026739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.026739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.665761 (E_RNA)
where:
Base-Base interactions energy: -892.633
where: short stacking energy: -370.832
Base-Backbone interact. energy: -0.687
local terms energy: -380.345324
where:
bonds (distance) C4'-P energy: -69.277
bonds (distance) P-C4' energy: -63.658
flat angles C4'-P-C4' energy: -81.121
flat angles P-C4'-P energy: -54.494
tors. eta vs tors. theta energy: -111.796
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1217.278697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.278697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.522464 (E_RNA)
where:
Base-Base interactions energy: -865.319
where: short stacking energy: -366.596
Base-Backbone interact. energy: -0.177
local terms energy: -353.025884
where:
bonds (distance) C4'-P energy: -72.255
bonds (distance) P-C4' energy: -53.465
flat angles C4'-P-C4' energy: -71.478
flat angles P-C4'-P energy: -49.695
tors. eta vs tors. theta energy: -106.133
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: 4, replica: 2
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -1184.588351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.588351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.779777 (E_RNA)
where:
Base-Base interactions energy: -849.334
where: short stacking energy: -361.618
Base-Backbone interact. energy: -0.399
local terms energy: -338.046992
where:
bonds (distance) C4'-P energy: -49.731
bonds (distance) P-C4' energy: -56.326
flat angles C4'-P-C4' energy: -79.151
flat angles P-C4'-P energy: -46.073
tors. eta vs tors. theta energy: -106.766
Dist. restrs. and SS energy: 3.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -1168.517490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.517490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.810281 (E_RNA)
where:
Base-Base interactions energy: -842.437
where: short stacking energy: -332.299
Base-Backbone interact. energy: -0.695
local terms energy: -327.678559
where:
bonds (distance) C4'-P energy: -52.630
bonds (distance) P-C4' energy: -60.591
flat angles C4'-P-C4' energy: -69.579
flat angles P-C4'-P energy: -52.822
tors. eta vs tors. theta energy: -92.057
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: 6, replica: 1
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -1147.714195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.714195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.798829 (E_RNA)
where:
Base-Base interactions energy: -827.940
where: short stacking energy: -353.205
Base-Backbone interact. energy: -2.395
local terms energy: -319.464466
where:
bonds (distance) C4'-P energy: -54.206
bonds (distance) P-C4' energy: -58.275
flat angles C4'-P-C4' energy: -68.034
flat angles P-C4'-P energy: -42.156
tors. eta vs tors. theta energy: -96.794
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -1103.109703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.109703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.359710 (E_RNA)
where:
Base-Base interactions energy: -804.578
where: short stacking energy: -316.055
Base-Backbone interact. energy: -3.262
local terms energy: -305.519371
where:
bonds (distance) C4'-P energy: -61.612
bonds (distance) P-C4' energy: -53.692
flat angles C4'-P-C4' energy: -70.651
flat angles P-C4'-P energy: -34.429
tors. eta vs tors. theta energy: -85.136
Dist. restrs. and SS energy: 10.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -1110.864982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.864982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.484891 (E_RNA)
where:
Base-Base interactions energy: -787.236
where: short stacking energy: -322.294
Base-Backbone interact. energy: -1.425
local terms energy: -323.824522
where:
bonds (distance) C4'-P energy: -49.439
bonds (distance) P-C4' energy: -70.254
flat angles C4'-P-C4' energy: -65.143
flat angles P-C4'-P energy: -40.587
tors. eta vs tors. theta energy: -98.402
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: 9, replica: 8
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -994.662790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.662790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.473361 (E_RNA)
where:
Base-Base interactions energy: -718.521
where: short stacking energy: -290.682
Base-Backbone interact. energy: 2.118
local terms energy: -286.070773
where:
bonds (distance) C4'-P energy: -51.434
bonds (distance) P-C4' energy: -54.828
flat angles C4'-P-C4' energy: -63.381
flat angles P-C4'-P energy: -41.094
tors. eta vs tors. theta energy: -75.334
Dist. restrs. and SS energy: 7.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -968.201670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.201670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.050739 (E_RNA)
where:
Base-Base interactions energy: -721.746
where: short stacking energy: -275.163
Base-Backbone interact. energy: 5.044
local terms energy: -260.348903
where:
bonds (distance) C4'-P energy: -41.533
bonds (distance) P-C4' energy: -44.717
flat angles C4'-P-C4' energy: -56.395
flat angles P-C4'-P energy: -44.605
tors. eta vs tors. theta energy: -73.099
Dist. restrs. and SS energy: 8.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1308.091197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.091197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.112625 (E_RNA)
where:
Base-Base interactions energy: -937.497
where: short stacking energy: -375.378
Base-Backbone interact. energy: 0.405
local terms energy: -373.020986
where:
bonds (distance) C4'-P energy: -70.392
bonds (distance) P-C4' energy: -64.137
flat angles C4'-P-C4' energy: -75.157
flat angles P-C4'-P energy: -51.982
tors. eta vs tors. theta energy: -111.352
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: 2, replica: 3
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1249.273347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.273347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.754806 (E_RNA)
where:
Base-Base interactions energy: -887.655
where: short stacking energy: -368.022
Base-Backbone interact. energy: -1.351
local terms energy: -362.748841
where:
bonds (distance) C4'-P energy: -61.372
bonds (distance) P-C4' energy: -69.863
flat angles C4'-P-C4' energy: -76.630
flat angles P-C4'-P energy: -50.476
tors. eta vs tors. theta energy: -104.406
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1252.416908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.416908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.587680 (E_RNA)
where:
Base-Base interactions energy: -901.768
where: short stacking energy: -373.197
Base-Backbone interact. energy: -0.700
local terms energy: -352.119989
where:
bonds (distance) C4'-P energy: -59.334
bonds (distance) P-C4' energy: -62.819
flat angles C4'-P-C4' energy: -72.195
flat angles P-C4'-P energy: -51.332
tors. eta vs tors. theta energy: -106.439
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: 4, replica: 2
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -1200.482412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.482412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.693131 (E_RNA)
where:
Base-Base interactions energy: -859.775
where: short stacking energy: -363.077
Base-Backbone interact. energy: -0.336
local terms energy: -343.581608
where:
bonds (distance) C4'-P energy: -65.281
bonds (distance) P-C4' energy: -62.512
flat angles C4'-P-C4' energy: -66.086
flat angles P-C4'-P energy: -44.463
tors. eta vs tors. theta energy: -105.240
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: 5, replica: 9
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -1164.970702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.970702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.367327 (E_RNA)
where:
Base-Base interactions energy: -836.036
where: short stacking energy: -340.477
Base-Backbone interact. energy: -1.021
local terms energy: -330.310606
where:
bonds (distance) C4'-P energy: -59.041
bonds (distance) P-C4' energy: -58.862
flat angles C4'-P-C4' energy: -66.120
flat angles P-C4'-P energy: -51.068
tors. eta vs tors. theta energy: -95.219
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -1114.517989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.517989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.010784 (E_RNA)
where:
Base-Base interactions energy: -821.677
where: short stacking energy: -319.022
Base-Backbone interact. energy: -1.312
local terms energy: -296.022289
where:
bonds (distance) C4'-P energy: -52.711
bonds (distance) P-C4' energy: -43.909
flat angles C4'-P-C4' energy: -61.689
flat angles P-C4'-P energy: -50.115
tors. eta vs tors. theta energy: -87.598
Dist. restrs. and SS energy: 4.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -1124.586212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.586212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.464186 (E_RNA)
where:
Base-Base interactions energy: -794.086
where: short stacking energy: -311.677
Base-Backbone interact. energy: -1.916
local terms energy: -331.729632
where:
bonds (distance) C4'-P energy: -62.286
bonds (distance) P-C4' energy: -57.629
flat angles C4'-P-C4' energy: -75.247
flat angles P-C4'-P energy: -51.322
tors. eta vs tors. theta energy: -85.246
Dist. restrs. and SS energy: 2.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -1090.832669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.832669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.767506 (E_RNA)
where:
Base-Base interactions energy: -777.473
where: short stacking energy: -303.727
Base-Backbone interact. energy: -1.191
local terms energy: -316.611821
where:
bonds (distance) C4'-P energy: -45.694
bonds (distance) P-C4' energy: -62.479
flat angles C4'-P-C4' energy: -67.899
flat angles P-C4'-P energy: -47.502
tors. eta vs tors. theta energy: -93.037
Dist. restrs. and SS energy: 2.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -1026.379810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.379810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.852720 (E_RNA)
where:
Base-Base interactions energy: -718.326
where: short stacking energy: -283.639
Base-Backbone interact. energy: -0.310
local terms energy: -312.215813
where:
bonds (distance) C4'-P energy: -59.832
bonds (distance) P-C4' energy: -55.648
flat angles C4'-P-C4' energy: -66.192
flat angles P-C4'-P energy: -49.024
tors. eta vs tors. theta energy: -81.520
Dist. restrs. and SS energy: 4.473 (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: 10
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -985.125537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.125537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.318218 (E_RNA)
where:
Base-Base interactions energy: -703.956
where: short stacking energy: -275.332
Base-Backbone interact. energy: 1.441
local terms energy: -293.803121
where:
bonds (distance) C4'-P energy: -53.377
bonds (distance) P-C4' energy: -66.623
flat angles C4'-P-C4' energy: -56.828
flat angles P-C4'-P energy: -45.465
tors. eta vs tors. theta energy: -71.511
Dist. restrs. and SS energy: 11.193 (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: 7
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1292.457458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.457458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.892991 (E_RNA)
where:
Base-Base interactions energy: -917.806
where: short stacking energy: -377.718
Base-Backbone interact. energy: 0.630
local terms energy: -376.717883
where:
bonds (distance) C4'-P energy: -66.360
bonds (distance) P-C4' energy: -66.628
flat angles C4'-P-C4' energy: -77.630
flat angles P-C4'-P energy: -50.750
tors. eta vs tors. theta energy: -115.350
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1227.788364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.788364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.544546 (E_RNA)
where:
Base-Base interactions energy: -860.128
where: short stacking energy: -361.145
Base-Backbone interact. energy: -0.710
local terms energy: -370.095100
where:
bonds (distance) C4'-P energy: -65.752
bonds (distance) P-C4' energy: -67.395
flat angles C4'-P-C4' energy: -78.863
flat angles P-C4'-P energy: -49.100
tors. eta vs tors. theta energy: -108.985
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1233.871503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.871503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.416856 (E_RNA)
where:
Base-Base interactions energy: -865.953
where: short stacking energy: -353.478
Base-Backbone interact. energy: -1.024
local terms energy: -368.439787
where:
bonds (distance) C4'-P energy: -64.087
bonds (distance) P-C4' energy: -70.269
flat angles C4'-P-C4' energy: -71.401
flat angles P-C4'-P energy: -51.919
tors. eta vs tors. theta energy: -110.763
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -1182.932142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.932142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.449735 (E_RNA)
where:
Base-Base interactions energy: -835.223
where: short stacking energy: -332.492
Base-Backbone interact. energy: 0.581
local terms energy: -349.807610
where:
bonds (distance) C4'-P energy: -62.928
bonds (distance) P-C4' energy: -64.204
flat angles C4'-P-C4' energy: -78.052
flat angles P-C4'-P energy: -51.129
tors. eta vs tors. theta energy: -93.494
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -1169.601882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.601882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.731737 (E_RNA)
where:
Base-Base interactions energy: -847.532
where: short stacking energy: -335.528
Base-Backbone interact. energy: -0.085
local terms energy: -324.114538
where:
bonds (distance) C4'-P energy: -51.202
bonds (distance) P-C4' energy: -61.400
flat angles C4'-P-C4' energy: -74.179
flat angles P-C4'-P energy: -42.038
tors. eta vs tors. theta energy: -95.295
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: 6, replica: 6
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -1139.805601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.805601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.758958 (E_RNA)
where:
Base-Base interactions energy: -813.999
where: short stacking energy: -322.262
Base-Backbone interact. energy: -0.383
local terms energy: -329.376850
where:
bonds (distance) C4'-P energy: -64.668
bonds (distance) P-C4' energy: -68.997
flat angles C4'-P-C4' energy: -64.710
flat angles P-C4'-P energy: -42.797
tors. eta vs tors. theta energy: -88.205
Dist. restrs. and SS energy: 3.953 (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: 4
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -1118.168892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.168892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.192565 (E_RNA)
where:
Base-Base interactions energy: -800.631
where: short stacking energy: -323.714
Base-Backbone interact. energy: -0.553
local terms energy: -319.008494
where:
bonds (distance) C4'-P energy: -60.117
bonds (distance) P-C4' energy: -54.583
flat angles C4'-P-C4' energy: -65.413
flat angles P-C4'-P energy: -46.900
tors. eta vs tors. theta energy: -91.995
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: 8, replica: 1
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -1113.886901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.886901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.596895 (E_RNA)
where:
Base-Base interactions energy: -775.043
where: short stacking energy: -303.754
Base-Backbone interact. energy: -0.948
local terms energy: -340.605220
where:
bonds (distance) C4'-P energy: -59.938
bonds (distance) P-C4' energy: -71.322
flat angles C4'-P-C4' energy: -73.331
flat angles P-C4'-P energy: -51.623
tors. eta vs tors. theta energy: -84.391
Dist. restrs. and SS energy: 2.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -1030.010920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.010920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.154898 (E_RNA)
where:
Base-Base interactions energy: -757.018
where: short stacking energy: -293.590
Base-Backbone interact. energy: -2.116
local terms energy: -276.020358
where:
bonds (distance) C4'-P energy: -47.901
bonds (distance) P-C4' energy: -48.382
flat angles C4'-P-C4' energy: -64.799
flat angles P-C4'-P energy: -35.868
tors. eta vs tors. theta energy: -79.070
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: 10
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -984.922622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.922622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.214373 (E_RNA)
where:
Base-Base interactions energy: -719.826
where: short stacking energy: -274.986
Base-Backbone interact. energy: -1.430
local terms energy: -267.958504
where:
bonds (distance) C4'-P energy: -48.205
bonds (distance) P-C4' energy: -43.096
flat angles C4'-P-C4' energy: -65.578
flat angles P-C4'-P energy: -40.049
tors. eta vs tors. theta energy: -71.030
Dist. restrs. and SS energy: 4.292 (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: 7
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1313.175208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.175208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.397280 (E_RNA)
where:
Base-Base interactions energy: -928.656
where: short stacking energy: -368.787
Base-Backbone interact. energy: -0.689
local terms energy: -386.051652
where:
bonds (distance) C4'-P energy: -64.709
bonds (distance) P-C4' energy: -71.222
flat angles C4'-P-C4' energy: -79.420
flat angles P-C4'-P energy: -60.539
tors. eta vs tors. theta energy: -110.161
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1271.242178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.242178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.319674 (E_RNA)
where:
Base-Base interactions energy: -897.542
where: short stacking energy: -375.220
Base-Backbone interact. energy: -2.817
local terms energy: -372.960859
where:
bonds (distance) C4'-P energy: -65.763
bonds (distance) P-C4' energy: -56.026
flat angles C4'-P-C4' energy: -80.954
flat angles P-C4'-P energy: -58.249
tors. eta vs tors. theta energy: -111.969
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -1221.290499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.290499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.681694 (E_RNA)
where:
Base-Base interactions energy: -870.231
where: short stacking energy: -383.559
Base-Backbone interact. energy: 0.387
local terms energy: -353.837669
where:
bonds (distance) C4'-P energy: -52.065
bonds (distance) P-C4' energy: -66.834
flat angles C4'-P-C4' energy: -82.820
flat angles P-C4'-P energy: -47.364
tors. eta vs tors. theta energy: -104.755
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1211.748264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.748264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.426754 (E_RNA)
where:
Base-Base interactions energy: -852.455
where: short stacking energy: -351.086
Base-Backbone interact. energy: -3.086
local terms energy: -357.886433
where:
bonds (distance) C4'-P energy: -71.636
bonds (distance) P-C4' energy: -62.435
flat angles C4'-P-C4' energy: -67.809
flat angles P-C4'-P energy: -61.531
tors. eta vs tors. theta energy: -94.476
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -1149.448916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.448916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.883157 (E_RNA)
where:
Base-Base interactions energy: -816.163
where: short stacking energy: -334.863
Base-Backbone interact. energy: -1.158
local terms energy: -334.562917
where:
bonds (distance) C4'-P energy: -60.590
bonds (distance) P-C4' energy: -62.698
flat angles C4'-P-C4' energy: -75.248
flat angles P-C4'-P energy: -42.830
tors. eta vs tors. theta energy: -93.197
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: 6, replica: 6
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -1119.926282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.926282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.650698 (E_RNA)
where:
Base-Base interactions energy: -797.629
where: short stacking energy: -322.517
Base-Backbone interact. energy: -1.124
local terms energy: -336.897728
where:
bonds (distance) C4'-P energy: -58.792
bonds (distance) P-C4' energy: -66.367
flat angles C4'-P-C4' energy: -69.542
flat angles P-C4'-P energy: -48.544
tors. eta vs tors. theta energy: -93.653
Dist. restrs. and SS energy: 15.724 (S_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: 91
Temperature: 1.200000
Total energy: -1115.638757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.638757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.652913 (E_RNA)
where:
Base-Base interactions energy: -809.012
where: short stacking energy: -310.521
Base-Backbone interact. energy: -1.149
local terms energy: -307.491972
where:
bonds (distance) C4'-P energy: -53.114
bonds (distance) P-C4' energy: -57.113
flat angles C4'-P-C4' energy: -65.152
flat angles P-C4'-P energy: -43.479
tors. eta vs tors. theta energy: -88.634
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: 8, replica: 1
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -1124.095290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.095290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.938049 (E_RNA)
where:
Base-Base interactions energy: -800.933
where: short stacking energy: -317.589
Base-Backbone interact. energy: -0.040
local terms energy: -325.964624
where:
bonds (distance) C4'-P energy: -62.749
bonds (distance) P-C4' energy: -46.313
flat angles C4'-P-C4' energy: -67.234
flat angles P-C4'-P energy: -47.662
tors. eta vs tors. theta energy: -102.007
Dist. restrs. and SS energy: 2.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -998.314343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.314343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.817706 (E_RNA)
where:
Base-Base interactions energy: -718.926
where: short stacking energy: -291.638
Base-Backbone interact. energy: -1.413
local terms energy: -286.479054
where:
bonds (distance) C4'-P energy: -53.650
bonds (distance) P-C4' energy: -60.949
flat angles C4'-P-C4' energy: -58.400
flat angles P-C4'-P energy: -35.281
tors. eta vs tors. theta energy: -78.199
Dist. restrs. and SS energy: 8.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -1007.826688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.826688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.814066 (E_RNA)
where:
Base-Base interactions energy: -735.762
where: short stacking energy: -301.170
Base-Backbone interact. energy: 1.347
local terms energy: -278.398596
where:
bonds (distance) C4'-P energy: -56.629
bonds (distance) P-C4' energy: -38.095
flat angles C4'-P-C4' energy: -71.986
flat angles P-C4'-P energy: -27.410
tors. eta vs tors. theta energy: -84.278
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1325.509828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.509828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.096997 (E_RNA)
where:
Base-Base interactions energy: -938.390
where: short stacking energy: -389.700
Base-Backbone interact. energy: -1.816
local terms energy: -387.392814
where:
bonds (distance) C4'-P energy: -66.012
bonds (distance) P-C4' energy: -66.566
flat angles C4'-P-C4' energy: -80.278
flat angles P-C4'-P energy: -58.130
tors. eta vs tors. theta energy: -116.406
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1263.971187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.971187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.913781 (E_RNA)
where:
Base-Base interactions energy: -891.870
where: short stacking energy: -368.117
Base-Backbone interact. energy: -2.744
local terms energy: -371.299730
where:
bonds (distance) C4'-P energy: -63.809
bonds (distance) P-C4' energy: -69.084
flat angles C4'-P-C4' energy: -73.324
flat angles P-C4'-P energy: -53.518
tors. eta vs tors. theta energy: -111.564
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: 3, replica: 3
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -1215.753198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.753198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.766342 (E_RNA)
where:
Base-Base interactions energy: -841.983
where: short stacking energy: -364.998
Base-Backbone interact. energy: -0.837
local terms energy: -375.946125
where:
bonds (distance) C4'-P energy: -64.565
bonds (distance) P-C4' energy: -66.154
flat angles C4'-P-C4' energy: -79.744
flat angles P-C4'-P energy: -58.998
tors. eta vs tors. theta energy: -106.486
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: 4, replica: 9
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -1194.008753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.008753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.742459 (E_RNA)
where:
Base-Base interactions energy: -857.273
where: short stacking energy: -348.435
Base-Backbone interact. energy: 1.537
local terms energy: -340.005957
where:
bonds (distance) C4'-P energy: -49.901
bonds (distance) P-C4' energy: -63.944
flat angles C4'-P-C4' energy: -70.753
flat angles P-C4'-P energy: -48.476
tors. eta vs tors. theta energy: -106.933
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: 5, replica: 2
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1155.035232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.035232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.807208 (E_RNA)
where:
Base-Base interactions energy: -840.556
where: short stacking energy: -351.075
Base-Backbone interact. energy: -0.726
local terms energy: -316.525306
where:
bonds (distance) C4'-P energy: -53.455
bonds (distance) P-C4' energy: -51.062
flat angles C4'-P-C4' energy: -73.287
flat angles P-C4'-P energy: -44.186
tors. eta vs tors. theta energy: -94.535
Dist. restrs. and SS energy: 2.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -1138.710544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.710544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.455477 (E_RNA)
where:
Base-Base interactions energy: -800.254
where: short stacking energy: -326.922
Base-Backbone interact. energy: -0.820
local terms energy: -348.381830
where:
bonds (distance) C4'-P energy: -61.107
bonds (distance) P-C4' energy: -61.527
flat angles C4'-P-C4' energy: -81.490
flat angles P-C4'-P energy: -50.556
tors. eta vs tors. theta energy: -93.701
Dist. restrs. and SS energy: 10.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -1097.192441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.192441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.864816 (E_RNA)
where:
Base-Base interactions energy: -789.952
where: short stacking energy: -312.392
Base-Backbone interact. energy: 0.089
local terms energy: -310.001822
where:
bonds (distance) C4'-P energy: -57.169
bonds (distance) P-C4' energy: -51.285
flat angles C4'-P-C4' energy: -67.327
flat angles P-C4'-P energy: -46.000
tors. eta vs tors. theta energy: -88.221
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -1105.217057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.217057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.979583 (E_RNA)
where:
Base-Base interactions energy: -779.418
where: short stacking energy: -306.766
Base-Backbone interact. energy: -0.589
local terms energy: -326.972042
where:
bonds (distance) C4'-P energy: -64.058
bonds (distance) P-C4' energy: -72.697
flat angles C4'-P-C4' energy: -59.036
flat angles P-C4'-P energy: -46.806
tors. eta vs tors. theta energy: -84.376
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -1004.937813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.937813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.525843 (E_RNA)
where:
Base-Base interactions energy: -727.405
where: short stacking energy: -286.880
Base-Backbone interact. energy: -0.808
local terms energy: -282.303832
where:
bonds (distance) C4'-P energy: -47.925
bonds (distance) P-C4' energy: -47.430
flat angles C4'-P-C4' energy: -56.968
flat angles P-C4'-P energy: -49.354
tors. eta vs tors. theta energy: -80.627
Dist. restrs. and SS energy: 4.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -982.983303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.983303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.076167 (E_RNA)
where:
Base-Base interactions energy: -713.693
where: short stacking energy: -293.767
Base-Backbone interact. energy: 2.795
local terms energy: -280.178784
where:
bonds (distance) C4'-P energy: -43.489
bonds (distance) P-C4' energy: -64.846
flat angles C4'-P-C4' energy: -60.609
flat angles P-C4'-P energy: -31.723
tors. eta vs tors. theta energy: -79.512
Dist. restrs. and SS energy: 8.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1322.914633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.914633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.016571 (E_RNA)
where:
Base-Base interactions energy: -949.095
where: short stacking energy: -374.333
Base-Backbone interact. energy: -0.316
local terms energy: -374.606178
where:
bonds (distance) C4'-P energy: -65.838
bonds (distance) P-C4' energy: -69.286
flat angles C4'-P-C4' energy: -76.744
flat angles P-C4'-P energy: -54.975
tors. eta vs tors. theta energy: -107.763
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: 2, replica: 5
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1259.914746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.914746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.805297 (E_RNA)
where:
Base-Base interactions energy: -887.670
where: short stacking energy: -378.515
Base-Backbone interact. energy: -1.641
local terms energy: -372.494694
where:
bonds (distance) C4'-P energy: -60.942
bonds (distance) P-C4' energy: -70.723
flat angles C4'-P-C4' energy: -77.659
flat angles P-C4'-P energy: -53.243
tors. eta vs tors. theta energy: -109.928
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1203.769264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.769264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.684351 (E_RNA)
where:
Base-Base interactions energy: -859.329
where: short stacking energy: -357.666
Base-Backbone interact. energy: -0.030
local terms energy: -345.325507
where:
bonds (distance) C4'-P energy: -61.610
bonds (distance) P-C4' energy: -60.129
flat angles C4'-P-C4' energy: -68.537
flat angles P-C4'-P energy: -51.609
tors. eta vs tors. theta energy: -103.441
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: 4, replica: 9
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -1193.842008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.842008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.492019 (E_RNA)
where:
Base-Base interactions energy: -844.927
where: short stacking energy: -339.623
Base-Backbone interact. energy: -0.553
local terms energy: -350.011773
where:
bonds (distance) C4'-P energy: -72.585
bonds (distance) P-C4' energy: -66.926
flat angles C4'-P-C4' energy: -65.968
flat angles P-C4'-P energy: -42.301
tors. eta vs tors. theta energy: -102.230
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -1125.099317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.099317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.609467 (E_RNA)
where:
Base-Base interactions energy: -805.516
where: short stacking energy: -320.863
Base-Backbone interact. energy: -2.263
local terms energy: -322.830473
where:
bonds (distance) C4'-P energy: -59.596
bonds (distance) P-C4' energy: -61.059
flat angles C4'-P-C4' energy: -66.688
flat angles P-C4'-P energy: -49.005
tors. eta vs tors. theta energy: -86.483
Dist. restrs. and SS energy: 5.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -1151.902130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.902130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.346354 (E_RNA)
where:
Base-Base interactions energy: -830.410
where: short stacking energy: -333.852
Base-Backbone interact. energy: -1.118
local terms energy: -322.818322
where:
bonds (distance) C4'-P energy: -46.697
bonds (distance) P-C4' energy: -57.995
flat angles C4'-P-C4' energy: -65.586
flat angles P-C4'-P energy: -53.173
tors. eta vs tors. theta energy: -99.367
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: 7, replica: 6
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -1112.649887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.649887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.284362 (E_RNA)
where:
Base-Base interactions energy: -805.618
where: short stacking energy: -319.951
Base-Backbone interact. energy: -1.189
local terms energy: -313.478023
where:
bonds (distance) C4'-P energy: -47.207
bonds (distance) P-C4' energy: -66.717
flat angles C4'-P-C4' energy: -61.376
flat angles P-C4'-P energy: -34.500
tors. eta vs tors. theta energy: -103.679
Dist. restrs. and SS energy: 7.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -1084.255207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.255207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.542866 (E_RNA)
where:
Base-Base interactions energy: -777.663
where: short stacking energy: -302.291
Base-Backbone interact. energy: 2.070
local terms energy: -314.809087
where:
bonds (distance) C4'-P energy: -60.924
bonds (distance) P-C4' energy: -59.067
flat angles C4'-P-C4' energy: -56.354
flat angles P-C4'-P energy: -39.043
tors. eta vs tors. theta energy: -99.421
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.860 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -1013.512738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.512738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.967457 (E_RNA)
where:
Base-Base interactions energy: -735.441
where: short stacking energy: -288.419
Base-Backbone interact. energy: -0.850
local terms energy: -279.675724
where:
bonds (distance) C4'-P energy: -60.458
bonds (distance) P-C4' energy: -44.600
flat angles C4'-P-C4' energy: -65.285
flat angles P-C4'-P energy: -36.901
tors. eta vs tors. theta energy: -72.432
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: 8
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -975.328959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.328959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.156278 (E_RNA)
where:
Base-Base interactions energy: -691.205
where: short stacking energy: -273.364
Base-Backbone interact. energy: -3.528
local terms energy: -287.423288
where:
bonds (distance) C4'-P energy: -53.658
bonds (distance) P-C4' energy: -56.989
flat angles C4'-P-C4' energy: -67.985
flat angles P-C4'-P energy: -36.309
tors. eta vs tors. theta energy: -72.483
Dist. restrs. and SS energy: 6.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1303.608885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.608885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.366954 (E_RNA)
where:
Base-Base interactions energy: -928.517
where: short stacking energy: -370.232
Base-Backbone interact. energy: 1.546
local terms energy: -378.395862
where:
bonds (distance) C4'-P energy: -63.993
bonds (distance) P-C4' energy: -71.929
flat angles C4'-P-C4' energy: -73.508
flat angles P-C4'-P energy: -55.446
tors. eta vs tors. theta energy: -113.520
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1240.244433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.244433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.899511 (E_RNA)
where:
Base-Base interactions energy: -871.054
where: short stacking energy: -362.026
Base-Backbone interact. energy: -0.699
local terms energy: -371.147158
where:
bonds (distance) C4'-P energy: -64.199
bonds (distance) P-C4' energy: -66.784
flat angles C4'-P-C4' energy: -80.011
flat angles P-C4'-P energy: -54.887
tors. eta vs tors. theta energy: -105.266
Dist. restrs. and SS energy: 2.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1188.788749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.788749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.558161 (E_RNA)
where:
Base-Base interactions energy: -835.808
where: short stacking energy: -351.519
Base-Backbone interact. energy: -1.069
local terms energy: -353.681330
where:
bonds (distance) C4'-P energy: -57.079
bonds (distance) P-C4' energy: -61.804
flat angles C4'-P-C4' energy: -69.655
flat angles P-C4'-P energy: -58.994
tors. eta vs tors. theta energy: -106.150
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -1195.791098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.791098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.532723 (E_RNA)
where:
Base-Base interactions energy: -843.713
where: short stacking energy: -347.474
Base-Backbone interact. energy: -1.318
local terms energy: -352.501093
where:
bonds (distance) C4'-P energy: -55.370
bonds (distance) P-C4' energy: -67.092
flat angles C4'-P-C4' energy: -75.039
flat angles P-C4'-P energy: -50.544
tors. eta vs tors. theta energy: -104.456
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -1185.711626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.711626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.734152 (E_RNA)
where:
Base-Base interactions energy: -844.006
where: short stacking energy: -336.280
Base-Backbone interact. energy: 1.495
local terms energy: -344.222727
where:
bonds (distance) C4'-P energy: -62.607
bonds (distance) P-C4' energy: -60.284
flat angles C4'-P-C4' energy: -76.563
flat angles P-C4'-P energy: -45.478
tors. eta vs tors. theta energy: -99.291
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: 6, replica: 2
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -1115.543143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.543143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.352323 (E_RNA)
where:
Base-Base interactions energy: -791.315
where: short stacking energy: -320.895
Base-Backbone interact. energy: 1.180
local terms energy: -327.216813
where:
bonds (distance) C4'-P energy: -62.279
bonds (distance) P-C4' energy: -55.434
flat angles C4'-P-C4' energy: -71.954
flat angles P-C4'-P energy: -44.078
tors. eta vs tors. theta energy: -93.473
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -1128.795871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.795871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.262510 (E_RNA)
where:
Base-Base interactions energy: -796.510
where: short stacking energy: -322.412
Base-Backbone interact. energy: -2.696
local terms energy: -332.056076
where:
bonds (distance) C4'-P energy: -62.104
bonds (distance) P-C4' energy: -61.570
flat angles C4'-P-C4' energy: -73.834
flat angles P-C4'-P energy: -49.924
tors. eta vs tors. theta energy: -84.624
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: 8, replica: 6
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -1059.658655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.658655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.614738 (E_RNA)
where:
Base-Base interactions energy: -788.298
where: short stacking energy: -303.955
Base-Backbone interact. energy: -1.388
local terms energy: -280.928790
where:
bonds (distance) C4'-P energy: -43.214
bonds (distance) P-C4' energy: -49.876
flat angles C4'-P-C4' energy: -63.626
flat angles P-C4'-P energy: -45.773
tors. eta vs tors. theta energy: -78.439
Dist. restrs. and SS energy: 10.956 (S_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: 94
Temperature: 1.300000
Total energy: -1043.975618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.975618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.153339 (E_RNA)
where:
Base-Base interactions energy: -750.072
where: short stacking energy: -302.429
Base-Backbone interact. energy: 0.174
local terms energy: -301.255254
where:
bonds (distance) C4'-P energy: -48.772
bonds (distance) P-C4' energy: -52.066
flat angles C4'-P-C4' energy: -64.361
flat angles P-C4'-P energy: -45.939
tors. eta vs tors. theta energy: -90.118
Dist. restrs. and SS energy: 7.178 (S_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: 94
Temperature: 1.350000
Total energy: -975.190860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.190860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.432318 (E_RNA)
where:
Base-Base interactions energy: -720.717
where: short stacking energy: -294.783
Base-Backbone interact. energy: -0.002
local terms energy: -258.714178
where:
bonds (distance) C4'-P energy: -47.950
bonds (distance) P-C4' energy: -53.048
flat angles C4'-P-C4' energy: -57.797
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -75.714
Dist. restrs. and SS energy: 4.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1318.289139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.289139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.733460 (E_RNA)
where:
Base-Base interactions energy: -945.168
where: short stacking energy: -379.983
Base-Backbone interact. energy: -2.285
local terms energy: -373.279863
where:
bonds (distance) C4'-P energy: -70.568
bonds (distance) P-C4' energy: -60.514
flat angles C4'-P-C4' energy: -78.337
flat angles P-C4'-P energy: -54.194
tors. eta vs tors. theta energy: -109.667
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: 2, replica: 5
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1253.988344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.988344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.309889 (E_RNA)
where:
Base-Base interactions energy: -878.411
where: short stacking energy: -357.691
Base-Backbone interact. energy: 0.492
local terms energy: -378.390578
where:
bonds (distance) C4'-P energy: -66.294
bonds (distance) P-C4' energy: -67.972
flat angles C4'-P-C4' energy: -78.377
flat angles P-C4'-P energy: -63.000
tors. eta vs tors. theta energy: -102.747
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: 3, replica: 3
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1197.350963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.350963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.870451 (E_RNA)
where:
Base-Base interactions energy: -844.395
where: short stacking energy: -344.344
Base-Backbone interact. energy: -0.282
local terms energy: -354.193331
where:
bonds (distance) C4'-P energy: -55.417
bonds (distance) P-C4' energy: -70.091
flat angles C4'-P-C4' energy: -72.993
flat angles P-C4'-P energy: -59.638
tors. eta vs tors. theta energy: -96.055
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -1219.068770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.068770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.797167 (E_RNA)
where:
Base-Base interactions energy: -858.415
where: short stacking energy: -361.627
Base-Backbone interact. energy: -1.898
local terms energy: -359.483708
where:
bonds (distance) C4'-P energy: -66.957
bonds (distance) P-C4' energy: -63.052
flat angles C4'-P-C4' energy: -73.080
flat angles P-C4'-P energy: -51.481
tors. eta vs tors. theta energy: -104.913
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1174.747147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.747147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.592761 (E_RNA)
where:
Base-Base interactions energy: -828.042
where: short stacking energy: -338.192
Base-Backbone interact. energy: -2.796
local terms energy: -346.754497
where:
bonds (distance) C4'-P energy: -57.349
bonds (distance) P-C4' energy: -68.995
flat angles C4'-P-C4' energy: -65.716
flat angles P-C4'-P energy: -49.180
tors. eta vs tors. theta energy: -105.515
Dist. restrs. and SS energy: 2.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -1134.867954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.867954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.355405 (E_RNA)
where:
Base-Base interactions energy: -793.807
where: short stacking energy: -323.141
Base-Backbone interact. energy: 0.513
local terms energy: -344.061933
where:
bonds (distance) C4'-P energy: -52.471
bonds (distance) P-C4' energy: -58.160
flat angles C4'-P-C4' energy: -81.129
flat angles P-C4'-P energy: -56.064
tors. eta vs tors. theta energy: -96.238
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -1083.171975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.171975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.388598 (E_RNA)
where:
Base-Base interactions energy: -784.313
where: short stacking energy: -305.496
Base-Backbone interact. energy: -0.985
local terms energy: -300.090906
where:
bonds (distance) C4'-P energy: -60.354
bonds (distance) P-C4' energy: -48.524
flat angles C4'-P-C4' energy: -59.379
flat angles P-C4'-P energy: -45.376
tors. eta vs tors. theta energy: -86.457
Dist. restrs. and SS energy: 2.217 (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: 6
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -1055.751280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.751280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.888192 (E_RNA)
where:
Base-Base interactions energy: -771.066
where: short stacking energy: -296.506
Base-Backbone interact. energy: -0.846
local terms energy: -291.975862
where:
bonds (distance) C4'-P energy: -61.270
bonds (distance) P-C4' energy: -44.018
flat angles C4'-P-C4' energy: -60.333
flat angles P-C4'-P energy: -42.668
tors. eta vs tors. theta energy: -83.688
Dist. restrs. and SS energy: 8.137 (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: 10
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -1018.230844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.230844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.226819 (E_RNA)
where:
Base-Base interactions energy: -733.193
where: short stacking energy: -296.762
Base-Backbone interact. energy: -1.870
local terms energy: -288.164218
where:
bonds (distance) C4'-P energy: -47.615
bonds (distance) P-C4' energy: -52.452
flat angles C4'-P-C4' energy: -64.767
flat angles P-C4'-P energy: -41.630
tors. eta vs tors. theta energy: -81.700
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: 10, replica: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -997.976037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.976037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.903968 (E_RNA)
where:
Base-Base interactions energy: -734.547
where: short stacking energy: -288.730
Base-Backbone interact. energy: -0.326
local terms energy: -268.030850
where:
bonds (distance) C4'-P energy: -58.542
bonds (distance) P-C4' energy: -37.978
flat angles C4'-P-C4' energy: -56.178
flat angles P-C4'-P energy: -39.213
tors. eta vs tors. theta energy: -76.121
Dist. restrs. and SS energy: 4.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1307.083667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.083667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.586569 (E_RNA)
where:
Base-Base interactions energy: -933.742
where: short stacking energy: -382.602
Base-Backbone interact. energy: -0.943
local terms energy: -373.901128
where:
bonds (distance) C4'-P energy: -64.838
bonds (distance) P-C4' energy: -67.314
flat angles C4'-P-C4' energy: -81.400
flat angles P-C4'-P energy: -51.884
tors. eta vs tors. theta energy: -108.466
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: 2, replica: 5
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1267.551375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.551375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.244478 (E_RNA)
where:
Base-Base interactions energy: -891.917
where: short stacking energy: -372.863
Base-Backbone interact. energy: -1.184
local terms energy: -376.144120
where:
bonds (distance) C4'-P energy: -63.934
bonds (distance) P-C4' energy: -68.552
flat angles C4'-P-C4' energy: -75.071
flat angles P-C4'-P energy: -54.578
tors. eta vs tors. theta energy: -114.009
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1228.156197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.156197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.185177 (E_RNA)
where:
Base-Base interactions energy: -884.472
where: short stacking energy: -361.991
Base-Backbone interact. energy: -0.832
local terms energy: -344.900152
where:
bonds (distance) C4'-P energy: -61.854
bonds (distance) P-C4' energy: -61.845
flat angles C4'-P-C4' energy: -72.455
flat angles P-C4'-P energy: -43.196
tors. eta vs tors. theta energy: -105.549
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1187.401458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.401458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.972709 (E_RNA)
where:
Base-Base interactions energy: -818.418
where: short stacking energy: -336.845
Base-Backbone interact. energy: -1.059
local terms energy: -370.505238
where:
bonds (distance) C4'-P energy: -56.912
bonds (distance) P-C4' energy: -70.974
flat angles C4'-P-C4' energy: -75.771
flat angles P-C4'-P energy: -62.347
tors. eta vs tors. theta energy: -104.501
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -1176.121436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.121436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.727023 (E_RNA)
where:
Base-Base interactions energy: -836.605
where: short stacking energy: -354.480
Base-Backbone interact. energy: -1.197
local terms energy: -340.925278
where:
bonds (distance) C4'-P energy: -50.994
bonds (distance) P-C4' energy: -61.383
flat angles C4'-P-C4' energy: -72.977
flat angles P-C4'-P energy: -53.520
tors. eta vs tors. theta energy: -102.051
Dist. restrs. and SS energy: 2.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -1173.736853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.736853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.840122 (E_RNA)
where:
Base-Base interactions energy: -832.757
where: short stacking energy: -351.211
Base-Backbone interact. energy: -0.029
local terms energy: -344.630965
where:
bonds (distance) C4'-P energy: -61.699
bonds (distance) P-C4' energy: -62.149
flat angles C4'-P-C4' energy: -71.089
flat angles P-C4'-P energy: -50.754
tors. eta vs tors. theta energy: -98.940
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -1123.205019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.205019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.408358 (E_RNA)
where:
Base-Base interactions energy: -796.091
where: short stacking energy: -325.124
Base-Backbone interact. energy: -0.215
local terms energy: -329.102839
where:
bonds (distance) C4'-P energy: -61.295
bonds (distance) P-C4' energy: -63.747
flat angles C4'-P-C4' energy: -62.912
flat angles P-C4'-P energy: -44.235
tors. eta vs tors. theta energy: -96.914
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -1053.533871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.533871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.121459 (E_RNA)
where:
Base-Base interactions energy: -770.686
where: short stacking energy: -296.245
Base-Backbone interact. energy: -1.332
local terms energy: -288.104195
where:
bonds (distance) C4'-P energy: -44.235
bonds (distance) P-C4' energy: -53.469
flat angles C4'-P-C4' energy: -67.984
flat angles P-C4'-P energy: -36.151
tors. eta vs tors. theta energy: -86.265
Dist. restrs. and SS energy: 6.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -1002.002859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.002859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.566639 (E_RNA)
where:
Base-Base interactions energy: -739.686
where: short stacking energy: -292.860
Base-Backbone interact. energy: -0.488
local terms energy: -265.393408
where:
bonds (distance) C4'-P energy: -35.012
bonds (distance) P-C4' energy: -42.130
flat angles C4'-P-C4' energy: -64.479
flat angles P-C4'-P energy: -45.338
tors. eta vs tors. theta energy: -78.434
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: 96
Temperature: 1.350000
Total energy: -986.752021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.752021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.019279 (E_RNA)
where:
Base-Base interactions energy: -719.325
where: short stacking energy: -288.777
Base-Backbone interact. energy: -1.048
local terms energy: -273.645793
where:
bonds (distance) C4'-P energy: -50.677
bonds (distance) P-C4' energy: -50.248
flat angles C4'-P-C4' energy: -57.212
flat angles P-C4'-P energy: -36.702
tors. eta vs tors. theta energy: -78.807
Dist. restrs. and SS energy: 7.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1323.290286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.290286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.886241 (E_RNA)
where:
Base-Base interactions energy: -955.777
where: short stacking energy: -373.848
Base-Backbone interact. energy: -1.260
local terms energy: -367.849491
where:
bonds (distance) C4'-P energy: -59.807
bonds (distance) P-C4' energy: -60.686
flat angles C4'-P-C4' energy: -78.914
flat angles P-C4'-P energy: -58.064
tors. eta vs tors. theta energy: -110.379
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -1262.032024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.032024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.984001 (E_RNA)
where:
Base-Base interactions energy: -888.563
where: short stacking energy: -371.330
Base-Backbone interact. energy: -0.766
local terms energy: -374.655362
where:
bonds (distance) C4'-P energy: -65.580
bonds (distance) P-C4' energy: -64.908
flat angles C4'-P-C4' energy: -76.362
flat angles P-C4'-P energy: -57.807
tors. eta vs tors. theta energy: -109.999
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1231.711630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.711630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.451765 (E_RNA)
where:
Base-Base interactions energy: -897.212
where: short stacking energy: -360.543
Base-Backbone interact. energy: 0.525
local terms energy: -335.764993
where:
bonds (distance) C4'-P energy: -46.667
bonds (distance) P-C4' energy: -61.162
flat angles C4'-P-C4' energy: -76.805
flat angles P-C4'-P energy: -54.726
tors. eta vs tors. theta energy: -96.405
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -1194.191918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.191918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.514106 (E_RNA)
where:
Base-Base interactions energy: -854.047
where: short stacking energy: -343.716
Base-Backbone interact. energy: -0.519
local terms energy: -341.948065
where:
bonds (distance) C4'-P energy: -58.418
bonds (distance) P-C4' energy: -68.719
flat angles C4'-P-C4' energy: -72.690
flat angles P-C4'-P energy: -46.361
tors. eta vs tors. theta energy: -95.760
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: 5, replica: 3
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -1167.044850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.044850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.972159 (E_RNA)
where:
Base-Base interactions energy: -845.772
where: short stacking energy: -354.859
Base-Backbone interact. energy: -0.332
local terms energy: -321.868132
where:
bonds (distance) C4'-P energy: -61.672
bonds (distance) P-C4' energy: -45.055
flat angles C4'-P-C4' energy: -72.678
flat angles P-C4'-P energy: -42.151
tors. eta vs tors. theta energy: -100.313
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: 4
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -1177.141975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.141975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.291525 (E_RNA)
where:
Base-Base interactions energy: -851.886
where: short stacking energy: -360.861
Base-Backbone interact. energy: -1.112
local terms energy: -327.293442
where:
bonds (distance) C4'-P energy: -61.917
bonds (distance) P-C4' energy: -55.630
flat angles C4'-P-C4' energy: -61.910
flat angles P-C4'-P energy: -42.965
tors. eta vs tors. theta energy: -104.871
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: 7, replica: 2
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -1113.280209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.280209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.828795 (E_RNA)
where:
Base-Base interactions energy: -791.921
where: short stacking energy: -316.285
Base-Backbone interact. energy: -0.666
local terms energy: -323.241818
where:
bonds (distance) C4'-P energy: -49.042
bonds (distance) P-C4' energy: -57.274
flat angles C4'-P-C4' energy: -70.147
flat angles P-C4'-P energy: -54.015
tors. eta vs tors. theta energy: -92.764
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: 8, replica: 10
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -1052.428690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.428690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.744725 (E_RNA)
where:
Base-Base interactions energy: -755.840
where: short stacking energy: -303.317
Base-Backbone interact. energy: -0.887
local terms energy: -300.225283
where:
bonds (distance) C4'-P energy: -56.958
bonds (distance) P-C4' energy: -57.935
flat angles C4'-P-C4' energy: -65.533
flat angles P-C4'-P energy: -44.702
tors. eta vs tors. theta energy: -75.097
Dist. restrs. and SS energy: 4.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -1048.250113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.250113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.058522 (E_RNA)
where:
Base-Base interactions energy: -751.785
where: short stacking energy: -283.319
Base-Backbone interact. energy: 1.257
local terms energy: -307.530778
where:
bonds (distance) C4'-P energy: -53.916
bonds (distance) P-C4' energy: -68.711
flat angles C4'-P-C4' energy: -62.986
flat angles P-C4'-P energy: -41.743
tors. eta vs tors. theta energy: -80.174
Dist. restrs. and SS energy: 9.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -969.982773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.982773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.056433 (E_RNA)
where:
Base-Base interactions energy: -703.288
where: short stacking energy: -275.911
Base-Backbone interact. energy: -0.861
local terms energy: -267.907635
where:
bonds (distance) C4'-P energy: -55.568
bonds (distance) P-C4' energy: -39.525
flat angles C4'-P-C4' energy: -62.747
flat angles P-C4'-P energy: -32.336
tors. eta vs tors. theta energy: -77.733
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1325.644231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.644231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.341115 (E_RNA)
where:
Base-Base interactions energy: -949.305
where: short stacking energy: -389.567
Base-Backbone interact. energy: -1.244
local terms energy: -377.190112
where:
bonds (distance) C4'-P energy: -59.315
bonds (distance) P-C4' energy: -67.928
flat angles C4'-P-C4' energy: -77.938
flat angles P-C4'-P energy: -58.662
tors. eta vs tors. theta energy: -113.347
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1249.923012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.923012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.673669 (E_RNA)
where:
Base-Base interactions energy: -885.886
where: short stacking energy: -380.518
Base-Backbone interact. energy: -1.523
local terms energy: -364.265134
where:
bonds (distance) C4'-P energy: -63.677
bonds (distance) P-C4' energy: -63.549
flat angles C4'-P-C4' energy: -77.990
flat angles P-C4'-P energy: -51.087
tors. eta vs tors. theta energy: -107.963
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: 3, replica: 9
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -1216.625435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.625435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.623049 (E_RNA)
where:
Base-Base interactions energy: -867.010
where: short stacking energy: -352.664
Base-Backbone interact. energy: -1.271
local terms energy: -351.342017
where:
bonds (distance) C4'-P energy: -52.446
bonds (distance) P-C4' energy: -73.594
flat angles C4'-P-C4' energy: -67.252
flat angles P-C4'-P energy: -59.714
tors. eta vs tors. theta energy: -98.336
Dist. restrs. and SS energy: 2.998 (S_DIST_RNA)
chem. 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: -1217.817730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.817730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.613590 (E_RNA)
where:
Base-Base interactions energy: -867.527
where: short stacking energy: -356.371
Base-Backbone interact. energy: -1.272
local terms energy: -349.814886
where:
bonds (distance) C4'-P energy: -64.275
bonds (distance) P-C4' energy: -63.600
flat angles C4'-P-C4' energy: -70.345
flat angles P-C4'-P energy: -48.585
tors. eta vs tors. theta energy: -103.010
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: 5, replica: 3
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1176.484157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.484157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.593225 (E_RNA)
where:
Base-Base interactions energy: -815.775
where: short stacking energy: -333.804
Base-Backbone interact. energy: -3.199
local terms energy: -359.619620
where:
bonds (distance) C4'-P energy: -61.589
bonds (distance) P-C4' energy: -67.464
flat angles C4'-P-C4' energy: -71.356
flat angles P-C4'-P energy: -52.961
tors. eta vs tors. theta energy: -106.249
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: 6, replica: 4
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -1167.299951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.299951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.073646 (E_RNA)
where:
Base-Base interactions energy: -843.363
where: short stacking energy: -343.864
Base-Backbone interact. energy: -0.218
local terms energy: -326.492911
where:
bonds (distance) C4'-P energy: -55.570
bonds (distance) P-C4' energy: -45.057
flat angles C4'-P-C4' energy: -69.642
flat angles P-C4'-P energy: -55.257
tors. eta vs tors. theta energy: -100.967
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -1131.951921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.951921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.112388 (E_RNA)
where:
Base-Base interactions energy: -812.019
where: short stacking energy: -331.074
Base-Backbone interact. energy: -0.057
local terms energy: -322.036628
where:
bonds (distance) C4'-P energy: -57.954
bonds (distance) P-C4' energy: -54.361
flat angles C4'-P-C4' energy: -69.498
flat angles P-C4'-P energy: -37.223
tors. eta vs tors. theta energy: -103.001
Dist. restrs. and SS energy: 2.160 (S_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: 98
Temperature: 1.250000
Total energy: -1042.483330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.483330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.165649 (E_RNA)
where:
Base-Base interactions energy: -745.019
where: short stacking energy: -307.074
Base-Backbone interact. energy: 0.790
local terms energy: -301.973977
where:
bonds (distance) C4'-P energy: -46.638
bonds (distance) P-C4' energy: -66.392
flat angles C4'-P-C4' energy: -67.658
flat angles P-C4'-P energy: -41.641
tors. eta vs tors. theta energy: -79.645
Dist. restrs. and SS energy: 2.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -1028.152259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.152259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.080801 (E_RNA)
where:
Base-Base interactions energy: -732.584
where: short stacking energy: -296.092
Base-Backbone interact. energy: 0.583
local terms energy: -309.079985
where:
bonds (distance) C4'-P energy: -61.736
bonds (distance) P-C4' energy: -59.447
flat angles C4'-P-C4' energy: -67.996
flat angles P-C4'-P energy: -37.183
tors. eta vs tors. theta energy: -82.718
Dist. restrs. and SS energy: 12.929 (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: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -962.907706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.907706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.388557 (E_RNA)
where:
Base-Base interactions energy: -685.357
where: short stacking energy: -274.518
Base-Backbone interact. energy: -1.589
local terms energy: -281.442066
where:
bonds (distance) C4'-P energy: -53.907
bonds (distance) P-C4' energy: -57.153
flat angles C4'-P-C4' energy: -55.645
flat angles P-C4'-P energy: -43.091
tors. eta vs tors. theta energy: -71.646
Dist. restrs. and SS energy: 5.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1311.041467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.041467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.539968 (E_RNA)
where:
Base-Base interactions energy: -942.447
where: short stacking energy: -376.669
Base-Backbone interact. energy: -1.747
local terms energy: -369.345935
where:
bonds (distance) C4'-P energy: -68.027
bonds (distance) P-C4' energy: -69.152
flat angles C4'-P-C4' energy: -68.007
flat angles P-C4'-P energy: -52.254
tors. eta vs tors. theta energy: -111.905
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -1274.265381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.265381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.263595 (E_RNA)
where:
Base-Base interactions energy: -909.612
where: short stacking energy: -378.011
Base-Backbone interact. energy: -0.563
local terms energy: -366.088349
where:
bonds (distance) C4'-P energy: -58.418
bonds (distance) P-C4' energy: -64.839
flat angles C4'-P-C4' energy: -81.951
flat angles P-C4'-P energy: -57.669
tors. eta vs tors. theta energy: -103.211
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: 3, replica: 9
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1229.318957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.318957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.504081 (E_RNA)
where:
Base-Base interactions energy: -875.938
where: short stacking energy: -358.997
Base-Backbone interact. energy: 0.262
local terms energy: -355.828345
where:
bonds (distance) C4'-P energy: -54.746
bonds (distance) P-C4' energy: -76.283
flat angles C4'-P-C4' energy: -67.980
flat angles P-C4'-P energy: -52.831
tors. eta vs tors. theta energy: -103.989
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: 4, replica: 1
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -1184.901435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.901435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.293620 (E_RNA)
where:
Base-Base interactions energy: -843.887
where: short stacking energy: -320.230
Base-Backbone interact. energy: -0.919
local terms energy: -340.947155
where:
bonds (distance) C4'-P energy: -60.019
bonds (distance) P-C4' energy: -60.191
flat angles C4'-P-C4' energy: -78.647
flat angles P-C4'-P energy: -47.971
tors. eta vs tors. theta energy: -94.119
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -1179.756130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.756130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.654755 (E_RNA)
where:
Base-Base interactions energy: -835.602
where: short stacking energy: -354.646
Base-Backbone interact. energy: -1.137
local terms energy: -345.915513
where:
bonds (distance) C4'-P energy: -51.002
bonds (distance) P-C4' energy: -65.978
flat angles C4'-P-C4' energy: -67.474
flat angles P-C4'-P energy: -53.348
tors. eta vs tors. theta energy: -108.114
Dist. restrs. and SS energy: 2.899 (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: 4
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -1157.002767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.002767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.649585 (E_RNA)
where:
Base-Base interactions energy: -822.624
where: short stacking energy: -338.809
Base-Backbone interact. energy: 1.003
local terms energy: -339.028460
where:
bonds (distance) C4'-P energy: -56.507
bonds (distance) P-C4' energy: -61.599
flat angles C4'-P-C4' energy: -73.184
flat angles P-C4'-P energy: -44.843
tors. eta vs tors. theta energy: -102.895
Dist. restrs. and SS energy: 3.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -1088.793355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.793355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.222738 (E_RNA)
where:
Base-Base interactions energy: -778.655
where: short stacking energy: -316.590
Base-Backbone interact. energy: -0.283
local terms energy: -311.284970
where:
bonds (distance) C4'-P energy: -51.270
bonds (distance) P-C4' energy: -46.406
flat angles C4'-P-C4' energy: -75.819
flat angles P-C4'-P energy: -48.953
tors. eta vs tors. theta energy: -88.838
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -1041.929654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.929654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.957995 (E_RNA)
where:
Base-Base interactions energy: -753.479
where: short stacking energy: -280.526
Base-Backbone interact. energy: -0.089
local terms energy: -296.389911
where:
bonds (distance) C4'-P energy: -55.433
bonds (distance) P-C4' energy: -57.667
flat angles C4'-P-C4' energy: -64.850
flat angles P-C4'-P energy: -43.253
tors. eta vs tors. theta energy: -75.187
Dist. restrs. and SS energy: 8.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -1014.979177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.979177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.277395 (E_RNA)
where:
Base-Base interactions energy: -729.023
where: short stacking energy: -286.328
Base-Backbone interact. energy: -0.394
local terms energy: -291.860184
where:
bonds (distance) C4'-P energy: -53.163
bonds (distance) P-C4' energy: -48.413
flat angles C4'-P-C4' energy: -58.788
flat angles P-C4'-P energy: -44.388
tors. eta vs tors. theta energy: -87.108
Dist. restrs. and SS energy: 6.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -958.053647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.053647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.476868 (E_RNA)
where:
Base-Base interactions energy: -673.927
where: short stacking energy: -259.425
Base-Backbone interact. energy: -0.213
local terms energy: -290.336663
where:
bonds (distance) C4'-P energy: -47.604
bonds (distance) P-C4' energy: -65.313
flat angles C4'-P-C4' energy: -68.534
flat angles P-C4'-P energy: -40.486
tors. eta vs tors. theta energy: -68.400
Dist. restrs. and SS energy: 6.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1284.355270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.355270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.102791 (E_RNA)
where:
Base-Base interactions energy: -901.307
where: short stacking energy: -379.533
Base-Backbone interact. energy: -1.358
local terms energy: -384.438022
where:
bonds (distance) C4'-P energy: -62.680
bonds (distance) P-C4' energy: -72.523
flat angles C4'-P-C4' energy: -83.075
flat angles P-C4'-P energy: -60.092
tors. eta vs tors. theta energy: -106.068
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: 2, replica: 7
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1286.079935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.079935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.432673 (E_RNA)
where:
Base-Base interactions energy: -907.643
where: short stacking energy: -374.982
Base-Backbone interact. energy: 1.378
local terms energy: -383.167413
where:
bonds (distance) C4'-P energy: -66.646
bonds (distance) P-C4' energy: -60.231
flat angles C4'-P-C4' energy: -84.163
flat angles P-C4'-P energy: -58.297
tors. eta vs tors. theta energy: -113.831
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: 3, replica: 1
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1232.856394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.856394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.000115 (E_RNA)
where:
Base-Base interactions energy: -869.373
where: short stacking energy: -354.486
Base-Backbone interact. energy: 1.581
local terms energy: -366.208391
where:
bonds (distance) C4'-P energy: -69.573
bonds (distance) P-C4' energy: -70.157
flat angles C4'-P-C4' energy: -78.183
flat angles P-C4'-P energy: -49.023
tors. eta vs tors. theta energy: -99.273
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -1211.975962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.975962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.063877 (E_RNA)
where:
Base-Base interactions energy: -872.328
where: short stacking energy: -363.786
Base-Backbone interact. energy: -0.359
local terms energy: -341.376013
where:
bonds (distance) C4'-P energy: -54.618
bonds (distance) P-C4' energy: -54.665
flat angles C4'-P-C4' energy: -73.554
flat angles P-C4'-P energy: -52.325
tors. eta vs tors. theta energy: -106.214
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -1182.144588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.144588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.985219 (E_RNA)
where:
Base-Base interactions energy: -831.486
where: short stacking energy: -335.168
Base-Backbone interact. energy: -1.605
local terms energy: -350.894350
where:
bonds (distance) C4'-P energy: -61.657
bonds (distance) P-C4' energy: -64.595
flat angles C4'-P-C4' energy: -62.935
flat angles P-C4'-P energy: -57.832
tors. eta vs tors. theta energy: -103.876
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -1151.546184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.546184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.764956 (E_RNA)
where:
Base-Base interactions energy: -830.210
where: short stacking energy: -340.342
Base-Backbone interact. energy: 0.243
local terms energy: -323.798199
where:
bonds (distance) C4'-P energy: -51.666
bonds (distance) P-C4' energy: -60.975
flat angles C4'-P-C4' energy: -79.559
flat angles P-C4'-P energy: -37.325
tors. eta vs tors. theta energy: -94.274
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: 7, replica: 2
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -1088.145979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.145979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.367963 (E_RNA)
where:
Base-Base interactions energy: -773.665
where: short stacking energy: -313.094
Base-Backbone interact. energy: -0.893
local terms energy: -315.809857
where:
bonds (distance) C4'-P energy: -58.552
bonds (distance) P-C4' energy: -58.356
flat angles C4'-P-C4' energy: -69.883
flat angles P-C4'-P energy: -42.457
tors. eta vs tors. theta energy: -86.562
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -1054.506749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.506749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.648041 (E_RNA)
where:
Base-Base interactions energy: -763.240
where: short stacking energy: -300.713
Base-Backbone interact. energy: 0.875
local terms energy: -302.282591
where:
bonds (distance) C4'-P energy: -60.171
bonds (distance) P-C4' energy: -54.647
flat angles C4'-P-C4' energy: -62.904
flat angles P-C4'-P energy: -45.518
tors. eta vs tors. theta energy: -79.042
Dist. restrs. and SS energy: 10.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -1013.273886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.273886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.540062 (E_RNA)
where:
Base-Base interactions energy: -724.712
where: short stacking energy: -272.373
Base-Backbone interact. energy: -1.029
local terms energy: -290.799200
where:
bonds (distance) C4'-P energy: -47.229
bonds (distance) P-C4' energy: -57.898
flat angles C4'-P-C4' energy: -69.454
flat angles P-C4'-P energy: -46.234
tors. eta vs tors. theta energy: -69.984
Dist. restrs. and SS energy: 3.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -986.531411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.531411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.760615 (E_RNA)
where:
Base-Base interactions energy: -713.273
where: short stacking energy: -284.203
Base-Backbone interact. energy: 0.799
local terms energy: -279.286389
where:
bonds (distance) C4'-P energy: -47.614
bonds (distance) P-C4' energy: -54.863
flat angles C4'-P-C4' energy: -61.382
flat angles P-C4'-P energy: -45.845
tors. eta vs tors. theta energy: -69.582
Dist. restrs. and SS energy: 5.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1285.397272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.397272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.069934 (E_RNA)
where:
Base-Base interactions energy: -898.079
where: short stacking energy: -374.133
Base-Backbone interact. energy: -0.029
local terms energy: -388.962661
where:
bonds (distance) C4'-P energy: -67.734
bonds (distance) P-C4' energy: -63.263
flat angles C4'-P-C4' energy: -82.667
flat angles P-C4'-P energy: -59.766
tors. eta vs tors. theta energy: -115.533
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1295.889179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.889179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.298415 (E_RNA)
where:
Base-Base interactions energy: -932.681
where: short stacking energy: -381.048
Base-Backbone interact. energy: -1.192
local terms energy: -364.426221
where:
bonds (distance) C4'-P energy: -54.693
bonds (distance) P-C4' energy: -56.265
flat angles C4'-P-C4' energy: -79.697
flat angles P-C4'-P energy: -57.487
tors. eta vs tors. theta energy: -116.285
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: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1236.893586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.893586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.774240 (E_RNA)
where:
Base-Base interactions energy: -874.300
where: short stacking energy: -362.014
Base-Backbone interact. energy: -0.783
local terms energy: -362.690780
where:
bonds (distance) C4'-P energy: -58.517
bonds (distance) P-C4' energy: -67.699
flat angles C4'-P-C4' energy: -77.219
flat angles P-C4'-P energy: -56.906
tors. eta vs tors. theta energy: -102.350
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -1192.461869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.461869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.218883 (E_RNA)
where:
Base-Base interactions energy: -851.145
where: short stacking energy: -333.888
Base-Backbone interact. energy: -1.039
local terms energy: -342.034604
where:
bonds (distance) C4'-P energy: -53.359
bonds (distance) P-C4' energy: -65.519
flat angles C4'-P-C4' energy: -72.913
flat angles P-C4'-P energy: -56.650
tors. eta vs tors. theta energy: -93.594
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -1188.755452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.755452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.681843 (E_RNA)
where:
Base-Base interactions energy: -848.685
where: short stacking energy: -349.745
Base-Backbone interact. energy: -0.192
local terms energy: -341.805177
where:
bonds (distance) C4'-P energy: -57.261
bonds (distance) P-C4' energy: -58.391
flat angles C4'-P-C4' energy: -69.136
flat angles P-C4'-P energy: -49.452
tors. eta vs tors. theta energy: -107.565
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: 6, replica: 4
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -1144.911962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.911962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.568161 (E_RNA)
where:
Base-Base interactions energy: -808.227
where: short stacking energy: -324.304
Base-Backbone interact. energy: -0.740
local terms energy: -338.600368
where:
bonds (distance) C4'-P energy: -63.694
bonds (distance) P-C4' energy: -53.942
flat angles C4'-P-C4' energy: -72.519
flat angles P-C4'-P energy: -47.249
tors. eta vs tors. theta energy: -101.197
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: 7, replica: 2
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -1083.194049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.194049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.950301 (E_RNA)
where:
Base-Base interactions energy: -767.976
where: short stacking energy: -292.747
Base-Backbone interact. energy: -0.550
local terms energy: -316.423859
where:
bonds (distance) C4'-P energy: -48.658
bonds (distance) P-C4' energy: -66.292
flat angles C4'-P-C4' energy: -77.197
flat angles P-C4'-P energy: -36.412
tors. eta vs tors. theta energy: -87.865
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -1058.654920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.654920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.385729 (E_RNA)
where:
Base-Base interactions energy: -755.948
where: short stacking energy: -294.021
Base-Backbone interact. energy: -1.356
local terms energy: -314.081933
where:
bonds (distance) C4'-P energy: -58.101
bonds (distance) P-C4' energy: -58.228
flat angles C4'-P-C4' energy: -75.686
flat angles P-C4'-P energy: -32.524
tors. eta vs tors. theta energy: -89.543
Dist. restrs. and SS energy: 12.731 (S_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: 101
Temperature: 1.300000
Total energy: -1002.396988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.396988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.857840 (E_RNA)
where:
Base-Base interactions energy: -705.301
where: short stacking energy: -278.771
Base-Backbone interact. energy: -1.825
local terms energy: -297.731500
where:
bonds (distance) C4'-P energy: -53.029
bonds (distance) P-C4' energy: -54.060
flat angles C4'-P-C4' energy: -69.674
flat angles P-C4'-P energy: -42.814
tors. eta vs tors. theta energy: -78.154
Dist. restrs. and SS energy: 2.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -949.608311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.608311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.768299 (E_RNA)
where:
Base-Base interactions energy: -703.715
where: short stacking energy: -273.986
Base-Backbone interact. energy: 3.273
local terms energy: -259.325983
where:
bonds (distance) C4'-P energy: -36.006
bonds (distance) P-C4' energy: -48.057
flat angles C4'-P-C4' energy: -56.544
flat angles P-C4'-P energy: -42.753
tors. eta vs tors. theta energy: -75.966
Dist. restrs. and SS energy: 10.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1319.310500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.310500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.619527 (E_RNA)
where:
Base-Base interactions energy: -931.515
where: short stacking energy: -381.460
Base-Backbone interact. energy: -0.688
local terms energy: -389.416924
where:
bonds (distance) C4'-P energy: -66.452
bonds (distance) P-C4' energy: -74.896
flat angles C4'-P-C4' energy: -80.611
flat angles P-C4'-P energy: -55.487
tors. eta vs tors. theta energy: -111.971
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: 2, replica: 5
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1242.150891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.150891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.885920 (E_RNA)
where:
Base-Base interactions energy: -882.927
where: short stacking energy: -371.197
Base-Backbone interact. energy: 1.406
local terms energy: -363.364200
where:
bonds (distance) C4'-P energy: -60.810
bonds (distance) P-C4' energy: -64.602
flat angles C4'-P-C4' energy: -73.958
flat angles P-C4'-P energy: -57.767
tors. eta vs tors. theta energy: -106.227
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1237.096973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.096973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.791369 (E_RNA)
where:
Base-Base interactions energy: -879.892
where: short stacking energy: -357.305
Base-Backbone interact. energy: 4.131
local terms energy: -362.285959
where:
bonds (distance) C4'-P energy: -57.835
bonds (distance) P-C4' energy: -68.051
flat angles C4'-P-C4' energy: -81.633
flat angles P-C4'-P energy: -53.726
tors. eta vs tors. theta energy: -101.040
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -1198.498165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.498165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.953503 (E_RNA)
where:
Base-Base interactions energy: -843.126
where: short stacking energy: -342.629
Base-Backbone interact. energy: -0.335
local terms energy: -356.491948
where:
bonds (distance) C4'-P energy: -62.819
bonds (distance) P-C4' energy: -74.037
flat angles C4'-P-C4' energy: -71.100
flat angles P-C4'-P energy: -44.856
tors. eta vs tors. theta energy: -103.680
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1181.539874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.539874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.540048 (E_RNA)
where:
Base-Base interactions energy: -830.997
where: short stacking energy: -360.656
Base-Backbone interact. energy: 0.073
local terms energy: -352.616557
where:
bonds (distance) C4'-P energy: -61.865
bonds (distance) P-C4' energy: -55.888
flat angles C4'-P-C4' energy: -72.751
flat angles P-C4'-P energy: -55.574
tors. eta vs tors. theta energy: -106.538
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -1144.170488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.170488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.338869 (E_RNA)
where:
Base-Base interactions energy: -812.865
where: short stacking energy: -329.621
Base-Backbone interact. energy: -0.282
local terms energy: -333.192016
where:
bonds (distance) C4'-P energy: -55.036
bonds (distance) P-C4' energy: -60.116
flat angles C4'-P-C4' energy: -74.560
flat angles P-C4'-P energy: -45.312
tors. eta vs tors. theta energy: -98.168
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: 7, replica: 2
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -1091.799307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.799307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.155154 (E_RNA)
where:
Base-Base interactions energy: -796.446
where: short stacking energy: -297.432
Base-Backbone interact. energy: -1.545
local terms energy: -295.164524
where:
bonds (distance) C4'-P energy: -57.940
bonds (distance) P-C4' energy: -44.572
flat angles C4'-P-C4' energy: -61.149
flat angles P-C4'-P energy: -47.413
tors. eta vs tors. theta energy: -84.091
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -1045.020458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.020458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.317253 (E_RNA)
where:
Base-Base interactions energy: -740.382
where: short stacking energy: -301.023
Base-Backbone interact. energy: -0.096
local terms energy: -316.838787
where:
bonds (distance) C4'-P energy: -57.650
bonds (distance) P-C4' energy: -60.270
flat angles C4'-P-C4' energy: -72.668
flat angles P-C4'-P energy: -39.140
tors. eta vs tors. theta energy: -87.110
Dist. restrs. and SS energy: 12.297 (S_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: 102
Temperature: 1.300000
Total energy: -1025.564997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.564997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.922633 (E_RNA)
where:
Base-Base interactions energy: -747.580
where: short stacking energy: -294.294
Base-Backbone interact. energy: -0.184
local terms energy: -280.158887
where:
bonds (distance) C4'-P energy: -50.385
bonds (distance) P-C4' energy: -54.514
flat angles C4'-P-C4' energy: -61.340
flat angles P-C4'-P energy: -38.557
tors. eta vs tors. theta energy: -75.364
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -982.306631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.306631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.009494 (E_RNA)
where:
Base-Base interactions energy: -696.683
where: short stacking energy: -267.405
Base-Backbone interact. energy: 0.297
local terms energy: -291.623228
where:
bonds (distance) C4'-P energy: -50.256
bonds (distance) P-C4' energy: -65.303
flat angles C4'-P-C4' energy: -58.509
flat angles P-C4'-P energy: -40.786
tors. eta vs tors. theta energy: -76.769
Dist. restrs. and SS energy: 5.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1310.650606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.650606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.277721 (E_RNA)
where:
Base-Base interactions energy: -931.647
where: short stacking energy: -384.073
Base-Backbone interact. energy: -1.190
local terms energy: -380.440282
where:
bonds (distance) C4'-P energy: -69.017
bonds (distance) P-C4' energy: -61.348
flat angles C4'-P-C4' energy: -78.017
flat angles P-C4'-P energy: -57.059
tors. eta vs tors. theta energy: -114.998
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1257.678170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.678170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.139934 (E_RNA)
where:
Base-Base interactions energy: -887.005
where: short stacking energy: -372.731
Base-Backbone interact. energy: -1.906
local terms energy: -371.228873
where:
bonds (distance) C4'-P energy: -65.619
bonds (distance) P-C4' energy: -64.255
flat angles C4'-P-C4' energy: -79.780
flat angles P-C4'-P energy: -51.528
tors. eta vs tors. theta energy: -110.047
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: 3, replica: 1
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -1233.698567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.698567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.383345 (E_RNA)
where:
Base-Base interactions energy: -872.786
where: short stacking energy: -357.083
Base-Backbone interact. energy: 0.711
local terms energy: -363.308699
where:
bonds (distance) C4'-P energy: -68.977
bonds (distance) P-C4' energy: -61.119
flat angles C4'-P-C4' energy: -75.671
flat angles P-C4'-P energy: -53.677
tors. eta vs tors. theta energy: -103.864
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -1196.832198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.832198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.740699 (E_RNA)
where:
Base-Base interactions energy: -837.848
where: short stacking energy: -333.526
Base-Backbone interact. energy: -1.550
local terms energy: -360.342175
where:
bonds (distance) C4'-P energy: -77.196
bonds (distance) P-C4' energy: -67.826
flat angles C4'-P-C4' energy: -75.504
flat angles P-C4'-P energy: -41.602
tors. eta vs tors. theta energy: -98.214
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -1176.798600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.798600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.001637 (E_RNA)
where:
Base-Base interactions energy: -828.591
where: short stacking energy: -321.955
Base-Backbone interact. energy: -0.511
local terms energy: -348.899340
where:
bonds (distance) C4'-P energy: -59.718
bonds (distance) P-C4' energy: -60.896
flat angles C4'-P-C4' energy: -77.230
flat angles P-C4'-P energy: -49.344
tors. eta vs tors. theta energy: -101.711
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: 6, replica: 3
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -1143.914253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.914253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.936895 (E_RNA)
where:
Base-Base interactions energy: -801.902
where: short stacking energy: -327.775
Base-Backbone interact. energy: 0.408
local terms energy: -344.442620
where:
bonds (distance) C4'-P energy: -53.000
bonds (distance) P-C4' energy: -59.119
flat angles C4'-P-C4' energy: -79.195
flat angles P-C4'-P energy: -50.646
tors. eta vs tors. theta energy: -102.481
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: 7, replica: 2
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -1101.952057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.952057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.877887 (E_RNA)
where:
Base-Base interactions energy: -789.331
where: short stacking energy: -316.218
Base-Backbone interact. energy: -1.161
local terms energy: -313.385771
where:
bonds (distance) C4'-P energy: -55.245
bonds (distance) P-C4' energy: -59.009
flat angles C4'-P-C4' energy: -67.229
flat angles P-C4'-P energy: -41.908
tors. eta vs tors. theta energy: -89.994
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: 8
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -1070.095476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.095476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.853511 (E_RNA)
where:
Base-Base interactions energy: -744.612
where: short stacking energy: -293.597
Base-Backbone interact. energy: -0.291
local terms energy: -327.950723
where:
bonds (distance) C4'-P energy: -63.010
bonds (distance) P-C4' energy: -69.254
flat angles C4'-P-C4' energy: -64.704
flat angles P-C4'-P energy: -45.728
tors. eta vs tors. theta energy: -85.256
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -1040.348341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.348341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.751381 (E_RNA)
where:
Base-Base interactions energy: -775.640
where: short stacking energy: -298.482
Base-Backbone interact. energy: -1.894
local terms energy: -275.217880
where:
bonds (distance) C4'-P energy: -40.725
bonds (distance) P-C4' energy: -50.354
flat angles C4'-P-C4' energy: -63.354
flat angles P-C4'-P energy: -40.267
tors. eta vs tors. theta energy: -80.517
Dist. restrs. and SS energy: 12.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -944.220896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.220896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.467185 (E_RNA)
where:
Base-Base interactions energy: -678.982
where: short stacking energy: -259.387
Base-Backbone interact. energy: -0.480
local terms energy: -268.005410
where:
bonds (distance) C4'-P energy: -61.818
bonds (distance) P-C4' energy: -51.117
flat angles C4'-P-C4' energy: -58.063
flat angles P-C4'-P energy: -36.812
tors. eta vs tors. theta energy: -60.196
Dist. restrs. and SS energy: 3.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1315.581121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.581121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.149147 (E_RNA)
where:
Base-Base interactions energy: -940.340
where: short stacking energy: -384.978
Base-Backbone interact. energy: -3.034
local terms energy: -374.837745
where:
bonds (distance) C4'-P energy: -64.597
bonds (distance) P-C4' energy: -62.882
flat angles C4'-P-C4' energy: -78.901
flat angles P-C4'-P energy: -55.639
tors. eta vs tors. theta energy: -112.819
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1229.754942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.754942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.334838 (E_RNA)
where:
Base-Base interactions energy: -854.392
where: short stacking energy: -369.361
Base-Backbone interact. energy: -2.648
local terms energy: -375.294849
where:
bonds (distance) C4'-P energy: -73.004
bonds (distance) P-C4' energy: -62.489
flat angles C4'-P-C4' energy: -77.386
flat angles P-C4'-P energy: -56.286
tors. eta vs tors. theta energy: -106.130
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: 1
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1237.358400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.358400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.918521 (E_RNA)
where:
Base-Base interactions energy: -875.504
where: short stacking energy: -367.219
Base-Backbone interact. energy: -2.089
local terms energy: -361.933770
where:
bonds (distance) C4'-P energy: -69.475
bonds (distance) P-C4' energy: -65.477
flat angles C4'-P-C4' energy: -78.729
flat angles P-C4'-P energy: -43.946
tors. eta vs tors. theta energy: -104.307
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -1213.377362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.377362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.882379 (E_RNA)
where:
Base-Base interactions energy: -858.453
where: short stacking energy: -362.279
Base-Backbone interact. energy: -0.189
local terms energy: -358.239968
where:
bonds (distance) C4'-P energy: -65.394
bonds (distance) P-C4' energy: -64.943
flat angles C4'-P-C4' energy: -65.978
flat angles P-C4'-P energy: -54.595
tors. eta vs tors. theta energy: -107.330
Dist. restrs. and SS energy: 3.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -1182.666541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.666541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.150516 (E_RNA)
where:
Base-Base interactions energy: -827.472
where: short stacking energy: -350.759
Base-Backbone interact. energy: -0.344
local terms energy: -357.335041
where:
bonds (distance) C4'-P energy: -64.108
bonds (distance) P-C4' energy: -65.092
flat angles C4'-P-C4' energy: -69.877
flat angles P-C4'-P energy: -51.505
tors. eta vs tors. theta energy: -106.753
Dist. restrs. and SS energy: 2.484 (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: 3
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -1116.468940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.468940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.476131 (E_RNA)
where:
Base-Base interactions energy: -793.042
where: short stacking energy: -331.566
Base-Backbone interact. energy: -0.919
local terms energy: -328.195932
where:
bonds (distance) C4'-P energy: -61.082
bonds (distance) P-C4' energy: -60.002
flat angles C4'-P-C4' energy: -66.634
flat angles P-C4'-P energy: -46.516
tors. eta vs tors. theta energy: -93.962
Dist. restrs. and SS energy: 4.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -1113.285616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.285616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.401233 (E_RNA)
where:
Base-Base interactions energy: -795.400
where: short stacking energy: -325.664
Base-Backbone interact. energy: 1.810
local terms energy: -321.811466
where:
bonds (distance) C4'-P energy: -60.431
bonds (distance) P-C4' energy: -62.676
flat angles C4'-P-C4' energy: -64.928
flat angles P-C4'-P energy: -41.425
tors. eta vs tors. theta energy: -92.352
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -1034.856531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.856531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.769778 (E_RNA)
where:
Base-Base interactions energy: -755.289
where: short stacking energy: -308.788
Base-Backbone interact. energy: -1.126
local terms energy: -282.354591
where:
bonds (distance) C4'-P energy: -58.152
bonds (distance) P-C4' energy: -51.033
flat angles C4'-P-C4' energy: -67.284
flat angles P-C4'-P energy: -24.393
tors. eta vs tors. theta energy: -81.493
Dist. restrs. and SS energy: 3.913 (S_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: 104
Temperature: 1.300000
Total energy: -1027.992686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.992686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.585087 (E_RNA)
where:
Base-Base interactions energy: -763.215
where: short stacking energy: -293.077
Base-Backbone interact. energy: -1.695
local terms energy: -272.674710
where:
bonds (distance) C4'-P energy: -45.730
bonds (distance) P-C4' energy: -58.582
flat angles C4'-P-C4' energy: -51.348
flat angles P-C4'-P energy: -41.243
tors. eta vs tors. theta energy: -75.772
Dist. restrs. and SS energy: 9.592 (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: 10
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -993.283697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.283697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.830474 (E_RNA)
where:
Base-Base interactions energy: -697.386
where: short stacking energy: -276.037
Base-Backbone interact. energy: 1.520
local terms energy: -303.964519
where:
bonds (distance) C4'-P energy: -49.641
bonds (distance) P-C4' energy: -70.291
flat angles C4'-P-C4' energy: -67.696
flat angles P-C4'-P energy: -39.184
tors. eta vs tors. theta energy: -77.151
Dist. restrs. and SS energy: 6.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1336.907842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.907842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.630746 (E_RNA)
where:
Base-Base interactions energy: -955.907
where: short stacking energy: -380.629
Base-Backbone interact. energy: -2.088
local terms energy: -380.635316
where:
bonds (distance) C4'-P energy: -62.645
bonds (distance) P-C4' energy: -63.345
flat angles C4'-P-C4' energy: -81.708
flat angles P-C4'-P energy: -59.661
tors. eta vs tors. theta energy: -113.277
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: 2, replica: 1
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1255.796125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.796125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.797650 (E_RNA)
where:
Base-Base interactions energy: -883.135
where: short stacking energy: -358.253
Base-Backbone interact. energy: -1.012
local terms energy: -372.651100
where:
bonds (distance) C4'-P energy: -69.199
bonds (distance) P-C4' energy: -67.572
flat angles C4'-P-C4' energy: -79.238
flat angles P-C4'-P energy: -51.724
tors. eta vs tors. theta energy: -104.917
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: 5
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1237.926009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.926009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.220509 (E_RNA)
where:
Base-Base interactions energy: -852.370
where: short stacking energy: -346.545
Base-Backbone interact. energy: -3.372
local terms energy: -384.478913
where:
bonds (distance) C4'-P energy: -73.675
bonds (distance) P-C4' energy: -64.468
flat angles C4'-P-C4' energy: -79.293
flat angles P-C4'-P energy: -58.618
tors. eta vs tors. theta energy: -108.425
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -1203.056372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.056372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.088376 (E_RNA)
where:
Base-Base interactions energy: -845.297
where: short stacking energy: -357.808
Base-Backbone interact. energy: 0.125
local terms energy: -358.916778
where:
bonds (distance) C4'-P energy: -73.480
bonds (distance) P-C4' energy: -64.216
flat angles C4'-P-C4' energy: -71.696
flat angles P-C4'-P energy: -42.910
tors. eta vs tors. theta energy: -106.615
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: 5, replica: 4
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -1163.681143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.681143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.695931 (E_RNA)
where:
Base-Base interactions energy: -814.491
where: short stacking energy: -321.022
Base-Backbone interact. energy: -0.608
local terms energy: -350.597154
where:
bonds (distance) C4'-P energy: -61.956
bonds (distance) P-C4' energy: -63.129
flat angles C4'-P-C4' energy: -71.056
flat angles P-C4'-P energy: -57.112
tors. eta vs tors. theta energy: -97.345
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -1130.008466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.008466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.412437 (E_RNA)
where:
Base-Base interactions energy: -805.602
where: short stacking energy: -326.032
Base-Backbone interact. energy: 1.323
local terms energy: -328.134186
where:
bonds (distance) C4'-P energy: -57.184
bonds (distance) P-C4' energy: -58.326
flat angles C4'-P-C4' energy: -72.174
flat angles P-C4'-P energy: -49.818
tors. eta vs tors. theta energy: -90.633
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -1124.306286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.306286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.813273 (E_RNA)
where:
Base-Base interactions energy: -791.404
where: short stacking energy: -321.358
Base-Backbone interact. energy: -0.558
local terms energy: -336.851147
where:
bonds (distance) C4'-P energy: -56.436
bonds (distance) P-C4' energy: -66.092
flat angles C4'-P-C4' energy: -69.157
flat angles P-C4'-P energy: -52.302
tors. eta vs tors. theta energy: -92.864
Dist. restrs. and SS energy: 4.507 (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: 6
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -1067.450701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.450701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.159135 (E_RNA)
where:
Base-Base interactions energy: -773.165
where: short stacking energy: -314.945
Base-Backbone interact. energy: 2.687
local terms energy: -308.680489
where:
bonds (distance) C4'-P energy: -62.604
bonds (distance) P-C4' energy: -50.586
flat angles C4'-P-C4' energy: -65.693
flat angles P-C4'-P energy: -43.819
tors. eta vs tors. theta energy: -85.978
Dist. restrs. and SS energy: 11.708 (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: 8
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -1024.430519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.430519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.893341 (E_RNA)
where:
Base-Base interactions energy: -728.332
where: short stacking energy: -292.858
Base-Backbone interact. energy: -0.484
local terms energy: -298.077637
where:
bonds (distance) C4'-P energy: -58.768
bonds (distance) P-C4' energy: -57.005
flat angles C4'-P-C4' energy: -57.467
flat angles P-C4'-P energy: -40.115
tors. eta vs tors. theta energy: -84.723
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: 10, replica: 10
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -960.123645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.123645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.469124 (E_RNA)
where:
Base-Base interactions energy: -697.500
where: short stacking energy: -275.251
Base-Backbone interact. energy: 1.120
local terms energy: -273.088915
where:
bonds (distance) C4'-P energy: -45.769
bonds (distance) P-C4' energy: -47.065
flat angles C4'-P-C4' energy: -71.184
flat angles P-C4'-P energy: -41.133
tors. eta vs tors. theta energy: -67.938
Dist. restrs. and SS energy: 9.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1323.768317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.768317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.479662 (E_RNA)
where:
Base-Base interactions energy: -946.949
where: short stacking energy: -376.328
Base-Backbone interact. energy: 0.404
local terms energy: -378.934588
where:
bonds (distance) C4'-P energy: -62.487
bonds (distance) P-C4' energy: -74.541
flat angles C4'-P-C4' energy: -79.609
flat angles P-C4'-P energy: -52.294
tors. eta vs tors. theta energy: -110.004
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1287.987481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.987481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.300792 (E_RNA)
where:
Base-Base interactions energy: -918.697
where: short stacking energy: -368.526
Base-Backbone interact. energy: -3.245
local terms energy: -367.357965
where:
bonds (distance) C4'-P energy: -73.759
bonds (distance) P-C4' energy: -62.925
flat angles C4'-P-C4' energy: -71.009
flat angles P-C4'-P energy: -56.142
tors. eta vs tors. theta energy: -103.524
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1206.108302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.108302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.767455 (E_RNA)
where:
Base-Base interactions energy: -853.070
where: short stacking energy: -351.453
Base-Backbone interact. energy: -1.668
local terms energy: -354.028764
where:
bonds (distance) C4'-P energy: -64.729
bonds (distance) P-C4' energy: -65.888
flat angles C4'-P-C4' energy: -74.661
flat angles P-C4'-P energy: -46.713
tors. eta vs tors. theta energy: -102.038
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -1197.789654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.789654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.932538 (E_RNA)
where:
Base-Base interactions energy: -844.078
where: short stacking energy: -354.499
Base-Backbone interact. energy: -0.997
local terms energy: -356.857284
where:
bonds (distance) C4'-P energy: -66.832
bonds (distance) P-C4' energy: -58.585
flat angles C4'-P-C4' energy: -73.710
flat angles P-C4'-P energy: -55.412
tors. eta vs tors. theta energy: -102.319
Dist. restrs. and SS energy: 4.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -1156.184182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.184182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.301509 (E_RNA)
where:
Base-Base interactions energy: -813.550
where: short stacking energy: -335.240
Base-Backbone interact. energy: -0.218
local terms energy: -345.533498
where:
bonds (distance) C4'-P energy: -55.306
bonds (distance) P-C4' energy: -61.565
flat angles C4'-P-C4' energy: -80.120
flat angles P-C4'-P energy: -49.077
tors. eta vs tors. theta energy: -99.466
Dist. restrs. and SS energy: 3.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -1121.829819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.829819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.711459 (E_RNA)
where:
Base-Base interactions energy: -790.260
where: short stacking energy: -314.303
Base-Backbone interact. energy: -0.835
local terms energy: -332.616001
where:
bonds (distance) C4'-P energy: -55.319
bonds (distance) P-C4' energy: -66.241
flat angles C4'-P-C4' energy: -69.808
flat angles P-C4'-P energy: -53.241
tors. eta vs tors. theta energy: -88.006
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -1132.335101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.335101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.089116 (E_RNA)
where:
Base-Base interactions energy: -817.140
where: short stacking energy: -339.318
Base-Backbone interact. energy: -2.839
local terms energy: -315.110891
where:
bonds (distance) C4'-P energy: -58.222
bonds (distance) P-C4' energy: -55.678
flat angles C4'-P-C4' energy: -68.907
flat angles P-C4'-P energy: -42.210
tors. eta vs tors. theta energy: -90.094
Dist. restrs. and SS energy: 2.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -1070.670603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.670603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.864646 (E_RNA)
where:
Base-Base interactions energy: -774.682
where: short stacking energy: -300.172
Base-Backbone interact. energy: -1.000
local terms energy: -304.181888
where:
bonds (distance) C4'-P energy: -51.111
bonds (distance) P-C4' energy: -55.903
flat angles C4'-P-C4' energy: -67.752
flat angles P-C4'-P energy: -47.573
tors. eta vs tors. theta energy: -81.843
Dist. restrs. and SS energy: 9.194 (S_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: 106
Temperature: 1.300000
Total energy: -1015.705069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.705069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.248754 (E_RNA)
where:
Base-Base interactions energy: -743.983
where: short stacking energy: -294.269
Base-Backbone interact. energy: 1.444
local terms energy: -274.710020
where:
bonds (distance) C4'-P energy: -40.809
bonds (distance) P-C4' energy: -55.541
flat angles C4'-P-C4' energy: -62.536
flat angles P-C4'-P energy: -41.047
tors. eta vs tors. theta energy: -74.777
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -953.236978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.236978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.475174 (E_RNA)
where:
Base-Base interactions energy: -709.523
where: short stacking energy: -275.844
Base-Backbone interact. energy: 0.430
local terms energy: -248.381552
where:
bonds (distance) C4'-P energy: -39.393
bonds (distance) P-C4' energy: -49.958
flat angles C4'-P-C4' energy: -54.668
flat angles P-C4'-P energy: -32.354
tors. eta vs tors. theta energy: -72.008
Dist. restrs. and SS energy: 4.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1331.678789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.678789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.342097 (E_RNA)
where:
Base-Base interactions energy: -954.332
where: short stacking energy: -376.899
Base-Backbone interact. energy: 0.260
local terms energy: -379.270356
where:
bonds (distance) C4'-P energy: -61.539
bonds (distance) P-C4' energy: -70.760
flat angles C4'-P-C4' energy: -77.702
flat angles P-C4'-P energy: -56.650
tors. eta vs tors. theta energy: -112.619
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1290.030124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.030124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.978566 (E_RNA)
where:
Base-Base interactions energy: -944.306
where: short stacking energy: -377.394
Base-Backbone interact. energy: 0.287
local terms energy: -346.959536
where:
bonds (distance) C4'-P energy: -57.458
bonds (distance) P-C4' energy: -64.550
flat angles C4'-P-C4' energy: -72.979
flat angles P-C4'-P energy: -47.044
tors. eta vs tors. theta energy: -104.927
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1243.523682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.523682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.717933 (E_RNA)
where:
Base-Base interactions energy: -888.757
where: short stacking energy: -373.330
Base-Backbone interact. energy: -1.055
local terms energy: -354.906237
where:
bonds (distance) C4'-P energy: -60.101
bonds (distance) P-C4' energy: -59.638
flat angles C4'-P-C4' energy: -76.966
flat angles P-C4'-P energy: -51.526
tors. eta vs tors. theta energy: -106.676
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: 4, replica: 4
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1182.784412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.784412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.004792 (E_RNA)
where:
Base-Base interactions energy: -834.576
where: short stacking energy: -341.171
Base-Backbone interact. energy: -1.598
local terms energy: -347.830474
where:
bonds (distance) C4'-P energy: -63.467
bonds (distance) P-C4' energy: -62.088
flat angles C4'-P-C4' energy: -76.598
flat angles P-C4'-P energy: -46.678
tors. eta vs tors. theta energy: -98.999
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -1181.212172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.212172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.952524 (E_RNA)
where:
Base-Base interactions energy: -823.117
where: short stacking energy: -335.477
Base-Backbone interact. energy: -2.570
local terms energy: -357.265804
where:
bonds (distance) C4'-P energy: -55.071
bonds (distance) P-C4' energy: -74.930
flat angles C4'-P-C4' energy: -77.691
flat angles P-C4'-P energy: -53.757
tors. eta vs tors. theta energy: -95.816
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -1164.274259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.274259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.111224 (E_RNA)
where:
Base-Base interactions energy: -823.600
where: short stacking energy: -331.534
Base-Backbone interact. energy: -0.024
local terms energy: -342.486718
where:
bonds (distance) C4'-P energy: -64.597
bonds (distance) P-C4' energy: -62.250
flat angles C4'-P-C4' energy: -72.065
flat angles P-C4'-P energy: -37.398
tors. eta vs tors. theta energy: -106.176
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: 7, replica: 3
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -1121.975679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.975679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.610662 (E_RNA)
where:
Base-Base interactions energy: -795.862
where: short stacking energy: -331.022
Base-Backbone interact. energy: -1.328
local terms energy: -327.421180
where:
bonds (distance) C4'-P energy: -60.486
bonds (distance) P-C4' energy: -49.524
flat angles C4'-P-C4' energy: -73.168
flat angles P-C4'-P energy: -51.162
tors. eta vs tors. theta energy: -93.081
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: 8, replica: 8
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -1031.811721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.811721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.818039 (E_RNA)
where:
Base-Base interactions energy: -749.925
where: short stacking energy: -296.334
Base-Backbone interact. energy: 0.301
local terms energy: -286.194493
where:
bonds (distance) C4'-P energy: -48.654
bonds (distance) P-C4' energy: -56.628
flat angles C4'-P-C4' energy: -55.861
flat angles P-C4'-P energy: -39.612
tors. eta vs tors. theta energy: -85.439
Dist. restrs. and SS energy: 4.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -1001.639344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.639344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.046993 (E_RNA)
where:
Base-Base interactions energy: -733.415
where: short stacking energy: -293.490
Base-Backbone interact. energy: -1.146
local terms energy: -274.486338
where:
bonds (distance) C4'-P energy: -44.428
bonds (distance) P-C4' energy: -47.872
flat angles C4'-P-C4' energy: -64.882
flat angles P-C4'-P energy: -34.401
tors. eta vs tors. theta energy: -82.903
Dist. restrs. and SS energy: 7.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -981.146010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.146010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.225478 (E_RNA)
where:
Base-Base interactions energy: -713.955
where: short stacking energy: -271.863
Base-Backbone interact. energy: 2.140
local terms energy: -275.410671
where:
bonds (distance) C4'-P energy: -58.287
bonds (distance) P-C4' energy: -46.925
flat angles C4'-P-C4' energy: -56.384
flat angles P-C4'-P energy: -38.578
tors. eta vs tors. theta energy: -75.238
Dist. restrs. and SS energy: 6.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1325.474071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.474071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.200341 (E_RNA)
where:
Base-Base interactions energy: -944.824
where: short stacking energy: -378.106
Base-Backbone interact. energy: -1.024
local terms energy: -381.352492
where:
bonds (distance) C4'-P energy: -63.409
bonds (distance) P-C4' energy: -71.235
flat angles C4'-P-C4' energy: -80.880
flat angles P-C4'-P energy: -53.041
tors. eta vs tors. theta energy: -112.787
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1276.737300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.737300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.361537 (E_RNA)
where:
Base-Base interactions energy: -907.155
where: short stacking energy: -373.093
Base-Backbone interact. energy: 0.130
local terms energy: -370.337081
where:
bonds (distance) C4'-P energy: -71.432
bonds (distance) P-C4' energy: -67.718
flat angles C4'-P-C4' energy: -70.164
flat angles P-C4'-P energy: -53.329
tors. eta vs tors. theta energy: -107.695
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: 3, replica: 5
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1239.948927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.948927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.613047 (E_RNA)
where:
Base-Base interactions energy: -890.410
where: short stacking energy: -362.767
Base-Backbone interact. energy: -1.055
local terms energy: -350.148226
where:
bonds (distance) C4'-P energy: -46.830
bonds (distance) P-C4' energy: -70.130
flat angles C4'-P-C4' energy: -75.915
flat angles P-C4'-P energy: -50.019
tors. eta vs tors. theta energy: -107.255
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: 4, replica: 4
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1207.080068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.080068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.323738 (E_RNA)
where:
Base-Base interactions energy: -858.536
where: short stacking energy: -359.322
Base-Backbone interact. energy: -1.931
local terms energy: -348.856226
where:
bonds (distance) C4'-P energy: -64.783
bonds (distance) P-C4' energy: -62.491
flat angles C4'-P-C4' energy: -75.345
flat angles P-C4'-P energy: -42.186
tors. eta vs tors. theta energy: -104.051
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1195.196880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.196880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.059330 (E_RNA)
where:
Base-Base interactions energy: -842.744
where: short stacking energy: -350.537
Base-Backbone interact. energy: -0.245
local terms energy: -354.069965
where:
bonds (distance) C4'-P energy: -63.682
bonds (distance) P-C4' energy: -66.418
flat angles C4'-P-C4' energy: -77.466
flat angles P-C4'-P energy: -42.207
tors. eta vs tors. theta energy: -104.297
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: 6, replica: 2
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -1141.387743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.387743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.234041 (E_RNA)
where:
Base-Base interactions energy: -802.344
where: short stacking energy: -332.717
Base-Backbone interact. energy: -2.009
local terms energy: -339.881426
where:
bonds (distance) C4'-P energy: -57.126
bonds (distance) P-C4' energy: -61.375
flat angles C4'-P-C4' energy: -69.689
flat angles P-C4'-P energy: -49.844
tors. eta vs tors. theta energy: -101.849
Dist. restrs. and SS energy: 2.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -1099.887267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.887267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.264668 (E_RNA)
where:
Base-Base interactions energy: -792.822
where: short stacking energy: -326.812
Base-Backbone interact. energy: -1.437
local terms energy: -308.005956
where:
bonds (distance) C4'-P energy: -59.227
bonds (distance) P-C4' energy: -48.376
flat angles C4'-P-C4' energy: -60.166
flat angles P-C4'-P energy: -48.740
tors. eta vs tors. theta energy: -91.497
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -1074.240934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.240934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.124263 (E_RNA)
where:
Base-Base interactions energy: -760.508
where: short stacking energy: -315.562
Base-Backbone interact. energy: 1.910
local terms energy: -318.526322
where:
bonds (distance) C4'-P energy: -58.126
bonds (distance) P-C4' energy: -58.174
flat angles C4'-P-C4' energy: -72.181
flat angles P-C4'-P energy: -48.598
tors. eta vs tors. theta energy: -81.447
Dist. restrs. and SS energy: 2.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -1020.865178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.865178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.962545 (E_RNA)
where:
Base-Base interactions energy: -714.119
where: short stacking energy: -274.157
Base-Backbone interact. energy: -1.975
local terms energy: -309.868555
where:
bonds (distance) C4'-P energy: -63.927
bonds (distance) P-C4' energy: -63.210
flat angles C4'-P-C4' energy: -63.689
flat angles P-C4'-P energy: -39.420
tors. eta vs tors. theta energy: -79.623
Dist. restrs. and SS energy: 5.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -989.407444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.407444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.748295 (E_RNA)
where:
Base-Base interactions energy: -704.731
where: short stacking energy: -277.288
Base-Backbone interact. energy: -1.803
local terms energy: -290.213987
where:
bonds (distance) C4'-P energy: -63.213
bonds (distance) P-C4' energy: -52.813
flat angles C4'-P-C4' energy: -62.321
flat angles P-C4'-P energy: -40.947
tors. eta vs tors. theta energy: -70.920
Dist. restrs. and SS energy: 7.341 (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: 7
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1330.649481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.649481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.325242 (E_RNA)
where:
Base-Base interactions energy: -948.821
where: short stacking energy: -382.340
Base-Backbone interact. energy: 0.268
local terms energy: -383.772119
where:
bonds (distance) C4'-P energy: -63.359
bonds (distance) P-C4' energy: -68.932
flat angles C4'-P-C4' energy: -77.418
flat angles P-C4'-P energy: -59.931
tors. eta vs tors. theta energy: -114.131
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: 2, replica: 1
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1279.329145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.329145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.067014 (E_RNA)
where:
Base-Base interactions energy: -916.522
where: short stacking energy: -375.414
Base-Backbone interact. energy: -1.475
local terms energy: -363.114540
where:
bonds (distance) C4'-P energy: -66.047
bonds (distance) P-C4' energy: -65.218
flat angles C4'-P-C4' energy: -75.250
flat angles P-C4'-P energy: -49.861
tors. eta vs tors. theta energy: -106.739
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1239.311754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.311754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.559845 (E_RNA)
where:
Base-Base interactions energy: -873.150
where: short stacking energy: -354.069
Base-Backbone interact. energy: -0.815
local terms energy: -366.595337
where:
bonds (distance) C4'-P energy: -71.270
bonds (distance) P-C4' energy: -66.290
flat angles C4'-P-C4' energy: -76.512
flat angles P-C4'-P energy: -50.220
tors. eta vs tors. theta energy: -102.304
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1193.414250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.414250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.492932 (E_RNA)
where:
Base-Base interactions energy: -845.007
where: short stacking energy: -350.717
Base-Backbone interact. energy: -0.809
local terms energy: -349.677000
where:
bonds (distance) C4'-P energy: -63.714
bonds (distance) P-C4' energy: -61.749
flat angles C4'-P-C4' energy: -72.568
flat angles P-C4'-P energy: -50.164
tors. eta vs tors. theta energy: -101.482
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1168.470970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.470970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.856615 (E_RNA)
where:
Base-Base interactions energy: -825.534
where: short stacking energy: -335.582
Base-Backbone interact. energy: -0.170
local terms energy: -344.152905
where:
bonds (distance) C4'-P energy: -61.819
bonds (distance) P-C4' energy: -60.740
flat angles C4'-P-C4' energy: -71.964
flat angles P-C4'-P energy: -50.525
tors. eta vs tors. theta energy: -99.105
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -1137.343925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.343925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.088431 (E_RNA)
where:
Base-Base interactions energy: -810.575
where: short stacking energy: -338.110
Base-Backbone interact. energy: 0.883
local terms energy: -330.396370
where:
bonds (distance) C4'-P energy: -42.471
bonds (distance) P-C4' energy: -69.434
flat angles C4'-P-C4' energy: -67.070
flat angles P-C4'-P energy: -53.210
tors. eta vs tors. theta energy: -98.212
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -1110.351596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.351596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.039695 (E_RNA)
where:
Base-Base interactions energy: -795.619
where: short stacking energy: -335.645
Base-Backbone interact. energy: -1.785
local terms energy: -318.635751
where:
bonds (distance) C4'-P energy: -56.683
bonds (distance) P-C4' energy: -53.068
flat angles C4'-P-C4' energy: -67.881
flat angles P-C4'-P energy: -49.232
tors. eta vs tors. theta energy: -91.771
Dist. restrs. and SS energy: 5.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -1075.972059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.162066 (E_RNA)
where:
Base-Base interactions energy: -767.734
where: short stacking energy: -299.176
Base-Backbone interact. energy: -2.970
local terms energy: -308.458289
where:
bonds (distance) C4'-P energy: -53.207
bonds (distance) P-C4' energy: -61.368
flat angles C4'-P-C4' energy: -65.239
flat angles P-C4'-P energy: -45.862
tors. eta vs tors. theta energy: -82.782
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: 9, replica: 8
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -1046.464311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.464311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.873857 (E_RNA)
where:
Base-Base interactions energy: -756.667
where: short stacking energy: -297.681
Base-Backbone interact. energy: -1.405
local terms energy: -290.802123
where:
bonds (distance) C4'-P energy: -50.517
bonds (distance) P-C4' energy: -53.212
flat angles C4'-P-C4' energy: -63.881
flat angles P-C4'-P energy: -43.720
tors. eta vs tors. theta energy: -79.472
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -951.676298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.676298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.507926 (E_RNA)
where:
Base-Base interactions energy: -689.761
where: short stacking energy: -285.750
Base-Backbone interact. energy: -0.510
local terms energy: -272.236463
where:
bonds (distance) C4'-P energy: -52.337
bonds (distance) P-C4' energy: -43.419
flat angles C4'-P-C4' energy: -57.338
flat angles P-C4'-P energy: -47.697
tors. eta vs tors. theta energy: -71.445
Dist. restrs. and SS energy: 10.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1324.726597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.726597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.905314 (E_RNA)
where:
Base-Base interactions energy: -949.917
where: short stacking energy: -372.484
Base-Backbone interact. energy: 1.567
local terms energy: -378.554959
where:
bonds (distance) C4'-P energy: -59.678
bonds (distance) P-C4' energy: -66.784
flat angles C4'-P-C4' energy: -85.160
flat angles P-C4'-P energy: -55.172
tors. eta vs tors. theta energy: -111.761
Dist. restrs. and SS energy: 2.179 (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: 110
Temperature: 0.950000
Total energy: -1264.462896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.462896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.835924 (E_RNA)
where:
Base-Base interactions energy: -909.437
where: short stacking energy: -360.968
Base-Backbone interact. energy: 1.588
local terms energy: -356.987214
where:
bonds (distance) C4'-P energy: -59.077
bonds (distance) P-C4' energy: -72.567
flat angles C4'-P-C4' energy: -71.405
flat angles P-C4'-P energy: -48.287
tors. eta vs tors. theta energy: -105.652
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: 5
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -1246.233825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.233825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.806224 (E_RNA)
where:
Base-Base interactions energy: -866.291
where: short stacking energy: -374.125
Base-Backbone interact. energy: 0.944
local terms energy: -382.460037
where:
bonds (distance) C4'-P energy: -66.253
bonds (distance) P-C4' energy: -71.352
flat angles C4'-P-C4' energy: -79.770
flat angles P-C4'-P energy: -56.262
tors. eta vs tors. theta energy: -108.823
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -1231.385209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.385209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.353163 (E_RNA)
where:
Base-Base interactions energy: -875.768
where: short stacking energy: -364.021
Base-Backbone interact. energy: -0.676
local terms energy: -356.909788
where:
bonds (distance) C4'-P energy: -64.817
bonds (distance) P-C4' energy: -56.963
flat angles C4'-P-C4' energy: -76.979
flat angles P-C4'-P energy: -50.710
tors. eta vs tors. theta energy: -107.439
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -1168.496727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.496727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.477979 (E_RNA)
where:
Base-Base interactions energy: -818.438
where: short stacking energy: -324.761
Base-Backbone interact. energy: -1.738
local terms energy: -350.302850
where:
bonds (distance) C4'-P energy: -59.382
bonds (distance) P-C4' energy: -74.113
flat angles C4'-P-C4' energy: -70.891
flat angles P-C4'-P energy: -50.216
tors. eta vs tors. theta energy: -95.702
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -1162.759120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.759120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.508314 (E_RNA)
where:
Base-Base interactions energy: -816.661
where: short stacking energy: -329.734
Base-Backbone interact. energy: -0.611
local terms energy: -350.334433
where:
bonds (distance) C4'-P energy: -65.966
bonds (distance) P-C4' energy: -60.803
flat angles C4'-P-C4' energy: -81.271
flat angles P-C4'-P energy: -47.909
tors. eta vs tors. theta energy: -94.386
Dist. restrs. and SS energy: 2.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -1065.877174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.877174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.811307 (E_RNA)
where:
Base-Base interactions energy: -769.510
where: short stacking energy: -311.925
Base-Backbone interact. energy: 0.162
local terms energy: -299.463265
where:
bonds (distance) C4'-P energy: -51.323
bonds (distance) P-C4' energy: -44.573
flat angles C4'-P-C4' energy: -70.433
flat angles P-C4'-P energy: -49.628
tors. eta vs tors. theta energy: -83.506
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: 8, replica: 2
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -1083.425916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.425916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.039270 (E_RNA)
where:
Base-Base interactions energy: -784.356
where: short stacking energy: -318.495
Base-Backbone interact. energy: -0.846
local terms energy: -299.837396
where:
bonds (distance) C4'-P energy: -52.571
bonds (distance) P-C4' energy: -60.332
flat angles C4'-P-C4' energy: -53.296
flat angles P-C4'-P energy: -43.207
tors. eta vs tors. theta energy: -90.432
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -1027.329220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.329220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.363605 (E_RNA)
where:
Base-Base interactions energy: -739.362
where: short stacking energy: -302.637
Base-Backbone interact. energy: 3.253
local terms energy: -295.254210
where:
bonds (distance) C4'-P energy: -52.424
bonds (distance) P-C4' energy: -50.670
flat angles C4'-P-C4' energy: -64.003
flat angles P-C4'-P energy: -43.457
tors. eta vs tors. theta energy: -84.700
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: 10, replica: 10
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -928.324092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.324092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.579920 (E_RNA)
where:
Base-Base interactions energy: -672.712
where: short stacking energy: -270.046
Base-Backbone interact. energy: 1.845
local terms energy: -264.713713
where:
bonds (distance) C4'-P energy: -45.422
bonds (distance) P-C4' energy: -59.645
flat angles C4'-P-C4' energy: -57.912
flat angles P-C4'-P energy: -28.746
tors. eta vs tors. theta energy: -72.989
Dist. restrs. and SS energy: 7.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1331.058879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.058879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.286370 (E_RNA)
where:
Base-Base interactions energy: -945.062
where: short stacking energy: -383.744
Base-Backbone interact. energy: -2.242
local terms energy: -384.981879
where:
bonds (distance) C4'-P energy: -73.399
bonds (distance) P-C4' energy: -69.764
flat angles C4'-P-C4' energy: -75.003
flat angles P-C4'-P energy: -59.503
tors. eta vs tors. theta energy: -107.312
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: 2, replica: 1
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1278.000054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.000054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.471959 (E_RNA)
where:
Base-Base interactions energy: -911.487
where: short stacking energy: -363.490
Base-Backbone interact. energy: -2.350
local terms energy: -366.562860
where:
bonds (distance) C4'-P energy: -56.506
bonds (distance) P-C4' energy: -69.602
flat angles C4'-P-C4' energy: -79.097
flat angles P-C4'-P energy: -59.747
tors. eta vs tors. theta energy: -101.610
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1226.240675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.240675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.979547 (E_RNA)
where:
Base-Base interactions energy: -861.674
where: short stacking energy: -359.330
Base-Backbone interact. energy: -0.594
local terms energy: -365.711921
where:
bonds (distance) C4'-P energy: -54.140
bonds (distance) P-C4' energy: -68.840
flat angles C4'-P-C4' energy: -84.918
flat angles P-C4'-P energy: -47.513
tors. eta vs tors. theta energy: -110.301
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -1234.566123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.595708 (E_RNA)
where:
Base-Base interactions energy: -875.733
where: short stacking energy: -360.015
Base-Backbone interact. energy: -1.907
local terms energy: -358.955901
where:
bonds (distance) C4'-P energy: -60.418
bonds (distance) P-C4' energy: -67.405
flat angles C4'-P-C4' energy: -68.185
flat angles P-C4'-P energy: -54.241
tors. eta vs tors. theta energy: -108.706
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -1178.080515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.080515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.964062 (E_RNA)
where:
Base-Base interactions energy: -831.114
where: short stacking energy: -358.841
Base-Backbone interact. energy: -2.672
local terms energy: -347.177986
where:
bonds (distance) C4'-P energy: -59.384
bonds (distance) P-C4' energy: -62.915
flat angles C4'-P-C4' energy: -73.670
flat angles P-C4'-P energy: -47.114
tors. eta vs tors. theta energy: -104.096
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: 6, replica: 4
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -1137.690435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.690435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.261686 (E_RNA)
where:
Base-Base interactions energy: -789.194
where: short stacking energy: -321.214
Base-Backbone interact. energy: 0.422
local terms energy: -351.489203
where:
bonds (distance) C4'-P energy: -64.639
bonds (distance) P-C4' energy: -64.058
flat angles C4'-P-C4' energy: -70.536
flat angles P-C4'-P energy: -48.605
tors. eta vs tors. theta energy: -103.652
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: 7, replica: 6
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -1052.925643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.925643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.232609 (E_RNA)
where:
Base-Base interactions energy: -783.926
where: short stacking energy: -316.391
Base-Backbone interact. energy: -0.916
local terms energy: -270.390672
where:
bonds (distance) C4'-P energy: -43.300
bonds (distance) P-C4' energy: -39.758
flat angles C4'-P-C4' energy: -56.361
flat angles P-C4'-P energy: -38.935
tors. eta vs tors. theta energy: -92.037
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -1110.023476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.023476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.909737 (E_RNA)
where:
Base-Base interactions energy: -795.897
where: short stacking energy: -334.452
Base-Backbone interact. energy: 1.033
local terms energy: -318.045792
where:
bonds (distance) C4'-P energy: -47.013
bonds (distance) P-C4' energy: -56.394
flat angles C4'-P-C4' energy: -68.355
flat angles P-C4'-P energy: -50.281
tors. eta vs tors. theta energy: -96.003
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -1009.728471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.728471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.987232 (E_RNA)
where:
Base-Base interactions energy: -723.979
where: short stacking energy: -280.970
Base-Backbone interact. energy: -0.498
local terms energy: -292.511022
where:
bonds (distance) C4'-P energy: -45.918
bonds (distance) P-C4' energy: -52.168
flat angles C4'-P-C4' energy: -70.066
flat angles P-C4'-P energy: -45.215
tors. eta vs tors. theta energy: -79.145
Dist. restrs. and SS energy: 7.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -966.144144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.144144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.137224 (E_RNA)
where:
Base-Base interactions energy: -689.584
where: short stacking energy: -278.318
Base-Backbone interact. energy: -1.264
local terms energy: -281.289708
where:
bonds (distance) C4'-P energy: -47.279
bonds (distance) P-C4' energy: -54.990
flat angles C4'-P-C4' energy: -72.461
flat angles P-C4'-P energy: -31.797
tors. eta vs tors. theta energy: -74.763
Dist. restrs. and SS energy: 5.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1326.692265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.692265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.759910 (E_RNA)
where:
Base-Base interactions energy: -949.735
where: short stacking energy: -391.448
Base-Backbone interact. energy: -1.717
local terms energy: -377.308469
where:
bonds (distance) C4'-P energy: -55.289
bonds (distance) P-C4' energy: -68.631
flat angles C4'-P-C4' energy: -77.066
flat angles P-C4'-P energy: -61.831
tors. eta vs tors. theta energy: -114.490
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1270.281576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.281576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.109354 (E_RNA)
where:
Base-Base interactions energy: -908.789
where: short stacking energy: -362.804
Base-Backbone interact. energy: 0.649
local terms energy: -362.969156
where:
bonds (distance) C4'-P energy: -61.499
bonds (distance) P-C4' energy: -69.497
flat angles C4'-P-C4' energy: -77.078
flat angles P-C4'-P energy: -55.029
tors. eta vs tors. theta energy: -99.865
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1233.322916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.322916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.179670 (E_RNA)
where:
Base-Base interactions energy: -864.613
where: short stacking energy: -359.804
Base-Backbone interact. energy: -0.455
local terms energy: -370.111802
where:
bonds (distance) C4'-P energy: -56.472
bonds (distance) P-C4' energy: -68.027
flat angles C4'-P-C4' energy: -82.232
flat angles P-C4'-P energy: -58.018
tors. eta vs tors. theta energy: -105.363
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -1206.848691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.848691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.650408 (E_RNA)
where:
Base-Base interactions energy: -848.518
where: short stacking energy: -351.732
Base-Backbone interact. energy: -0.263
local terms energy: -359.869132
where:
bonds (distance) C4'-P energy: -56.043
bonds (distance) P-C4' energy: -61.361
flat angles C4'-P-C4' energy: -78.170
flat angles P-C4'-P energy: -55.214
tors. eta vs tors. theta energy: -109.081
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -1170.909305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.909305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.718744 (E_RNA)
where:
Base-Base interactions energy: -838.667
where: short stacking energy: -324.050
Base-Backbone interact. energy: 0.656
local terms energy: -334.898323
where:
bonds (distance) C4'-P energy: -61.225
bonds (distance) P-C4' energy: -61.238
flat angles C4'-P-C4' energy: -77.719
flat angles P-C4'-P energy: -48.200
tors. eta vs tors. theta energy: -86.516
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -1163.717373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.717373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.598071 (E_RNA)
where:
Base-Base interactions energy: -826.559
where: short stacking energy: -327.789
Base-Backbone interact. energy: -0.148
local terms energy: -339.891397
where:
bonds (distance) C4'-P energy: -61.422
bonds (distance) P-C4' energy: -65.833
flat angles C4'-P-C4' energy: -66.043
flat angles P-C4'-P energy: -46.157
tors. eta vs tors. theta energy: -100.437
Dist. restrs. and SS energy: 2.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -1102.471299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.471299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.631882 (E_RNA)
where:
Base-Base interactions energy: -796.399
where: short stacking energy: -318.262
Base-Backbone interact. energy: -1.603
local terms energy: -306.630451
where:
bonds (distance) C4'-P energy: -38.937
bonds (distance) P-C4' energy: -59.013
flat angles C4'-P-C4' energy: -69.980
flat angles P-C4'-P energy: -50.676
tors. eta vs tors. theta energy: -88.025
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: 8, replica: 6
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -1039.018121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.018121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.362784 (E_RNA)
where:
Base-Base interactions energy: -740.149
where: short stacking energy: -284.672
Base-Backbone interact. energy: 0.144
local terms energy: -304.357726
where:
bonds (distance) C4'-P energy: -58.937
bonds (distance) P-C4' energy: -66.866
flat angles C4'-P-C4' energy: -67.776
flat angles P-C4'-P energy: -37.514
tors. eta vs tors. theta energy: -73.265
Dist. restrs. and SS energy: 5.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -1030.940445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.940445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.762155 (E_RNA)
where:
Base-Base interactions energy: -744.888
where: short stacking energy: -303.924
Base-Backbone interact. energy: 0.913
local terms energy: -290.786922
where:
bonds (distance) C4'-P energy: -56.604
bonds (distance) P-C4' energy: -53.890
flat angles C4'-P-C4' energy: -56.842
flat angles P-C4'-P energy: -36.557
tors. eta vs tors. theta energy: -86.895
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: 10
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -959.516250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.516250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.572232 (E_RNA)
where:
Base-Base interactions energy: -692.741
where: short stacking energy: -285.663
Base-Backbone interact. energy: -0.660
local terms energy: -279.171405
where:
bonds (distance) C4'-P energy: -43.359
bonds (distance) P-C4' energy: -46.205
flat angles C4'-P-C4' energy: -67.341
flat angles P-C4'-P energy: -44.022
tors. eta vs tors. theta energy: -78.245
Dist. restrs. and SS energy: 13.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1313.749134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.749134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.952145 (E_RNA)
where:
Base-Base interactions energy: -928.873
where: short stacking energy: -368.523
Base-Backbone interact. energy: -2.915
local terms energy: -384.164125
where:
bonds (distance) C4'-P energy: -74.501
bonds (distance) P-C4' energy: -65.433
flat angles C4'-P-C4' energy: -76.471
flat angles P-C4'-P energy: -55.819
tors. eta vs tors. theta energy: -111.939
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: 5
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1255.392782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.392782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.748322 (E_RNA)
where:
Base-Base interactions energy: -882.604
where: short stacking energy: -365.313
Base-Backbone interact. energy: -0.574
local terms energy: -374.570274
where:
bonds (distance) C4'-P energy: -70.929
bonds (distance) P-C4' energy: -70.472
flat angles C4'-P-C4' energy: -70.136
flat angles P-C4'-P energy: -58.744
tors. eta vs tors. theta energy: -104.290
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1218.028309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.028309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.939249 (E_RNA)
where:
Base-Base interactions energy: -870.292
where: short stacking energy: -358.594
Base-Backbone interact. energy: -1.789
local terms energy: -346.858454
where:
bonds (distance) C4'-P energy: -62.281
bonds (distance) P-C4' energy: -70.725
flat angles C4'-P-C4' energy: -72.143
flat angles P-C4'-P energy: -47.049
tors. eta vs tors. theta energy: -94.661
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1214.821662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.821662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.254815 (E_RNA)
where:
Base-Base interactions energy: -871.451
where: short stacking energy: -362.112
Base-Backbone interact. energy: -0.823
local terms energy: -343.980289
where:
bonds (distance) C4'-P energy: -54.876
bonds (distance) P-C4' energy: -50.230
flat angles C4'-P-C4' energy: -76.960
flat angles P-C4'-P energy: -53.796
tors. eta vs tors. theta energy: -108.118
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: 5, replica: 3
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -1168.228312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.228312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.409942 (E_RNA)
where:
Base-Base interactions energy: -840.013
where: short stacking energy: -339.422
Base-Backbone interact. energy: -1.401
local terms energy: -328.995205
where:
bonds (distance) C4'-P energy: -62.641
bonds (distance) P-C4' energy: -51.080
flat angles C4'-P-C4' energy: -76.236
flat angles P-C4'-P energy: -42.856
tors. eta vs tors. theta energy: -96.182
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: 6, replica: 4
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -1165.797477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.797477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.229902 (E_RNA)
where:
Base-Base interactions energy: -827.420
where: short stacking energy: -340.249
Base-Backbone interact. energy: -0.717
local terms energy: -341.092521
where:
bonds (distance) C4'-P energy: -60.105
bonds (distance) P-C4' energy: -65.885
flat angles C4'-P-C4' energy: -74.976
flat angles P-C4'-P energy: -40.749
tors. eta vs tors. theta energy: -99.376
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -1118.966560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.966560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.240239 (E_RNA)
where:
Base-Base interactions energy: -786.197
where: short stacking energy: -325.475
Base-Backbone interact. energy: -1.627
local terms energy: -332.416090
where:
bonds (distance) C4'-P energy: -57.379
bonds (distance) P-C4' energy: -62.405
flat angles C4'-P-C4' energy: -72.873
flat angles P-C4'-P energy: -44.661
tors. eta vs tors. theta energy: -95.097
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: 8, replica: 8
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -1065.374107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.374107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.613070 (E_RNA)
where:
Base-Base interactions energy: -765.437
where: short stacking energy: -318.131
Base-Backbone interact. energy: -0.393
local terms energy: -301.782214
where:
bonds (distance) C4'-P energy: -49.938
bonds (distance) P-C4' energy: -50.070
flat angles C4'-P-C4' energy: -71.506
flat angles P-C4'-P energy: -32.211
tors. eta vs tors. theta energy: -98.057
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -1031.726886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.726886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.189759 (E_RNA)
where:
Base-Base interactions energy: -717.163
where: short stacking energy: -287.916
Base-Backbone interact. energy: -1.296
local terms energy: -320.730784
where:
bonds (distance) C4'-P energy: -57.951
bonds (distance) P-C4' energy: -63.349
flat angles C4'-P-C4' energy: -77.832
flat angles P-C4'-P energy: -39.491
tors. eta vs tors. theta energy: -82.108
Dist. restrs. and SS energy: 7.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -977.351351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.351351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.954221 (E_RNA)
where:
Base-Base interactions energy: -715.525
where: short stacking energy: -276.322
Base-Backbone interact. energy: 2.494
local terms energy: -268.922763
where:
bonds (distance) C4'-P energy: -51.247
bonds (distance) P-C4' energy: -48.223
flat angles C4'-P-C4' energy: -50.668
flat angles P-C4'-P energy: -35.900
tors. eta vs tors. theta energy: -82.886
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: 114
Temperature: 0.900000
Total energy: -1317.158991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.158991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.731258 (E_RNA)
where:
Base-Base interactions energy: -945.523
where: short stacking energy: -385.791
Base-Backbone interact. energy: 0.238
local terms energy: -373.446013
where:
bonds (distance) C4'-P energy: -74.981
bonds (distance) P-C4' energy: -58.633
flat angles C4'-P-C4' energy: -76.550
flat angles P-C4'-P energy: -52.758
tors. eta vs tors. theta energy: -110.524
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1241.158896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.158896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.638471 (E_RNA)
where:
Base-Base interactions energy: -869.213
where: short stacking energy: -364.149
Base-Backbone interact. energy: -1.079
local terms energy: -373.346286
where:
bonds (distance) C4'-P energy: -65.701
bonds (distance) P-C4' energy: -71.542
flat angles C4'-P-C4' energy: -78.456
flat angles P-C4'-P energy: -50.673
tors. eta vs tors. theta energy: -106.975
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -1226.628984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.628984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.011610 (E_RNA)
where:
Base-Base interactions energy: -880.335
where: short stacking energy: -358.898
Base-Backbone interact. energy: -1.324
local terms energy: -345.352563
where:
bonds (distance) C4'-P energy: -63.288
bonds (distance) P-C4' energy: -61.099
flat angles C4'-P-C4' energy: -75.811
flat angles P-C4'-P energy: -46.221
tors. eta vs tors. theta energy: -98.933
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: 4, replica: 9
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1213.658113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.658113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.568302 (E_RNA)
where:
Base-Base interactions energy: -854.501
where: short stacking energy: -361.340
Base-Backbone interact. energy: -0.551
local terms energy: -360.516610
where:
bonds (distance) C4'-P energy: -66.909
bonds (distance) P-C4' energy: -61.316
flat angles C4'-P-C4' energy: -76.751
flat angles P-C4'-P energy: -50.391
tors. eta vs tors. theta energy: -105.149
Dist. restrs. and SS energy: 1.910 (S_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: 114
Temperature: 1.100000
Total energy: -1164.892743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.892743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.657638 (E_RNA)
where:
Base-Base interactions energy: -832.274
where: short stacking energy: -339.514
Base-Backbone interact. energy: -0.855
local terms energy: -334.527994
where:
bonds (distance) C4'-P energy: -58.223
bonds (distance) P-C4' energy: -59.139
flat angles C4'-P-C4' energy: -72.056
flat angles P-C4'-P energy: -49.046
tors. eta vs tors. theta energy: -96.064
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -1148.784984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.784984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.595222 (E_RNA)
where:
Base-Base interactions energy: -823.556
where: short stacking energy: -329.198
Base-Backbone interact. energy: -0.587
local terms energy: -329.451747
where:
bonds (distance) C4'-P energy: -61.624
bonds (distance) P-C4' energy: -60.714
flat angles C4'-P-C4' energy: -65.452
flat angles P-C4'-P energy: -41.027
tors. eta vs tors. theta energy: -100.635
Dist. restrs. and SS energy: 4.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -1095.048982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.048982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.657094 (E_RNA)
where:
Base-Base interactions energy: -779.531
where: short stacking energy: -305.460
Base-Backbone interact. energy: -0.995
local terms energy: -317.131130
where:
bonds (distance) C4'-P energy: -72.316
bonds (distance) P-C4' energy: -53.940
flat angles C4'-P-C4' energy: -64.324
flat angles P-C4'-P energy: -40.605
tors. eta vs tors. theta energy: -85.946
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -1085.087815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.087815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.298322 (E_RNA)
where:
Base-Base interactions energy: -769.291
where: short stacking energy: -318.370
Base-Backbone interact. energy: 1.561
local terms energy: -321.568393
where:
bonds (distance) C4'-P energy: -63.254
bonds (distance) P-C4' energy: -47.981
flat angles C4'-P-C4' energy: -66.570
flat angles P-C4'-P energy: -49.173
tors. eta vs tors. theta energy: -94.590
Dist. restrs. and SS energy: 4.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -997.391248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.391248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.008593 (E_RNA)
where:
Base-Base interactions energy: -726.940
where: short stacking energy: -279.156
Base-Backbone interact. energy: -0.532
local terms energy: -275.536436
where:
bonds (distance) C4'-P energy: -49.052
bonds (distance) P-C4' energy: -55.889
flat angles C4'-P-C4' energy: -66.683
flat angles P-C4'-P energy: -38.282
tors. eta vs tors. theta energy: -65.630
Dist. restrs. and SS energy: 5.617 (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: 6
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -932.127987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.127987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.248257 (E_RNA)
where:
Base-Base interactions energy: -666.930
where: short stacking energy: -262.843
Base-Backbone interact. energy: -0.254
local terms energy: -276.064139
where:
bonds (distance) C4'-P energy: -45.345
bonds (distance) P-C4' energy: -61.297
flat angles C4'-P-C4' energy: -63.624
flat angles P-C4'-P energy: -40.103
tors. eta vs tors. theta energy: -65.695
Dist. restrs. and SS energy: 11.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1338.261699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.261699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.964968 (E_RNA)
where:
Base-Base interactions energy: -944.137
where: short stacking energy: -382.228
Base-Backbone interact. energy: 1.714
local terms energy: -397.541663
where:
bonds (distance) C4'-P energy: -71.954
bonds (distance) P-C4' energy: -72.079
flat angles C4'-P-C4' energy: -80.782
flat angles P-C4'-P energy: -58.220
tors. eta vs tors. theta energy: -114.506
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: 2, replica: 5
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1261.138370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.138370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.866508 (E_RNA)
where:
Base-Base interactions energy: -877.356
where: short stacking energy: -376.276
Base-Backbone interact. energy: -0.731
local terms energy: -384.779332
where:
bonds (distance) C4'-P energy: -58.766
bonds (distance) P-C4' energy: -73.682
flat angles C4'-P-C4' energy: -79.189
flat angles P-C4'-P energy: -63.173
tors. eta vs tors. theta energy: -109.969
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1221.990364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.990364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.985265 (E_RNA)
where:
Base-Base interactions energy: -880.201
where: short stacking energy: -366.716
Base-Backbone interact. energy: -1.453
local terms energy: -341.330583
where:
bonds (distance) C4'-P energy: -66.581
bonds (distance) P-C4' energy: -63.671
flat angles C4'-P-C4' energy: -67.537
flat angles P-C4'-P energy: -48.423
tors. eta vs tors. theta energy: -95.119
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1218.086629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.086629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.437454 (E_RNA)
where:
Base-Base interactions energy: -869.334
where: short stacking energy: -359.657
Base-Backbone interact. energy: -2.280
local terms energy: -348.823610
where:
bonds (distance) C4'-P energy: -61.071
bonds (distance) P-C4' energy: -55.647
flat angles C4'-P-C4' energy: -77.078
flat angles P-C4'-P energy: -51.150
tors. eta vs tors. theta energy: -103.877
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: 5, replica: 4
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -1170.132024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.132024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.981757 (E_RNA)
where:
Base-Base interactions energy: -836.729
where: short stacking energy: -338.641
Base-Backbone interact. energy: 0.330
local terms energy: -335.582416
where:
bonds (distance) C4'-P energy: -55.609
bonds (distance) P-C4' energy: -61.818
flat angles C4'-P-C4' energy: -72.554
flat angles P-C4'-P energy: -46.801
tors. eta vs tors. theta energy: -98.800
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: 6, replica: 3
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -1157.591520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.591520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.250675 (E_RNA)
where:
Base-Base interactions energy: -829.096
where: short stacking energy: -331.479
Base-Backbone interact. energy: -0.155
local terms energy: -331.638959
where:
bonds (distance) C4'-P energy: -66.347
bonds (distance) P-C4' energy: -52.588
flat angles C4'-P-C4' energy: -66.070
flat angles P-C4'-P energy: -52.214
tors. eta vs tors. theta energy: -94.420
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -1130.429822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.429822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.834701 (E_RNA)
where:
Base-Base interactions energy: -791.405
where: short stacking energy: -341.233
Base-Backbone interact. energy: -1.082
local terms energy: -340.347694
where:
bonds (distance) C4'-P energy: -62.570
bonds (distance) P-C4' energy: -67.139
flat angles C4'-P-C4' energy: -66.638
flat angles P-C4'-P energy: -44.575
tors. eta vs tors. theta energy: -99.426
Dist. restrs. and SS energy: 2.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -1067.960617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.960617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.079406 (E_RNA)
where:
Base-Base interactions energy: -773.554
where: short stacking energy: -305.813
Base-Backbone interact. energy: -1.404
local terms energy: -295.122042
where:
bonds (distance) C4'-P energy: -41.724
bonds (distance) P-C4' energy: -53.318
flat angles C4'-P-C4' energy: -73.562
flat angles P-C4'-P energy: -41.955
tors. eta vs tors. theta energy: -84.562
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: 9, replica: 10
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -997.678185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.678185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.096745 (E_RNA)
where:
Base-Base interactions energy: -715.233
where: short stacking energy: -282.355
Base-Backbone interact. energy: -1.797
local terms energy: -289.066874
where:
bonds (distance) C4'-P energy: -52.483
bonds (distance) P-C4' energy: -52.772
flat angles C4'-P-C4' energy: -64.342
flat angles P-C4'-P energy: -38.896
tors. eta vs tors. theta energy: -80.574
Dist. restrs. and SS energy: 8.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -987.476958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.476958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.978427 (E_RNA)
where:
Base-Base interactions energy: -718.336
where: short stacking energy: -285.880
Base-Backbone interact. energy: 1.929
local terms energy: -273.571527
where:
bonds (distance) C4'-P energy: -53.890
bonds (distance) P-C4' energy: -40.578
flat angles C4'-P-C4' energy: -69.622
flat angles P-C4'-P energy: -37.983
tors. eta vs tors. theta energy: -71.498
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: 5
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1263.110958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.110958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.179167 (E_RNA)
where:
Base-Base interactions energy: -897.560
where: short stacking energy: -372.549
Base-Backbone interact. energy: 1.482
local terms energy: -370.101521
where:
bonds (distance) C4'-P energy: -62.694
bonds (distance) P-C4' energy: -69.010
flat angles C4'-P-C4' energy: -81.425
flat angles P-C4'-P energy: -52.856
tors. eta vs tors. theta energy: -104.117
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: 2, replica: 7
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1303.863317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.863317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.729178 (E_RNA)
where:
Base-Base interactions energy: -922.208
where: short stacking energy: -381.921
Base-Backbone interact. energy: -3.065
local terms energy: -380.455906
where:
bonds (distance) C4'-P energy: -67.796
bonds (distance) P-C4' energy: -64.402
flat angles C4'-P-C4' energy: -79.200
flat angles P-C4'-P energy: -51.507
tors. eta vs tors. theta energy: -117.551
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1244.115236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.115236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.259532 (E_RNA)
where:
Base-Base interactions energy: -877.916
where: short stacking energy: -377.963
Base-Backbone interact. energy: -0.620
local terms energy: -366.723545
where:
bonds (distance) C4'-P energy: -53.395
bonds (distance) P-C4' energy: -69.819
flat angles C4'-P-C4' energy: -80.205
flat angles P-C4'-P energy: -52.884
tors. eta vs tors. theta energy: -110.421
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1177.516299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.516299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.180258 (E_RNA)
where:
Base-Base interactions energy: -838.155
where: short stacking energy: -336.411
Base-Backbone interact. energy: -0.108
local terms energy: -340.917533
where:
bonds (distance) C4'-P energy: -55.825
bonds (distance) P-C4' energy: -66.333
flat angles C4'-P-C4' energy: -68.694
flat angles P-C4'-P energy: -50.268
tors. eta vs tors. theta energy: -99.799
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: 5, replica: 4
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -1166.513458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.513458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.252583 (E_RNA)
where:
Base-Base interactions energy: -832.141
where: short stacking energy: -331.724
Base-Backbone interact. energy: -0.920
local terms energy: -335.191881
where:
bonds (distance) C4'-P energy: -56.983
bonds (distance) P-C4' energy: -63.810
flat angles C4'-P-C4' energy: -71.424
flat angles P-C4'-P energy: -45.997
tors. eta vs tors. theta energy: -96.977
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -1129.735995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.735995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.559825 (E_RNA)
where:
Base-Base interactions energy: -806.524
where: short stacking energy: -313.687
Base-Backbone interact. energy: 0.238
local terms energy: -327.273745
where:
bonds (distance) C4'-P energy: -53.738
bonds (distance) P-C4' energy: -62.022
flat angles C4'-P-C4' energy: -73.414
flat angles P-C4'-P energy: -46.088
tors. eta vs tors. theta energy: -92.011
Dist. restrs. and SS energy: 3.824 (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: 2
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -1111.497570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.497570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.089331 (E_RNA)
where:
Base-Base interactions energy: -805.045
where: short stacking energy: -321.529
Base-Backbone interact. energy: 0.572
local terms energy: -308.616260
where:
bonds (distance) C4'-P energy: -45.500
bonds (distance) P-C4' energy: -59.032
flat angles C4'-P-C4' energy: -60.719
flat angles P-C4'-P energy: -48.140
tors. eta vs tors. theta energy: -95.225
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -1072.718638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.718638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.716022 (E_RNA)
where:
Base-Base interactions energy: -767.681
where: short stacking energy: -294.573
Base-Backbone interact. energy: -2.272
local terms energy: -305.762819
where:
bonds (distance) C4'-P energy: -58.362
bonds (distance) P-C4' energy: -51.243
flat angles C4'-P-C4' energy: -69.051
flat angles P-C4'-P energy: -40.906
tors. eta vs tors. theta energy: -86.201
Dist. restrs. and SS energy: 2.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -986.239501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.239501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.845009 (E_RNA)
where:
Base-Base interactions energy: -707.103
where: short stacking energy: -268.508
Base-Backbone interact. energy: 0.332
local terms energy: -285.074912
where:
bonds (distance) C4'-P energy: -58.252
bonds (distance) P-C4' energy: -52.450
flat angles C4'-P-C4' energy: -58.895
flat angles P-C4'-P energy: -40.591
tors. eta vs tors. theta energy: -74.886
Dist. restrs. and SS energy: 5.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -998.353591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.353591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.692359 (E_RNA)
where:
Base-Base interactions energy: -730.681
where: short stacking energy: -285.468
Base-Backbone interact. energy: -0.547
local terms energy: -271.464724
where:
bonds (distance) C4'-P energy: -42.113
bonds (distance) P-C4' energy: -43.893
flat angles C4'-P-C4' energy: -62.084
flat angles P-C4'-P energy: -51.002
tors. eta vs tors. theta energy: -72.373
Dist. restrs. and SS energy: 4.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1290.952506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.952506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.905714 (E_RNA)
where:
Base-Base interactions energy: -901.916
where: short stacking energy: -384.219
Base-Backbone interact. energy: -1.085
local terms energy: -389.904969
where:
bonds (distance) C4'-P energy: -68.061
bonds (distance) P-C4' energy: -67.119
flat angles C4'-P-C4' energy: -81.542
flat angles P-C4'-P energy: -60.168
tors. eta vs tors. theta energy: -113.015
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: 2, replica: 7
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1304.116896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.116896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.832886 (E_RNA)
where:
Base-Base interactions energy: -929.184
where: short stacking energy: -387.037
Base-Backbone interact. energy: -2.359
local terms energy: -374.467947
where:
bonds (distance) C4'-P energy: -56.932
bonds (distance) P-C4' energy: -68.126
flat angles C4'-P-C4' energy: -77.912
flat angles P-C4'-P energy: -55.068
tors. eta vs tors. theta energy: -116.429
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1230.934373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.934373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.518597 (E_RNA)
where:
Base-Base interactions energy: -857.897
where: short stacking energy: -373.993
Base-Backbone interact. energy: 0.867
local terms energy: -377.488768
where:
bonds (distance) C4'-P energy: -58.220
bonds (distance) P-C4' energy: -67.497
flat angles C4'-P-C4' energy: -81.362
flat angles P-C4'-P energy: -55.169
tors. eta vs tors. theta energy: -115.241
Dist. restrs. and SS energy: 3.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1172.809865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.809865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.211257 (E_RNA)
where:
Base-Base interactions energy: -843.220
where: short stacking energy: -339.886
Base-Backbone interact. energy: -0.721
local terms energy: -331.270788
where:
bonds (distance) C4'-P energy: -61.345
bonds (distance) P-C4' energy: -64.694
flat angles C4'-P-C4' energy: -65.240
flat angles P-C4'-P energy: -47.819
tors. eta vs tors. theta energy: -92.173
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -1165.028939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.028939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.675939 (E_RNA)
where:
Base-Base interactions energy: -822.434
where: short stacking energy: -345.071
Base-Backbone interact. energy: -0.145
local terms energy: -345.096632
where:
bonds (distance) C4'-P energy: -59.357
bonds (distance) P-C4' energy: -64.237
flat angles C4'-P-C4' energy: -65.765
flat angles P-C4'-P energy: -55.225
tors. eta vs tors. theta energy: -100.512
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -1140.768309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.768309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.971972 (E_RNA)
where:
Base-Base interactions energy: -809.640
where: short stacking energy: -320.015
Base-Backbone interact. energy: 0.400
local terms energy: -333.732519
where:
bonds (distance) C4'-P energy: -51.764
bonds (distance) P-C4' energy: -59.374
flat angles C4'-P-C4' energy: -68.262
flat angles P-C4'-P energy: -57.321
tors. eta vs tors. theta energy: -97.012
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: 7, replica: 2
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -1110.222073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.222073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.975523 (E_RNA)
where:
Base-Base interactions energy: -803.653
where: short stacking energy: -336.060
Base-Backbone interact. energy: -0.829
local terms energy: -308.493303
where:
bonds (distance) C4'-P energy: -36.143
bonds (distance) P-C4' energy: -62.372
flat angles C4'-P-C4' energy: -71.958
flat angles P-C4'-P energy: -51.429
tors. eta vs tors. theta energy: -86.591
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: 8, replica: 8
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -1072.521513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.521513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.438828 (E_RNA)
where:
Base-Base interactions energy: -751.878
where: short stacking energy: -310.069
Base-Backbone interact. energy: -1.219
local terms energy: -324.341800
where:
bonds (distance) C4'-P energy: -54.482
bonds (distance) P-C4' energy: -66.336
flat angles C4'-P-C4' energy: -77.717
flat angles P-C4'-P energy: -34.363
tors. eta vs tors. theta energy: -91.444
Dist. restrs. and SS energy: 4.917 (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: 10
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -986.531933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.531933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.414599 (E_RNA)
where:
Base-Base interactions energy: -719.222
where: short stacking energy: -275.847
Base-Backbone interact. energy: 0.184
local terms energy: -274.376161
where:
bonds (distance) C4'-P energy: -46.183
bonds (distance) P-C4' energy: -53.675
flat angles C4'-P-C4' energy: -63.454
flat angles P-C4'-P energy: -32.097
tors. eta vs tors. theta energy: -78.967
Dist. restrs. and SS energy: 6.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -1020.409717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.409717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.381136 (E_RNA)
where:
Base-Base interactions energy: -729.379
where: short stacking energy: -284.807
Base-Backbone interact. energy: 0.112
local terms energy: -294.114538
where:
bonds (distance) C4'-P energy: -52.567
bonds (distance) P-C4' energy: -60.621
flat angles C4'-P-C4' energy: -60.088
flat angles P-C4'-P energy: -40.718
tors. eta vs tors. theta energy: -80.120
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1319.427927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.427927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.145970 (E_RNA)
where:
Base-Base interactions energy: -936.497
where: short stacking energy: -392.541
Base-Backbone interact. energy: -1.787
local terms energy: -382.861590
where:
bonds (distance) C4'-P energy: -69.350
bonds (distance) P-C4' energy: -72.741
flat angles C4'-P-C4' energy: -75.293
flat angles P-C4'-P energy: -49.229
tors. eta vs tors. theta energy: -116.248
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1252.808681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.808681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.272874 (E_RNA)
where:
Base-Base interactions energy: -882.673
where: short stacking energy: -362.979
Base-Backbone interact. energy: -1.423
local terms energy: -371.176953
where:
bonds (distance) C4'-P energy: -57.615
bonds (distance) P-C4' energy: -71.413
flat angles C4'-P-C4' energy: -72.072
flat angles P-C4'-P energy: -56.687
tors. eta vs tors. theta energy: -113.389
Dist. restrs. and SS energy: 2.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1229.773511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.773511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.508237 (E_RNA)
where:
Base-Base interactions energy: -875.094
where: short stacking energy: -374.739
Base-Backbone interact. energy: -0.432
local terms energy: -355.982347
where:
bonds (distance) C4'-P energy: -61.925
bonds (distance) P-C4' energy: -53.369
flat angles C4'-P-C4' energy: -76.208
flat angles P-C4'-P energy: -60.152
tors. eta vs tors. theta energy: -104.329
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: 4, replica: 1
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1189.602915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.602915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.882241 (E_RNA)
where:
Base-Base interactions energy: -855.368
where: short stacking energy: -346.625
Base-Backbone interact. energy: 0.074
local terms energy: -336.355044
where:
bonds (distance) C4'-P energy: -51.354
bonds (distance) P-C4' energy: -62.875
flat angles C4'-P-C4' energy: -78.421
flat angles P-C4'-P energy: -53.011
tors. eta vs tors. theta energy: -90.695
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -1165.823685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.823685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.147295 (E_RNA)
where:
Base-Base interactions energy: -827.511
where: short stacking energy: -338.995
Base-Backbone interact. energy: -1.027
local terms energy: -339.609054
where:
bonds (distance) C4'-P energy: -55.122
bonds (distance) P-C4' energy: -68.007
flat angles C4'-P-C4' energy: -67.880
flat angles P-C4'-P energy: -46.166
tors. eta vs tors. theta energy: -102.433
Dist. restrs. and SS energy: 2.324 (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: 4
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -1148.627489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.627489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.746536 (E_RNA)
where:
Base-Base interactions energy: -800.185
where: short stacking energy: -308.695
Base-Backbone interact. energy: -2.378
local terms energy: -347.183516
where:
bonds (distance) C4'-P energy: -59.602
bonds (distance) P-C4' energy: -68.419
flat angles C4'-P-C4' energy: -72.247
flat angles P-C4'-P energy: -46.534
tors. eta vs tors. theta energy: -100.382
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: 7, replica: 8
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -1110.022219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.022219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.503736 (E_RNA)
where:
Base-Base interactions energy: -786.961
where: short stacking energy: -310.234
Base-Backbone interact. energy: -0.676
local terms energy: -324.867649
where:
bonds (distance) C4'-P energy: -59.451
bonds (distance) P-C4' energy: -64.097
flat angles C4'-P-C4' energy: -71.974
flat angles P-C4'-P energy: -42.459
tors. eta vs tors. theta energy: -86.887
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: 8, replica: 2
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -1089.148854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.148854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.095304 (E_RNA)
where:
Base-Base interactions energy: -772.487
where: short stacking energy: -292.779
Base-Backbone interact. energy: 0.623
local terms energy: -322.230601
where:
bonds (distance) C4'-P energy: -49.346
bonds (distance) P-C4' energy: -69.479
flat angles C4'-P-C4' energy: -69.824
flat angles P-C4'-P energy: -45.962
tors. eta vs tors. theta energy: -87.620
Dist. restrs. and SS energy: 4.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -1051.805592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.805592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.832261 (E_RNA)
where:
Base-Base interactions energy: -765.332
where: short stacking energy: -316.742
Base-Backbone interact. energy: 2.276
local terms energy: -298.776648
where:
bonds (distance) C4'-P energy: -54.511
bonds (distance) P-C4' energy: -56.870
flat angles C4'-P-C4' energy: -63.992
flat angles P-C4'-P energy: -35.928
tors. eta vs tors. theta energy: -87.475
Dist. restrs. and SS energy: 10.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -983.286880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.286880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.890719 (E_RNA)
where:
Base-Base interactions energy: -727.514
where: short stacking energy: -297.717
Base-Backbone interact. energy: 4.226
local terms energy: -268.602615
where:
bonds (distance) C4'-P energy: -40.785
bonds (distance) P-C4' energy: -52.170
flat angles C4'-P-C4' energy: -58.884
flat angles P-C4'-P energy: -36.081
tors. eta vs tors. theta energy: -80.683
Dist. restrs. and SS energy: 8.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1333.447143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.447143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.475108 (E_RNA)
where:
Base-Base interactions energy: -949.663
where: short stacking energy: -390.748
Base-Backbone interact. energy: -0.483
local terms energy: -385.329088
where:
bonds (distance) C4'-P energy: -72.603
bonds (distance) P-C4' energy: -68.829
flat angles C4'-P-C4' energy: -76.286
flat angles P-C4'-P energy: -53.578
tors. eta vs tors. theta energy: -114.032
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: 2, replica: 5
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1255.570825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.570825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.438145 (E_RNA)
where:
Base-Base interactions energy: -875.645
where: short stacking energy: -367.898
Base-Backbone interact. energy: -0.553
local terms energy: -381.240749
where:
bonds (distance) C4'-P energy: -67.589
bonds (distance) P-C4' energy: -70.303
flat angles C4'-P-C4' energy: -82.094
flat angles P-C4'-P energy: -56.668
tors. eta vs tors. theta energy: -104.586
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1226.006348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.006348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.183965 (E_RNA)
where:
Base-Base interactions energy: -879.111
where: short stacking energy: -372.267
Base-Backbone interact. energy: 1.468
local terms energy: -349.541175
where:
bonds (distance) C4'-P energy: -53.231
bonds (distance) P-C4' energy: -64.905
flat angles C4'-P-C4' energy: -73.206
flat angles P-C4'-P energy: -48.765
tors. eta vs tors. theta energy: -109.435
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: 1
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1158.587507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.587507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.164577 (E_RNA)
where:
Base-Base interactions energy: -830.298
where: short stacking energy: -333.312
Base-Backbone interact. energy: -2.854
local terms energy: -330.012126
where:
bonds (distance) C4'-P energy: -65.026
bonds (distance) P-C4' energy: -68.401
flat angles C4'-P-C4' energy: -68.102
flat angles P-C4'-P energy: -47.357
tors. eta vs tors. theta energy: -81.126
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: 5, replica: 3
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -1166.121375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.121375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.435724 (E_RNA)
where:
Base-Base interactions energy: -817.638
where: short stacking energy: -339.386
Base-Backbone interact. energy: 2.794
local terms energy: -353.591562
where:
bonds (distance) C4'-P energy: -63.442
bonds (distance) P-C4' energy: -63.234
flat angles C4'-P-C4' energy: -72.410
flat angles P-C4'-P energy: -56.215
tors. eta vs tors. theta energy: -98.290
Dist. restrs. and SS energy: 2.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -1142.766660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.766660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.856856 (E_RNA)
where:
Base-Base interactions energy: -810.991
where: short stacking energy: -334.230
Base-Backbone interact. energy: -3.168
local terms energy: -330.698051
where:
bonds (distance) C4'-P energy: -52.764
bonds (distance) P-C4' energy: -59.988
flat angles C4'-P-C4' energy: -71.615
flat angles P-C4'-P energy: -48.660
tors. eta vs tors. theta energy: -97.672
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -1067.725602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.725602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.858325 (E_RNA)
where:
Base-Base interactions energy: -786.774
where: short stacking energy: -310.344
Base-Backbone interact. energy: 0.003
local terms energy: -283.087703
where:
bonds (distance) C4'-P energy: -61.609
bonds (distance) P-C4' energy: -41.149
flat angles C4'-P-C4' energy: -60.750
flat angles P-C4'-P energy: -36.302
tors. eta vs tors. theta energy: -83.277
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: 8, replica: 6
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -1046.367388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.367388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.778136 (E_RNA)
where:
Base-Base interactions energy: -758.023
where: short stacking energy: -302.220
Base-Backbone interact. energy: -1.314
local terms energy: -296.441178
where:
bonds (distance) C4'-P energy: -49.622
bonds (distance) P-C4' energy: -53.758
flat angles C4'-P-C4' energy: -70.723
flat angles P-C4'-P energy: -34.024
tors. eta vs tors. theta energy: -88.314
Dist. restrs. and SS energy: 9.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -1065.389822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.389822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.478887 (E_RNA)
where:
Base-Base interactions energy: -784.646
where: short stacking energy: -303.169
Base-Backbone interact. energy: -0.627
local terms energy: -282.205765
where:
bonds (distance) C4'-P energy: -37.722
bonds (distance) P-C4' energy: -55.080
flat angles C4'-P-C4' energy: -65.464
flat angles P-C4'-P energy: -36.369
tors. eta vs tors. theta energy: -87.570
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -980.951622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.951622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.211444 (E_RNA)
where:
Base-Base interactions energy: -707.495
where: short stacking energy: -257.175
Base-Backbone interact. energy: -1.392
local terms energy: -275.324320
where:
bonds (distance) C4'-P energy: -45.232
bonds (distance) P-C4' energy: -42.304
flat angles C4'-P-C4' energy: -66.505
flat angles P-C4'-P energy: -43.231
tors. eta vs tors. theta energy: -78.052
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: 1, replica: 7
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1324.504192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.504192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.476347 (E_RNA)
where:
Base-Base interactions energy: -943.864
where: short stacking energy: -401.022
Base-Backbone interact. energy: -1.744
local terms energy: -381.957033
where:
bonds (distance) C4'-P energy: -61.284
bonds (distance) P-C4' energy: -70.399
flat angles C4'-P-C4' energy: -77.411
flat angles P-C4'-P energy: -59.805
tors. eta vs tors. theta energy: -113.058
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1239.043915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.043915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.871291 (E_RNA)
where:
Base-Base interactions energy: -866.981
where: short stacking energy: -372.636
Base-Backbone interact. energy: -1.105
local terms energy: -373.785853
where:
bonds (distance) C4'-P energy: -61.721
bonds (distance) P-C4' energy: -78.215
flat angles C4'-P-C4' energy: -73.392
flat angles P-C4'-P energy: -57.684
tors. eta vs tors. theta energy: -102.774
Dist. restrs. and SS energy: 2.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1252.854005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.854005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.182067 (E_RNA)
where:
Base-Base interactions energy: -872.085
where: short stacking energy: -358.665
Base-Backbone interact. energy: -2.236
local terms energy: -380.860645
where:
bonds (distance) C4'-P energy: -66.462
bonds (distance) P-C4' energy: -72.085
flat angles C4'-P-C4' energy: -79.502
flat angles P-C4'-P energy: -54.035
tors. eta vs tors. theta energy: -108.777
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -1184.573271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.573271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.533136 (E_RNA)
where:
Base-Base interactions energy: -848.663
where: short stacking energy: -327.017
Base-Backbone interact. energy: -0.861
local terms energy: -336.008506
where:
bonds (distance) C4'-P energy: -68.661
bonds (distance) P-C4' energy: -62.190
flat angles C4'-P-C4' energy: -71.806
flat angles P-C4'-P energy: -48.245
tors. eta vs tors. theta energy: -85.107
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -1171.271794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.271794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.715265 (E_RNA)
where:
Base-Base interactions energy: -825.725
where: short stacking energy: -326.715
Base-Backbone interact. energy: -2.642
local terms energy: -345.388120
where:
bonds (distance) C4'-P energy: -63.888
bonds (distance) P-C4' energy: -65.536
flat angles C4'-P-C4' energy: -74.649
flat angles P-C4'-P energy: -49.006
tors. eta vs tors. theta energy: -92.309
Dist. restrs. and SS energy: 2.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -1130.750952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.750952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.457734 (E_RNA)
where:
Base-Base interactions energy: -818.025
where: short stacking energy: -321.704
Base-Backbone interact. energy: 0.058
local terms energy: -313.490952
where:
bonds (distance) C4'-P energy: -50.161
bonds (distance) P-C4' energy: -57.575
flat angles C4'-P-C4' energy: -70.203
flat angles P-C4'-P energy: -44.179
tors. eta vs tors. theta energy: -91.373
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: 8
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -1054.554456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.554456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.911142 (E_RNA)
where:
Base-Base interactions energy: -760.294
where: short stacking energy: -311.606
Base-Backbone interact. energy: -0.362
local terms energy: -297.255518
where:
bonds (distance) C4'-P energy: -60.632
bonds (distance) P-C4' energy: -58.169
flat angles C4'-P-C4' energy: -65.067
flat angles P-C4'-P energy: -29.824
tors. eta vs tors. theta energy: -83.564
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -1074.994403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.994403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.402324 (E_RNA)
where:
Base-Base interactions energy: -767.864
where: short stacking energy: -302.436
Base-Backbone interact. energy: -0.943
local terms energy: -310.595440
where:
bonds (distance) C4'-P energy: -46.974
bonds (distance) P-C4' energy: -58.934
flat angles C4'-P-C4' energy: -67.169
flat angles P-C4'-P energy: -44.126
tors. eta vs tors. theta energy: -93.392
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -1053.548127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.548127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.609593 (E_RNA)
where:
Base-Base interactions energy: -745.393
where: short stacking energy: -295.999
Base-Backbone interact. energy: 1.288
local terms energy: -311.504782
where:
bonds (distance) C4'-P energy: -46.046
bonds (distance) P-C4' energy: -62.026
flat angles C4'-P-C4' energy: -67.071
flat angles P-C4'-P energy: -58.003
tors. eta vs tors. theta energy: -78.358
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -946.484008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.484008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.544488 (E_RNA)
where:
Base-Base interactions energy: -661.097
where: short stacking energy: -253.902
Base-Backbone interact. energy: 1.466
local terms energy: -291.913752
where:
bonds (distance) C4'-P energy: -51.790
bonds (distance) P-C4' energy: -67.538
flat angles C4'-P-C4' energy: -57.182
flat angles P-C4'-P energy: -41.102
tors. eta vs tors. theta energy: -74.301
Dist. restrs. and SS energy: 5.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1327.017419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.017419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.168976 (E_RNA)
where:
Base-Base interactions energy: -942.284
where: short stacking energy: -379.306
Base-Backbone interact. energy: -2.740
local terms energy: -384.492784
where:
bonds (distance) C4'-P energy: -67.419
bonds (distance) P-C4' energy: -67.072
flat angles C4'-P-C4' energy: -75.121
flat angles P-C4'-P energy: -57.656
tors. eta vs tors. theta energy: -117.224
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1238.752748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.752748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.040666 (E_RNA)
where:
Base-Base interactions energy: -866.208
where: short stacking energy: -357.909
Base-Backbone interact. energy: -0.320
local terms energy: -374.511844
where:
bonds (distance) C4'-P energy: -70.664
bonds (distance) P-C4' energy: -68.321
flat angles C4'-P-C4' energy: -75.603
flat angles P-C4'-P energy: -48.615
tors. eta vs tors. theta energy: -111.309
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1229.592553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.592553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.888692 (E_RNA)
where:
Base-Base interactions energy: -867.158
where: short stacking energy: -355.995
Base-Backbone interact. energy: -0.523
local terms energy: -364.207599
where:
bonds (distance) C4'-P energy: -70.852
bonds (distance) P-C4' energy: -62.110
flat angles C4'-P-C4' energy: -66.930
flat angles P-C4'-P energy: -57.036
tors. eta vs tors. theta energy: -107.280
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: 4, replica: 1
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1197.618589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.618589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.100244 (E_RNA)
where:
Base-Base interactions energy: -853.645
where: short stacking energy: -340.970
Base-Backbone interact. energy: -1.468
local terms energy: -342.986965
where:
bonds (distance) C4'-P energy: -62.897
bonds (distance) P-C4' energy: -68.920
flat angles C4'-P-C4' energy: -73.010
flat angles P-C4'-P energy: -42.859
tors. eta vs tors. theta energy: -95.301
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -1182.830346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.830346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.416908 (E_RNA)
where:
Base-Base interactions energy: -845.959
where: short stacking energy: -339.565
Base-Backbone interact. energy: -1.322
local terms energy: -337.135857
where:
bonds (distance) C4'-P energy: -55.228
bonds (distance) P-C4' energy: -58.789
flat angles C4'-P-C4' energy: -69.914
flat angles P-C4'-P energy: -55.241
tors. eta vs tors. theta energy: -97.964
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -1133.228857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.228857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.094112 (E_RNA)
where:
Base-Base interactions energy: -804.601
where: short stacking energy: -327.892
Base-Backbone interact. energy: 3.131
local terms energy: -333.623876
where:
bonds (distance) C4'-P energy: -70.654
bonds (distance) P-C4' energy: -48.824
flat angles C4'-P-C4' energy: -70.847
flat angles P-C4'-P energy: -47.185
tors. eta vs tors. theta energy: -96.113
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -1079.741838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.741838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.845776 (E_RNA)
where:
Base-Base interactions energy: -784.233
where: short stacking energy: -310.857
Base-Backbone interact. energy: -0.410
local terms energy: -298.203220
where:
bonds (distance) C4'-P energy: -49.750
bonds (distance) P-C4' energy: -51.387
flat angles C4'-P-C4' energy: -68.499
flat angles P-C4'-P energy: -38.062
tors. eta vs tors. theta energy: -90.506
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: 8, replica: 6
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -1063.123261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.123261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.573447 (E_RNA)
where:
Base-Base interactions energy: -767.522
where: short stacking energy: -298.181
Base-Backbone interact. energy: -0.569
local terms energy: -297.481915
where:
bonds (distance) C4'-P energy: -51.474
bonds (distance) P-C4' energy: -62.950
flat angles C4'-P-C4' energy: -56.773
flat angles P-C4'-P energy: -39.822
tors. eta vs tors. theta energy: -86.463
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: 9, replica: 2
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -1054.525648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.525648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.238753 (E_RNA)
where:
Base-Base interactions energy: -766.098
where: short stacking energy: -296.467
Base-Backbone interact. energy: 1.362
local terms energy: -291.502664
where:
bonds (distance) C4'-P energy: -47.132
bonds (distance) P-C4' energy: -41.312
flat angles C4'-P-C4' energy: -72.674
flat angles P-C4'-P energy: -50.608
tors. eta vs tors. theta energy: -79.776
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: 10, replica: 10
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -958.763822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.763822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.912199 (E_RNA)
where:
Base-Base interactions energy: -699.781
where: short stacking energy: -272.338
Base-Backbone interact. energy: 0.793
local terms energy: -269.924439
where:
bonds (distance) C4'-P energy: -64.925
bonds (distance) P-C4' energy: -38.171
flat angles C4'-P-C4' energy: -61.553
flat angles P-C4'-P energy: -33.437
tors. eta vs tors. theta energy: -71.839
Dist. restrs. and SS energy: 10.148 (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: 122
Temperature: 0.900000
Total energy: -1310.898690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.898690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.719531 (E_RNA)
where:
Base-Base interactions energy: -937.357
where: short stacking energy: -385.972
Base-Backbone interact. energy: -3.902
local terms energy: -371.460329
where:
bonds (distance) C4'-P energy: -54.275
bonds (distance) P-C4' energy: -64.778
flat angles C4'-P-C4' energy: -80.735
flat angles P-C4'-P energy: -58.499
tors. eta vs tors. theta energy: -113.173
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1260.030632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.030632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.782825 (E_RNA)
where:
Base-Base interactions energy: -871.195
where: short stacking energy: -372.581
Base-Backbone interact. energy: -2.183
local terms energy: -389.404626
where:
bonds (distance) C4'-P energy: -73.305
bonds (distance) P-C4' energy: -62.658
flat angles C4'-P-C4' energy: -86.270
flat angles P-C4'-P energy: -57.067
tors. eta vs tors. theta energy: -110.105
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -1228.264795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.264795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.238140 (E_RNA)
where:
Base-Base interactions energy: -881.733
where: short stacking energy: -372.215
Base-Backbone interact. energy: -0.383
local terms energy: -347.122730
where:
bonds (distance) C4'-P energy: -52.518
bonds (distance) P-C4' energy: -59.085
flat angles C4'-P-C4' energy: -78.852
flat angles P-C4'-P energy: -51.971
tors. eta vs tors. theta energy: -104.697
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: 4, replica: 1
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1209.972864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.972864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.302509 (E_RNA)
where:
Base-Base interactions energy: -864.907
where: short stacking energy: -346.503
Base-Backbone interact. energy: -0.010
local terms energy: -347.360528
where:
bonds (distance) C4'-P energy: -68.544
bonds (distance) P-C4' energy: -59.945
flat angles C4'-P-C4' energy: -77.343
flat angles P-C4'-P energy: -46.494
tors. eta vs tors. theta energy: -95.034
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -1162.560422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.560422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.548680 (E_RNA)
where:
Base-Base interactions energy: -819.627
where: short stacking energy: -342.188
Base-Backbone interact. energy: 0.162
local terms energy: -347.084378
where:
bonds (distance) C4'-P energy: -57.484
bonds (distance) P-C4' energy: -62.164
flat angles C4'-P-C4' energy: -82.557
flat angles P-C4'-P energy: -49.730
tors. eta vs tors. theta energy: -95.149
Dist. restrs. and SS energy: 3.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -1141.144429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.144429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.332993 (E_RNA)
where:
Base-Base interactions energy: -816.129
where: short stacking energy: -326.378
Base-Backbone interact. energy: -2.096
local terms energy: -325.107722
where:
bonds (distance) C4'-P energy: -55.128
bonds (distance) P-C4' energy: -63.668
flat angles C4'-P-C4' energy: -66.683
flat angles P-C4'-P energy: -50.704
tors. eta vs tors. theta energy: -88.924
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -1081.184587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.184587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.342435 (E_RNA)
where:
Base-Base interactions energy: -780.195
where: short stacking energy: -307.525
Base-Backbone interact. energy: -0.615
local terms energy: -303.532847
where:
bonds (distance) C4'-P energy: -59.097
bonds (distance) P-C4' energy: -50.966
flat angles C4'-P-C4' energy: -73.372
flat angles P-C4'-P energy: -42.324
tors. eta vs tors. theta energy: -77.775
Dist. restrs. and SS energy: 3.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -1040.842328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.842328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.182186 (E_RNA)
where:
Base-Base interactions energy: -735.603
where: short stacking energy: -307.144
Base-Backbone interact. energy: 0.619
local terms energy: -310.197841
where:
bonds (distance) C4'-P energy: -63.282
bonds (distance) P-C4' energy: -56.118
flat angles C4'-P-C4' energy: -62.662
flat angles P-C4'-P energy: -50.260
tors. eta vs tors. theta energy: -77.876
Dist. restrs. and SS energy: 4.340 (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: 2
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -1066.881192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.881192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.597158 (E_RNA)
where:
Base-Base interactions energy: -778.889
where: short stacking energy: -297.315
Base-Backbone interact. energy: -0.210
local terms energy: -290.498218
where:
bonds (distance) C4'-P energy: -56.688
bonds (distance) P-C4' energy: -55.746
flat angles C4'-P-C4' energy: -59.358
flat angles P-C4'-P energy: -38.295
tors. eta vs tors. theta energy: -80.411
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: 10, replica: 10
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -975.513305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.513305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.009567 (E_RNA)
where:
Base-Base interactions energy: -706.416
where: short stacking energy: -277.302
Base-Backbone interact. energy: 1.517
local terms energy: -275.110208
where:
bonds (distance) C4'-P energy: -50.273
bonds (distance) P-C4' energy: -63.829
flat angles C4'-P-C4' energy: -53.968
flat angles P-C4'-P energy: -37.694
tors. eta vs tors. theta energy: -69.346
Dist. restrs. and SS energy: 4.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1332.068622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.068622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.350627 (E_RNA)
where:
Base-Base interactions energy: -939.637
where: short stacking energy: -378.138
Base-Backbone interact. energy: -0.489
local terms energy: -393.224865
where:
bonds (distance) C4'-P energy: -71.135
bonds (distance) P-C4' energy: -69.586
flat angles C4'-P-C4' energy: -73.647
flat angles P-C4'-P energy: -61.621
tors. eta vs tors. theta energy: -117.236
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1266.827252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.827252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.469103 (E_RNA)
where:
Base-Base interactions energy: -887.938
where: short stacking energy: -388.257
Base-Backbone interact. energy: -0.833
local terms energy: -379.698701
where:
bonds (distance) C4'-P energy: -64.680
bonds (distance) P-C4' energy: -76.879
flat angles C4'-P-C4' energy: -75.667
flat angles P-C4'-P energy: -47.686
tors. eta vs tors. theta energy: -114.786
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1237.076311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.076311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.962524 (E_RNA)
where:
Base-Base interactions energy: -872.149
where: short stacking energy: -369.346
Base-Backbone interact. energy: 1.778
local terms energy: -368.591632
where:
bonds (distance) C4'-P energy: -56.078
bonds (distance) P-C4' energy: -65.646
flat angles C4'-P-C4' energy: -80.719
flat angles P-C4'-P energy: -57.350
tors. eta vs tors. theta energy: -108.799
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -1188.699002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.699002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.860313 (E_RNA)
where:
Base-Base interactions energy: -861.595
where: short stacking energy: -339.889
Base-Backbone interact. energy: -1.603
local terms energy: -326.663290
where:
bonds (distance) C4'-P energy: -54.533
bonds (distance) P-C4' energy: -61.896
flat angles C4'-P-C4' energy: -78.065
flat angles P-C4'-P energy: -44.322
tors. eta vs tors. theta energy: -87.848
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: 5, replica: 4
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -1142.076462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.076462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.086400 (E_RNA)
where:
Base-Base interactions energy: -816.591
where: short stacking energy: -335.524
Base-Backbone interact. energy: -0.270
local terms energy: -327.225441
where:
bonds (distance) C4'-P energy: -56.822
bonds (distance) P-C4' energy: -62.281
flat angles C4'-P-C4' energy: -76.094
flat angles P-C4'-P energy: -43.855
tors. eta vs tors. theta energy: -88.173
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -1131.243628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.243628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.385105 (E_RNA)
where:
Base-Base interactions energy: -812.925
where: short stacking energy: -323.272
Base-Backbone interact. energy: 1.568
local terms energy: -322.027611
where:
bonds (distance) C4'-P energy: -57.285
bonds (distance) P-C4' energy: -55.703
flat angles C4'-P-C4' energy: -68.269
flat angles P-C4'-P energy: -48.031
tors. eta vs tors. theta energy: -92.741
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -1114.188508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.188508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.899189 (E_RNA)
where:
Base-Base interactions energy: -795.118
where: short stacking energy: -315.627
Base-Backbone interact. energy: -0.933
local terms energy: -319.847241
where:
bonds (distance) C4'-P energy: -61.378
bonds (distance) P-C4' energy: -53.279
flat angles C4'-P-C4' energy: -62.126
flat angles P-C4'-P energy: -46.725
tors. eta vs tors. theta energy: -96.340
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -1059.204920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.204920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.435999 (E_RNA)
where:
Base-Base interactions energy: -771.499
where: short stacking energy: -319.556
Base-Backbone interact. energy: 1.337
local terms energy: -293.274097
where:
bonds (distance) C4'-P energy: -56.232
bonds (distance) P-C4' energy: -51.922
flat angles C4'-P-C4' energy: -65.373
flat angles P-C4'-P energy: -31.633
tors. eta vs tors. theta energy: -88.115
Dist. restrs. and SS energy: 4.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -1016.091844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.091844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.056022 (E_RNA)
where:
Base-Base interactions energy: -733.680
where: short stacking energy: -296.870
Base-Backbone interact. energy: 1.035
local terms energy: -285.410578
where:
bonds (distance) C4'-P energy: -52.828
bonds (distance) P-C4' energy: -55.313
flat angles C4'-P-C4' energy: -63.344
flat angles P-C4'-P energy: -37.785
tors. eta vs tors. theta energy: -76.141
Dist. restrs. and SS energy: 1.964 (S_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: 123
Temperature: 1.350000
Total energy: -937.508236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.508236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.510059 (E_RNA)
where:
Base-Base interactions energy: -673.422
where: short stacking energy: -245.135
Base-Backbone interact. energy: -0.284
local terms energy: -274.803901
where:
bonds (distance) C4'-P energy: -36.605
bonds (distance) P-C4' energy: -56.665
flat angles C4'-P-C4' energy: -66.460
flat angles P-C4'-P energy: -48.183
tors. eta vs tors. theta energy: -66.891
Dist. restrs. and SS energy: 11.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1329.593084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.593084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.343359 (E_RNA)
where:
Base-Base interactions energy: -948.938
where: short stacking energy: -391.703
Base-Backbone interact. energy: 0.211
local terms energy: -382.616662
where:
bonds (distance) C4'-P energy: -65.478
bonds (distance) P-C4' energy: -73.951
flat angles C4'-P-C4' energy: -76.729
flat angles P-C4'-P energy: -57.204
tors. eta vs tors. theta energy: -109.255
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: 9
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -1270.486751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.486751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.182226 (E_RNA)
where:
Base-Base interactions energy: -886.040
where: short stacking energy: -368.927
Base-Backbone interact. energy: -0.551
local terms energy: -385.591046
where:
bonds (distance) C4'-P energy: -69.624
bonds (distance) P-C4' energy: -66.142
flat angles C4'-P-C4' energy: -76.822
flat angles P-C4'-P energy: -59.713
tors. eta vs tors. theta energy: -113.290
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: 3, replica: 5
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1230.659127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.659127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.706698 (E_RNA)
where:
Base-Base interactions energy: -875.776
where: short stacking energy: -367.945
Base-Backbone interact. energy: -0.572
local terms energy: -357.359054
where:
bonds (distance) C4'-P energy: -59.285
bonds (distance) P-C4' energy: -70.050
flat angles C4'-P-C4' energy: -73.764
flat angles P-C4'-P energy: -46.572
tors. eta vs tors. theta energy: -107.687
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: 4, replica: 1
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1165.831153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.831153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.985694 (E_RNA)
where:
Base-Base interactions energy: -826.167
where: short stacking energy: -339.295
Base-Backbone interact. energy: -1.533
local terms energy: -339.654132
where:
bonds (distance) C4'-P energy: -61.950
bonds (distance) P-C4' energy: -77.258
flat angles C4'-P-C4' energy: -67.990
flat angles P-C4'-P energy: -50.029
tors. eta vs tors. theta energy: -82.428
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -1172.782838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.782838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.340329 (E_RNA)
where:
Base-Base interactions energy: -827.705
where: short stacking energy: -350.683
Base-Backbone interact. energy: -0.285
local terms energy: -348.349522
where:
bonds (distance) C4'-P energy: -58.915
bonds (distance) P-C4' energy: -75.527
flat angles C4'-P-C4' energy: -69.601
flat angles P-C4'-P energy: -48.040
tors. eta vs tors. theta energy: -96.266
Dist. restrs. and SS energy: 3.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -1123.397207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.397207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.211294 (E_RNA)
where:
Base-Base interactions energy: -796.732
where: short stacking energy: -324.420
Base-Backbone interact. energy: -0.554
local terms energy: -329.925185
where:
bonds (distance) C4'-P energy: -63.369
bonds (distance) P-C4' energy: -61.405
flat angles C4'-P-C4' energy: -78.492
flat angles P-C4'-P energy: -40.875
tors. eta vs tors. theta energy: -85.784
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -1112.094530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.094530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.587754 (E_RNA)
where:
Base-Base interactions energy: -806.493
where: short stacking energy: -328.655
Base-Backbone interact. energy: -0.345
local terms energy: -307.749615
where:
bonds (distance) C4'-P energy: -54.588
bonds (distance) P-C4' energy: -52.334
flat angles C4'-P-C4' energy: -72.795
flat angles P-C4'-P energy: -34.708
tors. eta vs tors. theta energy: -93.325
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -1091.711644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.711644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.105555 (E_RNA)
where:
Base-Base interactions energy: -782.896
where: short stacking energy: -326.423
Base-Backbone interact. energy: 3.875
local terms energy: -315.084776
where:
bonds (distance) C4'-P energy: -50.556
bonds (distance) P-C4' energy: -56.173
flat angles C4'-P-C4' energy: -70.685
flat angles P-C4'-P energy: -39.866
tors. eta vs tors. theta energy: -97.804
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -1016.007260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.007260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.580465 (E_RNA)
where:
Base-Base interactions energy: -715.870
where: short stacking energy: -290.099
Base-Backbone interact. energy: 0.402
local terms energy: -305.113358
where:
bonds (distance) C4'-P energy: -60.773
bonds (distance) P-C4' energy: -59.826
flat angles C4'-P-C4' energy: -66.870
flat angles P-C4'-P energy: -41.044
tors. eta vs tors. theta energy: -76.600
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: 10, replica: 10
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -940.182562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.182562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.230816 (E_RNA)
where:
Base-Base interactions energy: -699.196
where: short stacking energy: -264.643
Base-Backbone interact. energy: 3.058
local terms energy: -246.092770
where:
bonds (distance) C4'-P energy: -46.136
bonds (distance) P-C4' energy: -54.242
flat angles C4'-P-C4' energy: -50.978
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -70.410
Dist. restrs. and SS energy: 2.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1316.624819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.624819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.246903 (E_RNA)
where:
Base-Base interactions energy: -931.506
where: short stacking energy: -369.241
Base-Backbone interact. energy: -1.094
local terms energy: -385.996376
where:
bonds (distance) C4'-P energy: -59.499
bonds (distance) P-C4' energy: -71.319
flat angles C4'-P-C4' energy: -80.455
flat angles P-C4'-P energy: -62.499
tors. eta vs tors. theta energy: -112.226
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1252.202515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.202515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.822270 (E_RNA)
where:
Base-Base interactions energy: -882.651
where: short stacking energy: -369.842
Base-Backbone interact. energy: -0.381
local terms energy: -371.789697
where:
bonds (distance) C4'-P energy: -64.806
bonds (distance) P-C4' energy: -66.727
flat angles C4'-P-C4' energy: -78.535
flat angles P-C4'-P energy: -54.316
tors. eta vs tors. theta energy: -107.406
Dist. restrs. and SS energy: 2.620 (S_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: -1240.795010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.795010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.105013 (E_RNA)
where:
Base-Base interactions energy: -888.603
where: short stacking energy: -361.248
Base-Backbone interact. energy: -0.380
local terms energy: -353.122620
where:
bonds (distance) C4'-P energy: -56.476
bonds (distance) P-C4' energy: -60.032
flat angles C4'-P-C4' energy: -74.334
flat angles P-C4'-P energy: -54.409
tors. eta vs tors. theta energy: -107.870
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: 1
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -1182.821049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.821049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.931273 (E_RNA)
where:
Base-Base interactions energy: -841.635
where: short stacking energy: -336.604
Base-Backbone interact. energy: -1.369
local terms energy: -340.926619
where:
bonds (distance) C4'-P energy: -61.668
bonds (distance) P-C4' energy: -65.210
flat angles C4'-P-C4' energy: -77.599
flat angles P-C4'-P energy: -41.601
tors. eta vs tors. theta energy: -94.848
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: 3
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -1165.913475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.913475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.255907 (E_RNA)
where:
Base-Base interactions energy: -816.025
where: short stacking energy: -338.559
Base-Backbone interact. energy: -3.108
local terms energy: -350.483724
where:
bonds (distance) C4'-P energy: -61.147
bonds (distance) P-C4' energy: -62.141
flat angles C4'-P-C4' energy: -75.464
flat angles P-C4'-P energy: -50.309
tors. eta vs tors. theta energy: -101.422
Dist. restrs. and SS energy: 3.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -1128.413489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.413489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.304606 (E_RNA)
where:
Base-Base interactions energy: -806.013
where: short stacking energy: -318.924
Base-Backbone interact. energy: 3.907
local terms energy: -328.513813
where:
bonds (distance) C4'-P energy: -68.753
bonds (distance) P-C4' energy: -61.804
flat angles C4'-P-C4' energy: -69.255
flat angles P-C4'-P energy: -43.419
tors. eta vs tors. theta energy: -85.283
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -1133.565472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.565472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.372617 (E_RNA)
where:
Base-Base interactions energy: -814.305
where: short stacking energy: -323.586
Base-Backbone interact. energy: -0.303
local terms energy: -321.764305
where:
bonds (distance) C4'-P energy: -55.370
bonds (distance) P-C4' energy: -52.466
flat angles C4'-P-C4' energy: -63.551
flat angles P-C4'-P energy: -56.765
tors. eta vs tors. theta energy: -93.612
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: 6
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -1097.526564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.526564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.490624 (E_RNA)
where:
Base-Base interactions energy: -793.185
where: short stacking energy: -336.487
Base-Backbone interact. energy: 4.849
local terms energy: -312.154979
where:
bonds (distance) C4'-P energy: -47.522
bonds (distance) P-C4' energy: -59.146
flat angles C4'-P-C4' energy: -66.152
flat angles P-C4'-P energy: -47.985
tors. eta vs tors. theta energy: -91.350
Dist. restrs. and SS energy: 2.964 (S_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: 125
Temperature: 1.300000
Total energy: -1024.138258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.138258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.718029 (E_RNA)
where:
Base-Base interactions energy: -729.299
where: short stacking energy: -282.651
Base-Backbone interact. energy: -0.291
local terms energy: -300.128279
where:
bonds (distance) C4'-P energy: -56.040
bonds (distance) P-C4' energy: -56.914
flat angles C4'-P-C4' energy: -62.888
flat angles P-C4'-P energy: -46.000
tors. eta vs tors. theta energy: -78.287
Dist. restrs. and SS energy: 5.580 (S_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: 125
Temperature: 1.350000
Total energy: -963.638424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.638424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.892743 (E_RNA)
where:
Base-Base interactions energy: -701.272
where: short stacking energy: -283.218
Base-Backbone interact. energy: -0.459
local terms energy: -271.162177
where:
bonds (distance) C4'-P energy: -46.636
bonds (distance) P-C4' energy: -51.040
flat angles C4'-P-C4' energy: -68.278
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -80.217
Dist. restrs. and SS energy: 9.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1319.965379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.965379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.476706 (E_RNA)
where:
Base-Base interactions energy: -943.311
where: short stacking energy: -366.673
Base-Backbone interact. energy: -2.588
local terms energy: -375.576882
where:
bonds (distance) C4'-P energy: -65.044
bonds (distance) P-C4' energy: -68.057
flat angles C4'-P-C4' energy: -73.287
flat angles P-C4'-P energy: -59.891
tors. eta vs tors. theta energy: -109.298
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: 2, replica: 5
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1270.645508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.645508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.290564 (E_RNA)
where:
Base-Base interactions energy: -901.264
where: short stacking energy: -371.032
Base-Backbone interact. energy: -0.693
local terms energy: -370.333578
where:
bonds (distance) C4'-P energy: -60.254
bonds (distance) P-C4' energy: -66.294
flat angles C4'-P-C4' energy: -82.311
flat angles P-C4'-P energy: -52.156
tors. eta vs tors. theta energy: -109.318
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1251.021995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.021995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.585690 (E_RNA)
where:
Base-Base interactions energy: -884.526
where: short stacking energy: -362.100
Base-Backbone interact. energy: -0.409
local terms energy: -367.650851
where:
bonds (distance) C4'-P energy: -54.743
bonds (distance) P-C4' energy: -69.777
flat angles C4'-P-C4' energy: -81.165
flat angles P-C4'-P energy: -51.052
tors. eta vs tors. theta energy: -110.914
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: 4, replica: 1
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1216.577601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.577601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.617248 (E_RNA)
where:
Base-Base interactions energy: -884.876
where: short stacking energy: -343.950
Base-Backbone interact. energy: 0.271
local terms energy: -334.012229
where:
bonds (distance) C4'-P energy: -59.100
bonds (distance) P-C4' energy: -58.651
flat angles C4'-P-C4' energy: -66.280
flat angles P-C4'-P energy: -54.278
tors. eta vs tors. theta energy: -95.703
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -1155.530896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.530896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.577936 (E_RNA)
where:
Base-Base interactions energy: -813.474
where: short stacking energy: -322.793
Base-Backbone interact. energy: -1.442
local terms energy: -344.018502
where:
bonds (distance) C4'-P energy: -56.455
bonds (distance) P-C4' energy: -64.372
flat angles C4'-P-C4' energy: -76.731
flat angles P-C4'-P energy: -48.262
tors. eta vs tors. theta energy: -98.197
Dist. restrs. and SS energy: 3.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -1167.236755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.236755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.413685 (E_RNA)
where:
Base-Base interactions energy: -826.014
where: short stacking energy: -347.984
Base-Backbone interact. energy: -1.848
local terms energy: -341.551029
where:
bonds (distance) C4'-P energy: -50.948
bonds (distance) P-C4' energy: -58.204
flat angles C4'-P-C4' energy: -76.215
flat angles P-C4'-P energy: -47.091
tors. eta vs tors. theta energy: -109.092
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -1125.142367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.142367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.287284 (E_RNA)
where:
Base-Base interactions energy: -798.492
where: short stacking energy: -337.985
Base-Backbone interact. energy: -4.100
local terms energy: -324.695440
where:
bonds (distance) C4'-P energy: -45.724
bonds (distance) P-C4' energy: -62.243
flat angles C4'-P-C4' energy: -77.513
flat angles P-C4'-P energy: -39.011
tors. eta vs tors. theta energy: -100.205
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -1103.683386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.683386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.791354 (E_RNA)
where:
Base-Base interactions energy: -770.073
where: short stacking energy: -296.814
Base-Backbone interact. energy: 0.997
local terms energy: -336.715791
where:
bonds (distance) C4'-P energy: -59.500
bonds (distance) P-C4' energy: -60.093
flat angles C4'-P-C4' energy: -75.508
flat angles P-C4'-P energy: -46.944
tors. eta vs tors. theta energy: -94.671
Dist. restrs. and SS energy: 2.108 (S_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: 126
Temperature: 1.300000
Total energy: -1024.793533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.793533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.355789 (E_RNA)
where:
Base-Base interactions energy: -737.799
where: short stacking energy: -301.796
Base-Backbone interact. energy: -0.416
local terms energy: -292.141376
where:
bonds (distance) C4'-P energy: -59.410
bonds (distance) P-C4' energy: -49.800
flat angles C4'-P-C4' energy: -64.217
flat angles P-C4'-P energy: -41.511
tors. eta vs tors. theta energy: -77.204
Dist. restrs. and SS energy: 5.562 (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: 10
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -980.226231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.226231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.670475 (E_RNA)
where:
Base-Base interactions energy: -720.525
where: short stacking energy: -263.309
Base-Backbone interact. energy: -0.075
local terms energy: -266.069938
where:
bonds (distance) C4'-P energy: -50.931
bonds (distance) P-C4' energy: -50.945
flat angles C4'-P-C4' energy: -56.092
flat angles P-C4'-P energy: -38.801
tors. eta vs tors. theta energy: -69.301
Dist. restrs. and SS energy: 6.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1309.987452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.987452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.672174 (E_RNA)
where:
Base-Base interactions energy: -924.673
where: short stacking energy: -385.822
Base-Backbone interact. energy: -1.767
local terms energy: -386.232804
where:
bonds (distance) C4'-P energy: -69.079
bonds (distance) P-C4' energy: -75.277
flat angles C4'-P-C4' energy: -74.160
flat angles P-C4'-P energy: -57.807
tors. eta vs tors. theta energy: -109.911
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1277.027245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.027245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.053430 (E_RNA)
where:
Base-Base interactions energy: -903.631
where: short stacking energy: -387.449
Base-Backbone interact. energy: 0.900
local terms energy: -376.322394
where:
bonds (distance) C4'-P energy: -72.379
bonds (distance) P-C4' energy: -66.715
flat angles C4'-P-C4' energy: -72.795
flat angles P-C4'-P energy: -49.785
tors. eta vs tors. theta energy: -114.648
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1239.409402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.409402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.979553 (E_RNA)
where:
Base-Base interactions energy: -870.356
where: short stacking energy: -361.103
Base-Backbone interact. energy: -0.802
local terms energy: -370.821429
where:
bonds (distance) C4'-P energy: -61.124
bonds (distance) P-C4' energy: -69.903
flat angles C4'-P-C4' energy: -81.667
flat angles P-C4'-P energy: -47.932
tors. eta vs tors. theta energy: -110.195
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: 4, replica: 1
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1197.825829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.825829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.399337 (E_RNA)
where:
Base-Base interactions energy: -865.725
where: short stacking energy: -352.694
Base-Backbone interact. energy: -1.584
local terms energy: -333.089934
where:
bonds (distance) C4'-P energy: -50.167
bonds (distance) P-C4' energy: -71.358
flat angles C4'-P-C4' energy: -74.201
flat angles P-C4'-P energy: -40.574
tors. eta vs tors. theta energy: -96.789
Dist. restrs. and SS energy: 2.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -1159.180819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.180819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.063333 (E_RNA)
where:
Base-Base interactions energy: -828.538
where: short stacking energy: -333.864
Base-Backbone interact. energy: -0.113
local terms energy: -332.413131
where:
bonds (distance) C4'-P energy: -63.773
bonds (distance) P-C4' energy: -64.964
flat angles C4'-P-C4' energy: -73.765
flat angles P-C4'-P energy: -41.640
tors. eta vs tors. theta energy: -88.270
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -1130.060192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.060192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.964312 (E_RNA)
where:
Base-Base interactions energy: -813.824
where: short stacking energy: -334.736
Base-Backbone interact. energy: 0.577
local terms energy: -319.718109
where:
bonds (distance) C4'-P energy: -58.303
bonds (distance) P-C4' energy: -57.458
flat angles C4'-P-C4' energy: -59.878
flat angles P-C4'-P energy: -53.350
tors. eta vs tors. theta energy: -90.728
Dist. restrs. and SS energy: 2.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -1116.439585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.439585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.167473 (E_RNA)
where:
Base-Base interactions energy: -812.837
where: short stacking energy: -336.462
Base-Backbone interact. energy: -0.926
local terms energy: -305.404015
where:
bonds (distance) C4'-P energy: -59.619
bonds (distance) P-C4' energy: -45.239
flat angles C4'-P-C4' energy: -62.315
flat angles P-C4'-P energy: -40.418
tors. eta vs tors. theta energy: -97.813
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -1078.420248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.420248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.206720 (E_RNA)
where:
Base-Base interactions energy: -770.772
where: short stacking energy: -318.755
Base-Backbone interact. energy: -0.405
local terms energy: -310.029936
where:
bonds (distance) C4'-P energy: -44.724
bonds (distance) P-C4' energy: -51.324
flat angles C4'-P-C4' energy: -65.811
flat angles P-C4'-P energy: -49.864
tors. eta vs tors. theta energy: -98.307
Dist. restrs. and SS energy: 2.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -1020.176566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.176566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.540619 (E_RNA)
where:
Base-Base interactions energy: -721.273
where: short stacking energy: -290.389
Base-Backbone interact. energy: 0.582
local terms energy: -305.850064
where:
bonds (distance) C4'-P energy: -58.460
bonds (distance) P-C4' energy: -62.258
flat angles C4'-P-C4' energy: -64.051
flat angles P-C4'-P energy: -41.451
tors. eta vs tors. theta energy: -79.631
Dist. restrs. and SS energy: 6.364 (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: 10
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -997.259901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.259901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.207688 (E_RNA)
where:
Base-Base interactions energy: -717.753
where: short stacking energy: -280.522
Base-Backbone interact. energy: -1.070
local terms energy: -286.385497
where:
bonds (distance) C4'-P energy: -54.171
bonds (distance) P-C4' energy: -60.947
flat angles C4'-P-C4' energy: -68.965
flat angles P-C4'-P energy: -32.282
tors. eta vs tors. theta energy: -70.021
Dist. restrs. and SS energy: 7.948 (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: 5
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1275.311309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.311309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.197876 (E_RNA)
where:
Base-Base interactions energy: -903.191
where: short stacking energy: -388.115
Base-Backbone interact. energy: -1.577
local terms energy: -371.429875
where:
bonds (distance) C4'-P energy: -67.319
bonds (distance) P-C4' energy: -57.485
flat angles C4'-P-C4' energy: -72.366
flat angles P-C4'-P energy: -62.853
tors. eta vs tors. theta energy: -111.408
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: 128
Temperature: 0.950000
Total energy: -1292.970563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.970563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.518245 (E_RNA)
where:
Base-Base interactions energy: -922.197
where: short stacking energy: -365.729
Base-Backbone interact. energy: -1.381
local terms energy: -371.940756
where:
bonds (distance) C4'-P energy: -69.837
bonds (distance) P-C4' energy: -70.891
flat angles C4'-P-C4' energy: -76.879
flat angles P-C4'-P energy: -45.653
tors. eta vs tors. theta energy: -108.680
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: 3, replica: 1
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -1228.981578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.981578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.974491 (E_RNA)
where:
Base-Base interactions energy: -892.484
where: short stacking energy: -359.509
Base-Backbone interact. energy: -1.038
local terms energy: -337.452530
where:
bonds (distance) C4'-P energy: -56.607
bonds (distance) P-C4' energy: -66.147
flat angles C4'-P-C4' energy: -64.853
flat angles P-C4'-P energy: -46.749
tors. eta vs tors. theta energy: -103.096
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: 4, replica: 9
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1223.097230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.097230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.723076 (E_RNA)
where:
Base-Base interactions energy: -865.387
where: short stacking energy: -355.330
Base-Backbone interact. energy: -0.880
local terms energy: -359.456642
where:
bonds (distance) C4'-P energy: -64.658
bonds (distance) P-C4' energy: -62.458
flat angles C4'-P-C4' energy: -74.511
flat angles P-C4'-P energy: -56.853
tors. eta vs tors. theta energy: -100.977
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -1167.856143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.856143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.798305 (E_RNA)
where:
Base-Base interactions energy: -827.393
where: short stacking energy: -334.935
Base-Backbone interact. energy: 0.857
local terms energy: -345.262300
where:
bonds (distance) C4'-P energy: -65.233
bonds (distance) P-C4' energy: -66.271
flat angles C4'-P-C4' energy: -73.065
flat angles P-C4'-P energy: -48.172
tors. eta vs tors. theta energy: -92.521
Dist. restrs. and SS energy: 3.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -1142.340004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.340004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.191549 (E_RNA)
where:
Base-Base interactions energy: -831.854
where: short stacking energy: -343.745
Base-Backbone interact. energy: -0.139
local terms energy: -313.198773
where:
bonds (distance) C4'-P energy: -51.830
bonds (distance) P-C4' energy: -55.498
flat angles C4'-P-C4' energy: -66.825
flat angles P-C4'-P energy: -50.396
tors. eta vs tors. theta energy: -88.649
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -1141.093025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.093025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.138163 (E_RNA)
where:
Base-Base interactions energy: -818.792
where: short stacking energy: -327.927
Base-Backbone interact. energy: 2.513
local terms energy: -325.859176
where:
bonds (distance) C4'-P energy: -52.574
bonds (distance) P-C4' energy: -55.801
flat angles C4'-P-C4' energy: -68.842
flat angles P-C4'-P energy: -49.979
tors. eta vs tors. theta energy: -98.664
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -1109.672378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.672378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.649313 (E_RNA)
where:
Base-Base interactions energy: -772.021
where: short stacking energy: -302.512
Base-Backbone interact. energy: -1.276
local terms energy: -339.352278
where:
bonds (distance) C4'-P energy: -57.306
bonds (distance) P-C4' energy: -60.596
flat angles C4'-P-C4' energy: -75.136
flat angles P-C4'-P energy: -50.658
tors. eta vs tors. theta energy: -95.656
Dist. restrs. and SS energy: 2.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -1007.916953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.916953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.764626 (E_RNA)
where:
Base-Base interactions energy: -723.415
where: short stacking energy: -284.673
Base-Backbone interact. energy: 1.043
local terms energy: -291.392995
where:
bonds (distance) C4'-P energy: -50.518
bonds (distance) P-C4' energy: -60.046
flat angles C4'-P-C4' energy: -57.594
flat angles P-C4'-P energy: -36.531
tors. eta vs tors. theta energy: -86.703
Dist. restrs. and SS energy: 5.848 (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: 10
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -951.808867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.808867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.257835 (E_RNA)
where:
Base-Base interactions energy: -694.616
where: short stacking energy: -254.958
Base-Backbone interact. energy: -0.354
local terms energy: -260.287949
where:
bonds (distance) C4'-P energy: -53.065
bonds (distance) P-C4' energy: -52.642
flat angles C4'-P-C4' energy: -48.370
flat angles P-C4'-P energy: -38.774
tors. eta vs tors. theta energy: -67.437
Dist. restrs. and SS energy: 3.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1291.417624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.417624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.562787 (E_RNA)
where:
Base-Base interactions energy: -913.567
where: short stacking energy: -387.821
Base-Backbone interact. energy: -0.602
local terms energy: -379.393311
where:
bonds (distance) C4'-P energy: -61.765
bonds (distance) P-C4' energy: -64.734
flat angles C4'-P-C4' energy: -84.436
flat angles P-C4'-P energy: -56.341
tors. eta vs tors. theta energy: -112.118
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1258.239378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.239378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.113757 (E_RNA)
where:
Base-Base interactions energy: -889.075
where: short stacking energy: -342.679
Base-Backbone interact. energy: -1.830
local terms energy: -369.209191
where:
bonds (distance) C4'-P energy: -70.866
bonds (distance) P-C4' energy: -71.127
flat angles C4'-P-C4' energy: -70.483
flat angles P-C4'-P energy: -56.786
tors. eta vs tors. theta energy: -99.948
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1223.792140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.792140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.073885 (E_RNA)
where:
Base-Base interactions energy: -880.143
where: short stacking energy: -349.011
Base-Backbone interact. energy: 0.972
local terms energy: -346.903234
where:
bonds (distance) C4'-P energy: -66.994
bonds (distance) P-C4' energy: -53.610
flat angles C4'-P-C4' energy: -77.414
flat angles P-C4'-P energy: -46.964
tors. eta vs tors. theta energy: -101.921
Dist. restrs. and SS energy: 2.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1238.668944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.668944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.390505 (E_RNA)
where:
Base-Base interactions energy: -883.961
where: short stacking energy: -358.035
Base-Backbone interact. energy: -0.584
local terms energy: -355.845806
where:
bonds (distance) C4'-P energy: -66.020
bonds (distance) P-C4' energy: -64.637
flat angles C4'-P-C4' energy: -74.017
flat angles P-C4'-P energy: -48.477
tors. eta vs tors. theta energy: -102.695
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -1182.283640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.283640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.980228 (E_RNA)
where:
Base-Base interactions energy: -833.935
where: short stacking energy: -353.467
Base-Backbone interact. energy: -0.116
local terms energy: -349.928689
where:
bonds (distance) C4'-P energy: -54.829
bonds (distance) P-C4' energy: -67.611
flat angles C4'-P-C4' energy: -74.712
flat angles P-C4'-P energy: -46.047
tors. eta vs tors. theta energy: -106.729
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -1169.248067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.248067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.204763 (E_RNA)
where:
Base-Base interactions energy: -819.476
where: short stacking energy: -340.313
Base-Backbone interact. energy: -0.882
local terms energy: -350.846472
where:
bonds (distance) C4'-P energy: -63.449
bonds (distance) P-C4' energy: -59.744
flat angles C4'-P-C4' energy: -76.508
flat angles P-C4'-P energy: -49.263
tors. eta vs tors. theta energy: -101.882
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: 7, replica: 4
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -1111.799805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.799805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.683273 (E_RNA)
where:
Base-Base interactions energy: -807.632
where: short stacking energy: -324.078
Base-Backbone interact. energy: 0.072
local terms energy: -306.122765
where:
bonds (distance) C4'-P energy: -51.892
bonds (distance) P-C4' energy: -54.083
flat angles C4'-P-C4' energy: -70.349
flat angles P-C4'-P energy: -42.791
tors. eta vs tors. theta energy: -87.008
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -1037.326732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.326732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.786190 (E_RNA)
where:
Base-Base interactions energy: -750.429
where: short stacking energy: -299.101
Base-Backbone interact. energy: -1.265
local terms energy: -288.092557
where:
bonds (distance) C4'-P energy: -52.767
bonds (distance) P-C4' energy: -54.884
flat angles C4'-P-C4' energy: -51.752
flat angles P-C4'-P energy: -42.822
tors. eta vs tors. theta energy: -85.868
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -1091.525464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.525464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.954703 (E_RNA)
where:
Base-Base interactions energy: -762.367
where: short stacking energy: -318.617
Base-Backbone interact. energy: -1.114
local terms energy: -329.473182
where:
bonds (distance) C4'-P energy: -53.078
bonds (distance) P-C4' energy: -62.893
flat angles C4'-P-C4' energy: -68.852
flat angles P-C4'-P energy: -42.441
tors. eta vs tors. theta energy: -102.210
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: 10, replica: 10
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -979.521657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.521657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.481237 (E_RNA)
where:
Base-Base interactions energy: -702.192
where: short stacking energy: -269.090
Base-Backbone interact. energy: -2.396
local terms energy: -277.893730
where:
bonds (distance) C4'-P energy: -46.231
bonds (distance) P-C4' energy: -52.353
flat angles C4'-P-C4' energy: -59.786
flat angles P-C4'-P energy: -45.342
tors. eta vs tors. theta energy: -74.183
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: 1, replica: 5
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1297.284762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.284762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.828865 (E_RNA)
where:
Base-Base interactions energy: -896.055
where: short stacking energy: -380.795
Base-Backbone interact. energy: -1.126
local terms energy: -401.646947
where:
bonds (distance) C4'-P energy: -70.448
bonds (distance) P-C4' energy: -71.203
flat angles C4'-P-C4' energy: -85.179
flat angles P-C4'-P energy: -62.243
tors. eta vs tors. theta energy: -112.574
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1252.028266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.028266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.152079 (E_RNA)
where:
Base-Base interactions energy: -892.305
where: short stacking energy: -379.529
Base-Backbone interact. energy: -1.898
local terms energy: -361.188824
where:
bonds (distance) C4'-P energy: -61.892
bonds (distance) P-C4' energy: -64.249
flat angles C4'-P-C4' energy: -74.285
flat angles P-C4'-P energy: -49.151
tors. eta vs tors. theta energy: -111.611
Dist. restrs. and SS energy: 3.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1263.710480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.710480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.147692 (E_RNA)
where:
Base-Base interactions energy: -907.504
where: short stacking energy: -367.115
Base-Backbone interact. energy: -0.197
local terms energy: -357.446076
where:
bonds (distance) C4'-P energy: -68.080
bonds (distance) P-C4' energy: -64.658
flat angles C4'-P-C4' energy: -77.370
flat angles P-C4'-P energy: -44.538
tors. eta vs tors. theta energy: -102.800
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -1208.267417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.267417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.076067 (E_RNA)
where:
Base-Base interactions energy: -865.437
where: short stacking energy: -339.108
Base-Backbone interact. energy: -0.143
local terms energy: -345.496093
where:
bonds (distance) C4'-P energy: -66.103
bonds (distance) P-C4' energy: -63.588
flat angles C4'-P-C4' energy: -63.687
flat angles P-C4'-P energy: -53.090
tors. eta vs tors. theta energy: -99.029
Dist. restrs. and SS energy: 2.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -1173.915855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.915855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.968694 (E_RNA)
where:
Base-Base interactions energy: -833.595
where: short stacking energy: -352.442
Base-Backbone interact. energy: 2.905
local terms energy: -345.278313
where:
bonds (distance) C4'-P energy: -69.820
bonds (distance) P-C4' energy: -56.664
flat angles C4'-P-C4' energy: -69.212
flat angles P-C4'-P energy: -39.602
tors. eta vs tors. theta energy: -109.981
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: 6, replica: 2
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -1135.938111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.938111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.910755 (E_RNA)
where:
Base-Base interactions energy: -788.586
where: short stacking energy: -330.264
Base-Backbone interact. energy: -2.045
local terms energy: -346.279856
where:
bonds (distance) C4'-P energy: -62.640
bonds (distance) P-C4' energy: -65.334
flat angles C4'-P-C4' energy: -69.932
flat angles P-C4'-P energy: -48.286
tors. eta vs tors. theta energy: -100.088
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: 4
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -1137.779324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.779324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.102524 (E_RNA)
where:
Base-Base interactions energy: -820.646
where: short stacking energy: -331.285
Base-Backbone interact. energy: 1.565
local terms energy: -321.582564
where:
bonds (distance) C4'-P energy: -60.292
bonds (distance) P-C4' energy: -63.292
flat angles C4'-P-C4' energy: -59.281
flat angles P-C4'-P energy: -41.848
tors. eta vs tors. theta energy: -96.869
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -1066.171312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.171312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.321276 (E_RNA)
where:
Base-Base interactions energy: -766.398
where: short stacking energy: -309.755
Base-Backbone interact. energy: 1.408
local terms energy: -304.331104
where:
bonds (distance) C4'-P energy: -60.081
bonds (distance) P-C4' energy: -50.432
flat angles C4'-P-C4' energy: -73.824
flat angles P-C4'-P energy: -40.658
tors. eta vs tors. theta energy: -79.336
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: 9, replica: 3
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -1070.338620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.338620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.415784 (E_RNA)
where:
Base-Base interactions energy: -759.341
where: short stacking energy: -292.170
Base-Backbone interact. energy: 0.348
local terms energy: -313.422852
where:
bonds (distance) C4'-P energy: -52.051
bonds (distance) P-C4' energy: -65.077
flat angles C4'-P-C4' energy: -68.188
flat angles P-C4'-P energy: -37.159
tors. eta vs tors. theta energy: -90.948
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -993.425623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.425623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.612762 (E_RNA)
where:
Base-Base interactions energy: -740.848
where: short stacking energy: -289.973
Base-Backbone interact. energy: -0.837
local terms energy: -253.928487
where:
bonds (distance) C4'-P energy: -50.172
bonds (distance) P-C4' energy: -45.416
flat angles C4'-P-C4' energy: -47.014
flat angles P-C4'-P energy: -38.972
tors. eta vs tors. theta energy: -72.354
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1273.509283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.509283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.329201 (E_RNA)
where:
Base-Base interactions energy: -888.957
where: short stacking energy: -372.073
Base-Backbone interact. energy: 0.534
local terms energy: -387.905936
where:
bonds (distance) C4'-P energy: -71.243
bonds (distance) P-C4' energy: -67.189
flat angles C4'-P-C4' energy: -80.842
flat angles P-C4'-P energy: -57.684
tors. eta vs tors. theta energy: -110.948
Dist. restrs. and SS energy: 2.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1292.322597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.322597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.106497 (E_RNA)
where:
Base-Base interactions energy: -931.271
where: short stacking energy: -365.051
Base-Backbone interact. energy: -1.098
local terms energy: -361.737471
where:
bonds (distance) C4'-P energy: -65.135
bonds (distance) P-C4' energy: -55.232
flat angles C4'-P-C4' energy: -78.354
flat angles P-C4'-P energy: -56.720
tors. eta vs tors. theta energy: -106.296
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1230.955164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.955164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.446985 (E_RNA)
where:
Base-Base interactions energy: -870.383
where: short stacking energy: -350.582
Base-Backbone interact. energy: 1.142
local terms energy: -364.205589
where:
bonds (distance) C4'-P energy: -63.915
bonds (distance) P-C4' energy: -71.070
flat angles C4'-P-C4' energy: -68.852
flat angles P-C4'-P energy: -53.244
tors. eta vs tors. theta energy: -107.124
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: 4, replica: 1
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -1225.830499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.830499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.327008 (E_RNA)
where:
Base-Base interactions energy: -872.514
where: short stacking energy: -361.783
Base-Backbone interact. energy: -2.123
local terms energy: -353.690975
where:
bonds (distance) C4'-P energy: -60.357
bonds (distance) P-C4' energy: -71.677
flat angles C4'-P-C4' energy: -70.844
flat angles P-C4'-P energy: -48.268
tors. eta vs tors. theta energy: -102.545
Dist. restrs. and SS energy: 2.497 (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: 6
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -1166.850727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.850727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.840138 (E_RNA)
where:
Base-Base interactions energy: -814.492
where: short stacking energy: -334.529
Base-Backbone interact. energy: -0.663
local terms energy: -353.685553
where:
bonds (distance) C4'-P energy: -73.309
bonds (distance) P-C4' energy: -65.641
flat angles C4'-P-C4' energy: -65.634
flat angles P-C4'-P energy: -51.618
tors. eta vs tors. theta energy: -97.484
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -1152.531856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.531856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.314929 (E_RNA)
where:
Base-Base interactions energy: -806.353
where: short stacking energy: -328.135
Base-Backbone interact. energy: -2.334
local terms energy: -346.627540
where:
bonds (distance) C4'-P energy: -60.579
bonds (distance) P-C4' energy: -66.161
flat angles C4'-P-C4' energy: -75.536
flat angles P-C4'-P energy: -48.789
tors. eta vs tors. theta energy: -95.564
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: 7, replica: 4
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -1117.497638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.497638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.402962 (E_RNA)
where:
Base-Base interactions energy: -807.624
where: short stacking energy: -325.294
Base-Backbone interact. energy: -1.597
local terms energy: -310.455434
where:
bonds (distance) C4'-P energy: -55.213
bonds (distance) P-C4' energy: -55.642
flat angles C4'-P-C4' energy: -66.687
flat angles P-C4'-P energy: -37.671
tors. eta vs tors. theta energy: -95.242
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -1099.462412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.462412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.855883 (E_RNA)
where:
Base-Base interactions energy: -792.751
where: short stacking energy: -305.230
Base-Backbone interact. energy: -0.833
local terms energy: -308.271711
where:
bonds (distance) C4'-P energy: -42.689
bonds (distance) P-C4' energy: -56.712
flat angles C4'-P-C4' energy: -71.511
flat angles P-C4'-P energy: -49.344
tors. eta vs tors. theta energy: -88.016
Dist. restrs. and SS energy: 2.393 (S_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: 131
Temperature: 1.300000
Total energy: -1029.081211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.081211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.287134 (E_RNA)
where:
Base-Base interactions energy: -747.627
where: short stacking energy: -297.287
Base-Backbone interact. energy: -1.500
local terms energy: -282.160106
where:
bonds (distance) C4'-P energy: -44.733
bonds (distance) P-C4' energy: -61.791
flat angles C4'-P-C4' energy: -63.944
flat angles P-C4'-P energy: -29.932
tors. eta vs tors. theta energy: -81.760
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -978.409931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.409931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.518110 (E_RNA)
where:
Base-Base interactions energy: -707.658
where: short stacking energy: -284.248
Base-Backbone interact. energy: -1.482
local terms energy: -279.378021
where:
bonds (distance) C4'-P energy: -50.530
bonds (distance) P-C4' energy: -51.315
flat angles C4'-P-C4' energy: -63.326
flat angles P-C4'-P energy: -45.288
tors. eta vs tors. theta energy: -68.919
Dist. restrs. and SS energy: 10.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1292.746050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.746050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.790182 (E_RNA)
where:
Base-Base interactions energy: -904.616
where: short stacking energy: -377.450
Base-Backbone interact. energy: -0.684
local terms energy: -389.490204
where:
bonds (distance) C4'-P energy: -55.401
bonds (distance) P-C4' energy: -74.431
flat angles C4'-P-C4' energy: -81.853
flat angles P-C4'-P energy: -59.859
tors. eta vs tors. theta energy: -117.946
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: 2, replica: 5
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1264.947265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.947265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.225354 (E_RNA)
where:
Base-Base interactions energy: -880.333
where: short stacking energy: -369.695
Base-Backbone interact. energy: -1.532
local terms energy: -385.360056
where:
bonds (distance) C4'-P energy: -75.241
bonds (distance) P-C4' energy: -68.990
flat angles C4'-P-C4' energy: -74.617
flat angles P-C4'-P energy: -60.070
tors. eta vs tors. theta energy: -106.443
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1237.419232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.419232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.727042 (E_RNA)
where:
Base-Base interactions energy: -915.777
where: short stacking energy: -368.994
Base-Backbone interact. energy: -2.275
local terms energy: -321.675268
where:
bonds (distance) C4'-P energy: -49.005
bonds (distance) P-C4' energy: -58.476
flat angles C4'-P-C4' energy: -70.141
flat angles P-C4'-P energy: -48.587
tors. eta vs tors. theta energy: -95.465
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1214.472767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.472767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.092583 (E_RNA)
where:
Base-Base interactions energy: -872.324
where: short stacking energy: -358.838
Base-Backbone interact. energy: -1.260
local terms energy: -343.611584
where:
bonds (distance) C4'-P energy: -58.769
bonds (distance) P-C4' energy: -52.925
flat angles C4'-P-C4' energy: -75.681
flat angles P-C4'-P energy: -49.293
tors. eta vs tors. theta energy: -106.944
Dist. restrs. and SS energy: 2.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1178.322941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.322941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.128792 (E_RNA)
where:
Base-Base interactions energy: -822.430
where: short stacking energy: -337.942
Base-Backbone interact. energy: -0.575
local terms energy: -357.124043
where:
bonds (distance) C4'-P energy: -60.234
bonds (distance) P-C4' energy: -64.486
flat angles C4'-P-C4' energy: -77.806
flat angles P-C4'-P energy: -53.865
tors. eta vs tors. theta energy: -100.733
Dist. restrs. and SS energy: 1.806 (S_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: 132
Temperature: 1.150000
Total energy: -1139.862312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.862312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.379570 (E_RNA)
where:
Base-Base interactions energy: -818.440
where: short stacking energy: -338.882
Base-Backbone interact. energy: -0.606
local terms energy: -323.333726
where:
bonds (distance) C4'-P energy: -52.483
bonds (distance) P-C4' energy: -57.433
flat angles C4'-P-C4' energy: -72.406
flat angles P-C4'-P energy: -42.568
tors. eta vs tors. theta energy: -98.443
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: 4
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -1144.833265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.833265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.938160 (E_RNA)
where:
Base-Base interactions energy: -827.806
where: short stacking energy: -319.702
Base-Backbone interact. energy: -1.298
local terms energy: -317.834251
where:
bonds (distance) C4'-P energy: -68.259
bonds (distance) P-C4' energy: -52.393
flat angles C4'-P-C4' energy: -66.395
flat angles P-C4'-P energy: -43.507
tors. eta vs tors. theta energy: -87.281
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -1108.414662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.414662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.313268 (E_RNA)
where:
Base-Base interactions energy: -801.033
where: short stacking energy: -325.285
Base-Backbone interact. energy: 0.159
local terms energy: -309.439184
where:
bonds (distance) C4'-P energy: -57.865
bonds (distance) P-C4' energy: -45.533
flat angles C4'-P-C4' energy: -66.645
flat angles P-C4'-P energy: -43.956
tors. eta vs tors. theta energy: -95.440
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -1009.266016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.266016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.676617 (E_RNA)
where:
Base-Base interactions energy: -732.906
where: short stacking energy: -296.668
Base-Backbone interact. energy: 1.093
local terms energy: -280.863906
where:
bonds (distance) C4'-P energy: -40.616
bonds (distance) P-C4' energy: -52.330
flat angles C4'-P-C4' energy: -65.958
flat angles P-C4'-P energy: -43.721
tors. eta vs tors. theta energy: -78.238
Dist. restrs. and SS energy: 3.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -976.778182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.778182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.278743 (E_RNA)
where:
Base-Base interactions energy: -712.880
where: short stacking energy: -301.487
Base-Backbone interact. energy: 4.704
local terms energy: -277.103055
where:
bonds (distance) C4'-P energy: -52.413
bonds (distance) P-C4' energy: -37.547
flat angles C4'-P-C4' energy: -71.191
flat angles P-C4'-P energy: -37.939
tors. eta vs tors. theta energy: -78.014
Dist. restrs. and SS energy: 8.501 (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: 133
Temperature: 0.900000
Total energy: -1303.339681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.339681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.746047 (E_RNA)
where:
Base-Base interactions energy: -921.167
where: short stacking energy: -387.030
Base-Backbone interact. energy: -1.173
local terms energy: -383.406347
where:
bonds (distance) C4'-P energy: -75.405
bonds (distance) P-C4' energy: -71.701
flat angles C4'-P-C4' energy: -74.699
flat angles P-C4'-P energy: -48.104
tors. eta vs tors. theta energy: -113.497
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1251.456572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.456572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.391189 (E_RNA)
where:
Base-Base interactions energy: -892.103
where: short stacking energy: -372.319
Base-Backbone interact. energy: -0.833
local terms energy: -360.455314
where:
bonds (distance) C4'-P energy: -59.165
bonds (distance) P-C4' energy: -60.930
flat angles C4'-P-C4' energy: -78.079
flat angles P-C4'-P energy: -56.080
tors. eta vs tors. theta energy: -106.201
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1225.265623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.265623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.642734 (E_RNA)
where:
Base-Base interactions energy: -873.377
where: short stacking energy: -350.277
Base-Backbone interact. energy: -2.723
local terms energy: -351.543408
where:
bonds (distance) C4'-P energy: -60.113
bonds (distance) P-C4' energy: -58.658
flat angles C4'-P-C4' energy: -83.239
flat angles P-C4'-P energy: -50.729
tors. eta vs tors. theta energy: -98.804
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -1215.280060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.280060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.693411 (E_RNA)
where:
Base-Base interactions energy: -868.326
where: short stacking energy: -346.514
Base-Backbone interact. energy: -1.480
local terms energy: -349.132645
where:
bonds (distance) C4'-P energy: -64.000
bonds (distance) P-C4' energy: -62.666
flat angles C4'-P-C4' energy: -75.614
flat angles P-C4'-P energy: -49.521
tors. eta vs tors. theta energy: -97.332
Dist. restrs. and SS energy: 3.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -1171.521057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.521057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.532252 (E_RNA)
where:
Base-Base interactions energy: -834.231
where: short stacking energy: -345.528
Base-Backbone interact. energy: -0.957
local terms energy: -338.343947
where:
bonds (distance) C4'-P energy: -47.956
bonds (distance) P-C4' energy: -67.062
flat angles C4'-P-C4' energy: -68.763
flat angles P-C4'-P energy: -54.709
tors. eta vs tors. theta energy: -99.855
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: 6, replica: 2
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -1140.585117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.585117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.453570 (E_RNA)
where:
Base-Base interactions energy: -805.709
where: short stacking energy: -315.722
Base-Backbone interact. energy: -2.746
local terms energy: -333.998015
where:
bonds (distance) C4'-P energy: -65.310
bonds (distance) P-C4' energy: -52.178
flat angles C4'-P-C4' energy: -69.032
flat angles P-C4'-P energy: -54.647
tors. eta vs tors. theta energy: -92.830
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: 7, replica: 4
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -1126.371447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.371447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.234052 (E_RNA)
where:
Base-Base interactions energy: -813.070
where: short stacking energy: -317.993
Base-Backbone interact. energy: -1.438
local terms energy: -314.725996
where:
bonds (distance) C4'-P energy: -53.682
bonds (distance) P-C4' energy: -63.290
flat angles C4'-P-C4' energy: -66.234
flat angles P-C4'-P energy: -43.678
tors. eta vs tors. theta energy: -87.841
Dist. restrs. and SS energy: 2.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -1069.131635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.131635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.461064 (E_RNA)
where:
Base-Base interactions energy: -769.280
where: short stacking energy: -315.041
Base-Backbone interact. energy: 2.814
local terms energy: -305.995426
where:
bonds (distance) C4'-P energy: -60.500
bonds (distance) P-C4' energy: -54.934
flat angles C4'-P-C4' energy: -57.881
flat angles P-C4'-P energy: -48.831
tors. eta vs tors. theta energy: -83.850
Dist. restrs. and SS energy: 3.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -1042.216305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.216305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.229315 (E_RNA)
where:
Base-Base interactions energy: -763.133
where: short stacking energy: -304.854
Base-Backbone interact. energy: -1.140
local terms energy: -285.957188
where:
bonds (distance) C4'-P energy: -46.669
bonds (distance) P-C4' energy: -52.423
flat angles C4'-P-C4' energy: -70.749
flat angles P-C4'-P energy: -35.488
tors. eta vs tors. theta energy: -80.628
Dist. restrs. and SS energy: 8.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -940.907326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.907326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.842143 (E_RNA)
where:
Base-Base interactions energy: -680.139
where: short stacking energy: -261.854
Base-Backbone interact. energy: 5.940
local terms energy: -274.642863
where:
bonds (distance) C4'-P energy: -46.749
bonds (distance) P-C4' energy: -64.599
flat angles C4'-P-C4' energy: -53.284
flat angles P-C4'-P energy: -46.573
tors. eta vs tors. theta energy: -63.439
Dist. restrs. and SS energy: 7.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1318.456875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.456875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.241941 (E_RNA)
where:
Base-Base interactions energy: -939.904
where: short stacking energy: -406.905
Base-Backbone interact. energy: -1.631
local terms energy: -378.707106
where:
bonds (distance) C4'-P energy: -68.837
bonds (distance) P-C4' energy: -63.754
flat angles C4'-P-C4' energy: -80.681
flat angles P-C4'-P energy: -51.773
tors. eta vs tors. theta energy: -113.663
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1263.218507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.218507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.245637 (E_RNA)
where:
Base-Base interactions energy: -886.648
where: short stacking energy: -363.455
Base-Backbone interact. energy: -0.394
local terms energy: -377.203789
where:
bonds (distance) C4'-P energy: -71.219
bonds (distance) P-C4' energy: -62.219
flat angles C4'-P-C4' energy: -81.718
flat angles P-C4'-P energy: -54.205
tors. eta vs tors. theta energy: -107.842
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1234.532447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.532447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.048233 (E_RNA)
where:
Base-Base interactions energy: -891.352
where: short stacking energy: -369.798
Base-Backbone interact. energy: -1.198
local terms energy: -343.498991
where:
bonds (distance) C4'-P energy: -62.748
bonds (distance) P-C4' energy: -57.822
flat angles C4'-P-C4' energy: -72.525
flat angles P-C4'-P energy: -50.178
tors. eta vs tors. theta energy: -100.227
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1197.167699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.167699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.238078 (E_RNA)
where:
Base-Base interactions energy: -842.562
where: short stacking energy: -357.150
Base-Backbone interact. energy: -1.068
local terms energy: -355.608695
where:
bonds (distance) C4'-P energy: -62.419
bonds (distance) P-C4' energy: -60.510
flat angles C4'-P-C4' energy: -78.979
flat angles P-C4'-P energy: -54.756
tors. eta vs tors. theta energy: -98.946
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -1160.615583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.615583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.633856 (E_RNA)
where:
Base-Base interactions energy: -815.935
where: short stacking energy: -338.060
Base-Backbone interact. energy: 0.041
local terms energy: -346.739928
where:
bonds (distance) C4'-P energy: -71.150
bonds (distance) P-C4' energy: -67.099
flat angles C4'-P-C4' energy: -68.979
flat angles P-C4'-P energy: -48.006
tors. eta vs tors. theta energy: -91.506
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: 6, replica: 2
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -1158.643258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.643258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.853376 (E_RNA)
where:
Base-Base interactions energy: -825.472
where: short stacking energy: -336.736
Base-Backbone interact. energy: 1.659
local terms energy: -337.040772
where:
bonds (distance) C4'-P energy: -57.402
bonds (distance) P-C4' energy: -61.137
flat angles C4'-P-C4' energy: -70.295
flat angles P-C4'-P energy: -51.551
tors. eta vs tors. theta energy: -96.655
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -1129.355269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.355269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.652193 (E_RNA)
where:
Base-Base interactions energy: -819.977
where: short stacking energy: -320.095
Base-Backbone interact. energy: -0.524
local terms energy: -310.151315
where:
bonds (distance) C4'-P energy: -56.970
bonds (distance) P-C4' energy: -52.389
flat angles C4'-P-C4' energy: -68.564
flat angles P-C4'-P energy: -47.300
tors. eta vs tors. theta energy: -84.928
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -1091.921132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.921132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.327819 (E_RNA)
where:
Base-Base interactions energy: -780.604
where: short stacking energy: -308.999
Base-Backbone interact. energy: -0.567
local terms energy: -314.156686
where:
bonds (distance) C4'-P energy: -52.660
bonds (distance) P-C4' energy: -54.953
flat angles C4'-P-C4' energy: -65.797
flat angles P-C4'-P energy: -45.310
tors. eta vs tors. theta energy: -95.437
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: 9, replica: 8
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -1054.412484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.412484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.024696 (E_RNA)
where:
Base-Base interactions energy: -767.025
where: short stacking energy: -294.053
Base-Backbone interact. energy: 1.116
local terms energy: -290.115535
where:
bonds (distance) C4'-P energy: -49.761
bonds (distance) P-C4' energy: -60.349
flat angles C4'-P-C4' energy: -57.630
flat angles P-C4'-P energy: -40.474
tors. eta vs tors. theta energy: -81.901
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -944.271665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.271665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.754380 (E_RNA)
where:
Base-Base interactions energy: -679.263
where: short stacking energy: -253.819
Base-Backbone interact. energy: -2.105
local terms energy: -267.386115
where:
bonds (distance) C4'-P energy: -47.307
bonds (distance) P-C4' energy: -57.848
flat angles C4'-P-C4' energy: -60.042
flat angles P-C4'-P energy: -40.976
tors. eta vs tors. theta energy: -61.213
Dist. restrs. and SS energy: 4.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1298.865302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.865302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.360882 (E_RNA)
where:
Base-Base interactions energy: -925.921
where: short stacking energy: -389.942
Base-Backbone interact. energy: 2.754
local terms energy: -377.193353
where:
bonds (distance) C4'-P energy: -70.368
bonds (distance) P-C4' energy: -69.784
flat angles C4'-P-C4' energy: -71.687
flat angles P-C4'-P energy: -54.084
tors. eta vs tors. theta energy: -111.270
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: 2, replica: 7
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1264.010273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.010273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.992854 (E_RNA)
where:
Base-Base interactions energy: -891.804
where: short stacking energy: -367.143
Base-Backbone interact. energy: -1.510
local terms energy: -372.679291
where:
bonds (distance) C4'-P energy: -71.783
bonds (distance) P-C4' energy: -65.505
flat angles C4'-P-C4' energy: -77.545
flat angles P-C4'-P energy: -51.455
tors. eta vs tors. theta energy: -106.392
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1227.551124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.551124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.011174 (E_RNA)
where:
Base-Base interactions energy: -874.393
where: short stacking energy: -365.026
Base-Backbone interact. energy: -1.616
local terms energy: -353.002156
where:
bonds (distance) C4'-P energy: -54.874
bonds (distance) P-C4' energy: -64.051
flat angles C4'-P-C4' energy: -75.495
flat angles P-C4'-P energy: -56.374
tors. eta vs tors. theta energy: -102.209
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: 4, replica: 6
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1208.611825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.611825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.629645 (E_RNA)
where:
Base-Base interactions energy: -862.617
where: short stacking energy: -355.427
Base-Backbone interact. energy: 2.496
local terms energy: -350.508718
where:
bonds (distance) C4'-P energy: -57.340
bonds (distance) P-C4' energy: -62.251
flat angles C4'-P-C4' energy: -75.537
flat angles P-C4'-P energy: -54.159
tors. eta vs tors. theta energy: -101.222
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: 1
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1198.832720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.832720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.815677 (E_RNA)
where:
Base-Base interactions energy: -850.721
where: short stacking energy: -353.154
Base-Backbone interact. energy: 0.488
local terms energy: -350.581913
where:
bonds (distance) C4'-P energy: -55.839
bonds (distance) P-C4' energy: -63.520
flat angles C4'-P-C4' energy: -77.622
flat angles P-C4'-P energy: -50.835
tors. eta vs tors. theta energy: -102.767
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -1143.147574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.106796 (E_RNA)
where:
Base-Base interactions energy: -810.883
where: short stacking energy: -323.691
Base-Backbone interact. energy: -0.951
local terms energy: -333.272280
where:
bonds (distance) C4'-P energy: -65.438
bonds (distance) P-C4' energy: -56.437
flat angles C4'-P-C4' energy: -68.385
flat angles P-C4'-P energy: -45.466
tors. eta vs tors. theta energy: -97.547
Dist. restrs. and SS energy: 1.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -1122.681848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.681848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.233945 (E_RNA)
where:
Base-Base interactions energy: -805.755
where: short stacking energy: -340.426
Base-Backbone interact. energy: -0.637
local terms energy: -318.842348
where:
bonds (distance) C4'-P energy: -48.930
bonds (distance) P-C4' energy: -63.691
flat angles C4'-P-C4' energy: -62.497
flat angles P-C4'-P energy: -44.723
tors. eta vs tors. theta energy: -99.001
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -1110.204721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.204721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.642601 (E_RNA)
where:
Base-Base interactions energy: -787.943
where: short stacking energy: -326.558
Base-Backbone interact. energy: -0.669
local terms energy: -325.332304
where:
bonds (distance) C4'-P energy: -63.262
bonds (distance) P-C4' energy: -51.980
flat angles C4'-P-C4' energy: -71.214
flat angles P-C4'-P energy: -48.695
tors. eta vs tors. theta energy: -90.181
Dist. restrs. and SS energy: 3.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -1025.980986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.980986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.203551 (E_RNA)
where:
Base-Base interactions energy: -730.181
where: short stacking energy: -295.952
Base-Backbone interact. energy: -0.777
local terms energy: -298.245844
where:
bonds (distance) C4'-P energy: -49.701
bonds (distance) P-C4' energy: -53.215
flat angles C4'-P-C4' energy: -61.576
flat angles P-C4'-P energy: -45.212
tors. eta vs tors. theta energy: -88.542
Dist. restrs. and SS energy: 3.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -1012.921493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.921493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.018748 (E_RNA)
where:
Base-Base interactions energy: -724.837
where: short stacking energy: -281.089
Base-Backbone interact. energy: -1.566
local terms energy: -292.615087
where:
bonds (distance) C4'-P energy: -52.160
bonds (distance) P-C4' energy: -64.987
flat angles C4'-P-C4' energy: -60.823
flat angles P-C4'-P energy: -37.872
tors. eta vs tors. theta energy: -76.772
Dist. restrs. and SS energy: 6.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1308.432231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.432231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.460805 (E_RNA)
where:
Base-Base interactions energy: -922.798
where: short stacking energy: -391.696
Base-Backbone interact. energy: 0.386
local terms energy: -388.048623
where:
bonds (distance) C4'-P energy: -63.577
bonds (distance) P-C4' energy: -70.867
flat angles C4'-P-C4' energy: -80.271
flat angles P-C4'-P energy: -54.598
tors. eta vs tors. theta energy: -118.735
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1270.550260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.550260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.983139 (E_RNA)
where:
Base-Base interactions energy: -915.379
where: short stacking energy: -382.045
Base-Backbone interact. energy: -0.023
local terms energy: -357.208043
where:
bonds (distance) C4'-P energy: -68.578
bonds (distance) P-C4' energy: -45.764
flat angles C4'-P-C4' energy: -81.828
flat angles P-C4'-P energy: -49.829
tors. eta vs tors. theta energy: -111.209
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1228.814534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.814534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.527454 (E_RNA)
where:
Base-Base interactions energy: -863.695
where: short stacking energy: -359.078
Base-Backbone interact. energy: -1.904
local terms energy: -364.928991
where:
bonds (distance) C4'-P energy: -59.126
bonds (distance) P-C4' energy: -69.179
flat angles C4'-P-C4' energy: -73.902
flat angles P-C4'-P energy: -55.948
tors. eta vs tors. theta energy: -106.774
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: 4, replica: 6
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1219.628564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.628564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.754133 (E_RNA)
where:
Base-Base interactions energy: -868.740
where: short stacking energy: -359.239
Base-Backbone interact. energy: -0.966
local terms energy: -352.048104
where:
bonds (distance) C4'-P energy: -64.490
bonds (distance) P-C4' energy: -54.709
flat angles C4'-P-C4' energy: -74.836
flat angles P-C4'-P energy: -48.801
tors. eta vs tors. theta energy: -109.213
Dist. restrs. and SS energy: 2.126 (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: 1
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1193.421820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.421820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.643513 (E_RNA)
where:
Base-Base interactions energy: -857.495
where: short stacking energy: -347.572
Base-Backbone interact. energy: -2.336
local terms energy: -335.966735
where:
bonds (distance) C4'-P energy: -44.838
bonds (distance) P-C4' energy: -62.080
flat angles C4'-P-C4' energy: -75.251
flat angles P-C4'-P energy: -51.212
tors. eta vs tors. theta energy: -102.585
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -1167.787643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.787643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.169738 (E_RNA)
where:
Base-Base interactions energy: -830.455
where: short stacking energy: -326.951
Base-Backbone interact. energy: -0.893
local terms energy: -338.822013
where:
bonds (distance) C4'-P energy: -59.330
bonds (distance) P-C4' energy: -64.539
flat angles C4'-P-C4' energy: -69.877
flat angles P-C4'-P energy: -53.562
tors. eta vs tors. theta energy: -91.515
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -1104.423401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.423401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.515866 (E_RNA)
where:
Base-Base interactions energy: -797.693
where: short stacking energy: -335.812
Base-Backbone interact. energy: -0.352
local terms energy: -312.672157
where:
bonds (distance) C4'-P energy: -55.829
bonds (distance) P-C4' energy: -63.636
flat angles C4'-P-C4' energy: -55.184
flat angles P-C4'-P energy: -41.979
tors. eta vs tors. theta energy: -96.044
Dist. restrs. and SS energy: 3.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.201 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -1108.576444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.576444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.796591 (E_RNA)
where:
Base-Base interactions energy: -805.313
where: short stacking energy: -327.986
Base-Backbone interact. energy: 0.369
local terms energy: -305.853070
where:
bonds (distance) C4'-P energy: -40.011
bonds (distance) P-C4' energy: -59.756
flat angles C4'-P-C4' energy: -61.247
flat angles P-C4'-P energy: -48.581
tors. eta vs tors. theta energy: -96.259
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -1017.630751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.630751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.933461 (E_RNA)
where:
Base-Base interactions energy: -732.805
where: short stacking energy: -285.777
Base-Backbone interact. energy: 0.155
local terms energy: -290.282800
where:
bonds (distance) C4'-P energy: -47.796
bonds (distance) P-C4' energy: -57.299
flat angles C4'-P-C4' energy: -60.158
flat angles P-C4'-P energy: -39.990
tors. eta vs tors. theta energy: -85.039
Dist. restrs. and SS energy: 5.303 (S_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: 136
Temperature: 1.350000
Total energy: -931.980021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.980021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.517532 (E_RNA)
where:
Base-Base interactions energy: -679.768
where: short stacking energy: -275.492
Base-Backbone interact. energy: -1.263
local terms energy: -261.487229
where:
bonds (distance) C4'-P energy: -44.642
bonds (distance) P-C4' energy: -60.613
flat angles C4'-P-C4' energy: -52.980
flat angles P-C4'-P energy: -34.446
tors. eta vs tors. theta energy: -68.806
Dist. restrs. and SS energy: 10.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1306.526952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.526952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.000627 (E_RNA)
where:
Base-Base interactions energy: -927.005
where: short stacking energy: -384.499
Base-Backbone interact. energy: -1.167
local terms energy: -380.828487
where:
bonds (distance) C4'-P energy: -61.400
bonds (distance) P-C4' energy: -67.413
flat angles C4'-P-C4' energy: -76.475
flat angles P-C4'-P energy: -60.577
tors. eta vs tors. theta energy: -114.963
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1256.952288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.952288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.997813 (E_RNA)
where:
Base-Base interactions energy: -880.653
where: short stacking energy: -357.235
Base-Backbone interact. energy: -2.775
local terms energy: -375.569981
where:
bonds (distance) C4'-P energy: -58.656
bonds (distance) P-C4' energy: -77.078
flat angles C4'-P-C4' energy: -72.432
flat angles P-C4'-P energy: -59.123
tors. eta vs tors. theta energy: -108.281
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1228.159426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.159426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.559258 (E_RNA)
where:
Base-Base interactions energy: -867.867
where: short stacking energy: -365.490
Base-Backbone interact. energy: -0.247
local terms energy: -362.445046
where:
bonds (distance) C4'-P energy: -65.271
bonds (distance) P-C4' energy: -63.782
flat angles C4'-P-C4' energy: -78.806
flat angles P-C4'-P energy: -54.011
tors. eta vs tors. theta energy: -100.575
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1194.189781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.189781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.010511 (E_RNA)
where:
Base-Base interactions energy: -857.998
where: short stacking energy: -356.512
Base-Backbone interact. energy: -1.222
local terms energy: -336.790554
where:
bonds (distance) C4'-P energy: -51.891
bonds (distance) P-C4' energy: -55.098
flat angles C4'-P-C4' energy: -71.253
flat angles P-C4'-P energy: -55.746
tors. eta vs tors. theta energy: -102.803
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -1172.381916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.381916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.009770 (E_RNA)
where:
Base-Base interactions energy: -840.981
where: short stacking energy: -339.586
Base-Backbone interact. energy: -0.611
local terms energy: -333.417600
where:
bonds (distance) C4'-P energy: -51.482
bonds (distance) P-C4' energy: -64.129
flat angles C4'-P-C4' energy: -74.169
flat angles P-C4'-P energy: -51.532
tors. eta vs tors. theta energy: -92.105
Dist. restrs. and SS energy: 2.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -1149.686089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.686089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.468371 (E_RNA)
where:
Base-Base interactions energy: -830.959
where: short stacking energy: -331.024
Base-Backbone interact. energy: 0.574
local terms energy: -321.082910
where:
bonds (distance) C4'-P energy: -51.259
bonds (distance) P-C4' energy: -55.156
flat angles C4'-P-C4' energy: -75.424
flat angles P-C4'-P energy: -42.007
tors. eta vs tors. theta energy: -97.237
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -1107.201826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.201826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.568882 (E_RNA)
where:
Base-Base interactions energy: -780.244
where: short stacking energy: -313.846
Base-Backbone interact. energy: -0.560
local terms energy: -327.765006
where:
bonds (distance) C4'-P energy: -41.303
bonds (distance) P-C4' energy: -63.046
flat angles C4'-P-C4' energy: -72.562
flat angles P-C4'-P energy: -56.644
tors. eta vs tors. theta energy: -94.210
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -1090.995176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.995176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.099172 (E_RNA)
where:
Base-Base interactions energy: -779.358
where: short stacking energy: -306.851
Base-Backbone interact. energy: 2.360
local terms energy: -316.101623
where:
bonds (distance) C4'-P energy: -57.077
bonds (distance) P-C4' energy: -58.761
flat angles C4'-P-C4' energy: -68.385
flat angles P-C4'-P energy: -39.602
tors. eta vs tors. theta energy: -92.276
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -1023.316936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.316936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.798997 (E_RNA)
where:
Base-Base interactions energy: -756.236
where: short stacking energy: -306.448
Base-Backbone interact. energy: -0.929
local terms energy: -268.634591
where:
bonds (distance) C4'-P energy: -35.235
bonds (distance) P-C4' energy: -62.017
flat angles C4'-P-C4' energy: -51.677
flat angles P-C4'-P energy: -39.659
tors. eta vs tors. theta energy: -80.046
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: 10, replica: 10
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -976.386390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.386390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.732134 (E_RNA)
where:
Base-Base interactions energy: -707.097
where: short stacking energy: -275.480
Base-Backbone interact. energy: -1.003
local terms energy: -271.632275
where:
bonds (distance) C4'-P energy: -57.385
bonds (distance) P-C4' energy: -50.629
flat angles C4'-P-C4' energy: -55.847
flat angles P-C4'-P energy: -40.414
tors. eta vs tors. theta energy: -67.357
Dist. restrs. and SS energy: 3.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1283.722607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.722607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.128227 (E_RNA)
where:
Base-Base interactions energy: -909.120
where: short stacking energy: -380.776
Base-Backbone interact. energy: -1.555
local terms energy: -374.453927
where:
bonds (distance) C4'-P energy: -67.177
bonds (distance) P-C4' energy: -68.786
flat angles C4'-P-C4' energy: -79.522
flat angles P-C4'-P energy: -53.554
tors. eta vs tors. theta energy: -105.415
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1298.507731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.507731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.768668 (E_RNA)
where:
Base-Base interactions energy: -926.203
where: short stacking energy: -365.964
Base-Backbone interact. energy: -2.331
local terms energy: -372.234598
where:
bonds (distance) C4'-P energy: -68.429
bonds (distance) P-C4' energy: -64.945
flat angles C4'-P-C4' energy: -73.631
flat angles P-C4'-P energy: -58.800
tors. eta vs tors. theta energy: -106.429
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1233.293241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.293241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.935575 (E_RNA)
where:
Base-Base interactions energy: -874.503
where: short stacking energy: -360.149
Base-Backbone interact. energy: -1.974
local terms energy: -358.457657
where:
bonds (distance) C4'-P energy: -61.012
bonds (distance) P-C4' energy: -70.329
flat angles C4'-P-C4' energy: -71.037
flat angles P-C4'-P energy: -51.601
tors. eta vs tors. theta energy: -104.479
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1203.241809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.241809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.557023 (E_RNA)
where:
Base-Base interactions energy: -852.709
where: short stacking energy: -356.196
Base-Backbone interact. energy: -1.030
local terms energy: -350.817332
where:
bonds (distance) C4'-P energy: -59.853
bonds (distance) P-C4' energy: -53.355
flat angles C4'-P-C4' energy: -79.815
flat angles P-C4'-P energy: -52.985
tors. eta vs tors. theta energy: -104.809
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: 5, replica: 1
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1194.285307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.285307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.542188 (E_RNA)
where:
Base-Base interactions energy: -862.581
where: short stacking energy: -340.261
Base-Backbone interact. energy: -1.139
local terms energy: -332.822802
where:
bonds (distance) C4'-P energy: -64.879
bonds (distance) P-C4' energy: -47.465
flat angles C4'-P-C4' energy: -80.318
flat angles P-C4'-P energy: -44.844
tors. eta vs tors. theta energy: -95.318
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -1132.842960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.842960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.433494 (E_RNA)
where:
Base-Base interactions energy: -809.392
where: short stacking energy: -317.428
Base-Backbone interact. energy: -0.260
local terms energy: -323.781736
where:
bonds (distance) C4'-P energy: -61.388
bonds (distance) P-C4' energy: -63.476
flat angles C4'-P-C4' energy: -63.566
flat angles P-C4'-P energy: -48.771
tors. eta vs tors. theta energy: -86.581
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: 138
Temperature: 1.200000
Total energy: -1099.098102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.098102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.395026 (E_RNA)
where:
Base-Base interactions energy: -789.996
where: short stacking energy: -317.487
Base-Backbone interact. energy: 1.758
local terms energy: -312.156970
where:
bonds (distance) C4'-P energy: -63.541
bonds (distance) P-C4' energy: -50.602
flat angles C4'-P-C4' energy: -55.647
flat angles P-C4'-P energy: -49.746
tors. eta vs tors. theta energy: -92.621
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -1091.329443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.329443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.992017 (E_RNA)
where:
Base-Base interactions energy: -771.644
where: short stacking energy: -316.256
Base-Backbone interact. energy: -1.606
local terms energy: -320.741371
where:
bonds (distance) C4'-P energy: -52.946
bonds (distance) P-C4' energy: -72.391
flat angles C4'-P-C4' energy: -63.245
flat angles P-C4'-P energy: -44.253
tors. eta vs tors. theta energy: -87.907
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -1048.108353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.108353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.721899 (E_RNA)
where:
Base-Base interactions energy: -753.492
where: short stacking energy: -296.831
Base-Backbone interact. energy: -1.507
local terms energy: -296.722771
where:
bonds (distance) C4'-P energy: -61.932
bonds (distance) P-C4' energy: -58.164
flat angles C4'-P-C4' energy: -61.345
flat angles P-C4'-P energy: -40.875
tors. eta vs tors. theta energy: -74.407
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: 10, replica: 10
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -980.043695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.043695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.175892 (E_RNA)
where:
Base-Base interactions energy: -692.687
where: short stacking energy: -271.629
Base-Backbone interact. energy: -0.264
local terms energy: -292.224234
where:
bonds (distance) C4'-P energy: -58.178
bonds (distance) P-C4' energy: -50.669
flat angles C4'-P-C4' energy: -71.603
flat angles P-C4'-P energy: -36.969
tors. eta vs tors. theta energy: -74.806
Dist. restrs. and SS energy: 5.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1288.952106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.952106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.198102 (E_RNA)
where:
Base-Base interactions energy: -910.960
where: short stacking energy: -375.030
Base-Backbone interact. energy: -1.742
local terms energy: -378.496299
where:
bonds (distance) C4'-P energy: -68.468
bonds (distance) P-C4' energy: -57.709
flat angles C4'-P-C4' energy: -85.418
flat angles P-C4'-P energy: -54.854
tors. eta vs tors. theta energy: -112.048
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1268.511017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.511017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.302005 (E_RNA)
where:
Base-Base interactions energy: -900.459
where: short stacking energy: -374.680
Base-Backbone interact. energy: -1.176
local terms energy: -368.667319
where:
bonds (distance) C4'-P energy: -65.956
bonds (distance) P-C4' energy: -64.106
flat angles C4'-P-C4' energy: -73.361
flat angles P-C4'-P energy: -52.884
tors. eta vs tors. theta energy: -112.361
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1221.809427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.809427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.567685 (E_RNA)
where:
Base-Base interactions energy: -862.385
where: short stacking energy: -355.532
Base-Backbone interact. energy: 0.130
local terms energy: -361.312841
where:
bonds (distance) C4'-P energy: -68.810
bonds (distance) P-C4' energy: -64.241
flat angles C4'-P-C4' energy: -76.382
flat angles P-C4'-P energy: -50.135
tors. eta vs tors. theta energy: -101.744
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1207.805517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.805517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.436932 (E_RNA)
where:
Base-Base interactions energy: -855.468
where: short stacking energy: -352.164
Base-Backbone interact. energy: -0.801
local terms energy: -353.167178
where:
bonds (distance) C4'-P energy: -58.220
bonds (distance) P-C4' energy: -61.810
flat angles C4'-P-C4' energy: -70.060
flat angles P-C4'-P energy: -52.943
tors. eta vs tors. theta energy: -110.134
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1220.060632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.060632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.431785 (E_RNA)
where:
Base-Base interactions energy: -867.017
where: short stacking energy: -336.006
Base-Backbone interact. energy: -2.912
local terms energy: -353.502334
where:
bonds (distance) C4'-P energy: -61.303
bonds (distance) P-C4' energy: -71.046
flat angles C4'-P-C4' energy: -74.711
flat angles P-C4'-P energy: -45.761
tors. eta vs tors. theta energy: -100.680
Dist. restrs. and SS energy: 3.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -1140.450238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.450238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.433944 (E_RNA)
where:
Base-Base interactions energy: -811.749
where: short stacking energy: -316.899
Base-Backbone interact. energy: 0.652
local terms energy: -331.336509
where:
bonds (distance) C4'-P energy: -64.860
bonds (distance) P-C4' energy: -65.247
flat angles C4'-P-C4' energy: -69.200
flat angles P-C4'-P energy: -41.587
tors. eta vs tors. theta energy: -90.442
Dist. restrs. and SS energy: 1.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -1106.952990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.952990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.084286 (E_RNA)
where:
Base-Base interactions energy: -781.158
where: short stacking energy: -321.449
Base-Backbone interact. energy: -0.117
local terms energy: -327.809992
where:
bonds (distance) C4'-P energy: -57.926
bonds (distance) P-C4' energy: -60.514
flat angles C4'-P-C4' energy: -71.903
flat angles P-C4'-P energy: -45.915
tors. eta vs tors. theta energy: -91.552
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: 8, replica: 3
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -1076.782312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.782312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.739139 (E_RNA)
where:
Base-Base interactions energy: -772.988
where: short stacking energy: -308.442
Base-Backbone interact. energy: -0.526
local terms energy: -306.224611
where:
bonds (distance) C4'-P energy: -62.973
bonds (distance) P-C4' energy: -57.622
flat angles C4'-P-C4' energy: -56.126
flat angles P-C4'-P energy: -35.467
tors. eta vs tors. theta energy: -94.037
Dist. restrs. and SS energy: 2.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -1078.966770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.966770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.721980 (E_RNA)
where:
Base-Base interactions energy: -765.939
where: short stacking energy: -308.843
Base-Backbone interact. energy: -1.080
local terms energy: -314.703122
where:
bonds (distance) C4'-P energy: -59.575
bonds (distance) P-C4' energy: -60.294
flat angles C4'-P-C4' energy: -68.190
flat angles P-C4'-P energy: -38.936
tors. eta vs tors. theta energy: -87.710
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -977.128921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.128921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.775802 (E_RNA)
where:
Base-Base interactions energy: -693.374
where: short stacking energy: -262.840
Base-Backbone interact. energy: -1.092
local terms energy: -291.309438
where:
bonds (distance) C4'-P energy: -57.146
bonds (distance) P-C4' energy: -49.948
flat angles C4'-P-C4' energy: -63.769
flat angles P-C4'-P energy: -47.997
tors. eta vs tors. theta energy: -72.449
Dist. restrs. and SS energy: 8.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1306.195993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.195993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.973996 (E_RNA)
where:
Base-Base interactions energy: -927.288
where: short stacking energy: -378.109
Base-Backbone interact. energy: -1.174
local terms energy: -379.512033
where:
bonds (distance) C4'-P energy: -66.564
bonds (distance) P-C4' energy: -71.770
flat angles C4'-P-C4' energy: -79.800
flat angles P-C4'-P energy: -55.178
tors. eta vs tors. theta energy: -106.199
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1286.527142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.527142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.987511 (E_RNA)
where:
Base-Base interactions energy: -901.524
where: short stacking energy: -385.245
Base-Backbone interact. energy: 1.273
local terms energy: -389.462399
where:
bonds (distance) C4'-P energy: -69.358
bonds (distance) P-C4' energy: -70.621
flat angles C4'-P-C4' energy: -78.591
flat angles P-C4'-P energy: -61.514
tors. eta vs tors. theta energy: -109.378
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1231.790978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.790978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.079297 (E_RNA)
where:
Base-Base interactions energy: -865.161
where: short stacking energy: -363.447
Base-Backbone interact. energy: -1.700
local terms energy: -366.217985
where:
bonds (distance) C4'-P energy: -61.040
bonds (distance) P-C4' energy: -62.757
flat angles C4'-P-C4' energy: -77.868
flat angles P-C4'-P energy: -53.258
tors. eta vs tors. theta energy: -111.295
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: 4, replica: 5
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1229.510139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.510139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.836430 (E_RNA)
where:
Base-Base interactions energy: -862.890
where: short stacking energy: -348.332
Base-Backbone interact. energy: -1.266
local terms energy: -366.680419
where:
bonds (distance) C4'-P energy: -71.206
bonds (distance) P-C4' energy: -61.474
flat angles C4'-P-C4' energy: -75.677
flat angles P-C4'-P energy: -55.369
tors. eta vs tors. theta energy: -102.954
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: 5, replica: 1
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -1187.541011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.541011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.657425 (E_RNA)
where:
Base-Base interactions energy: -844.962
where: short stacking energy: -341.900
Base-Backbone interact. energy: -0.011
local terms energy: -344.684430
where:
bonds (distance) C4'-P energy: -63.087
bonds (distance) P-C4' energy: -72.794
flat angles C4'-P-C4' energy: -67.880
flat angles P-C4'-P energy: -51.157
tors. eta vs tors. theta energy: -89.766
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -1132.301159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.301159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.617847 (E_RNA)
where:
Base-Base interactions energy: -826.756
where: short stacking energy: -341.085
Base-Backbone interact. energy: -1.475
local terms energy: -306.387248
where:
bonds (distance) C4'-P energy: -53.052
bonds (distance) P-C4' energy: -54.150
flat angles C4'-P-C4' energy: -67.103
flat angles P-C4'-P energy: -38.380
tors. eta vs tors. theta energy: -93.702
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: 7, replica: 2
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -1107.535217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.535217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.690771 (E_RNA)
where:
Base-Base interactions energy: -784.494
where: short stacking energy: -329.192
Base-Backbone interact. energy: -0.052
local terms energy: -326.144962
where:
bonds (distance) C4'-P energy: -60.720
bonds (distance) P-C4' energy: -68.038
flat angles C4'-P-C4' energy: -62.899
flat angles P-C4'-P energy: -41.627
tors. eta vs tors. theta energy: -92.861
Dist. restrs. and SS energy: 3.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -1081.209763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.209763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.354288 (E_RNA)
where:
Base-Base interactions energy: -763.287
where: short stacking energy: -318.484
Base-Backbone interact. energy: -1.326
local terms energy: -321.740461
where:
bonds (distance) C4'-P energy: -54.407
bonds (distance) P-C4' energy: -61.479
flat angles C4'-P-C4' energy: -69.283
flat angles P-C4'-P energy: -50.233
tors. eta vs tors. theta energy: -86.339
Dist. restrs. and SS energy: 5.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -1032.450151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.450151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.313586 (E_RNA)
where:
Base-Base interactions energy: -752.210
where: short stacking energy: -299.285
Base-Backbone interact. energy: 1.340
local terms energy: -285.443879
where:
bonds (distance) C4'-P energy: -40.933
bonds (distance) P-C4' energy: -45.223
flat angles C4'-P-C4' energy: -69.635
flat angles P-C4'-P energy: -37.409
tors. eta vs tors. theta energy: -92.244
Dist. restrs. and SS energy: 3.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -957.127708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.127708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.772880 (E_RNA)
where:
Base-Base interactions energy: -695.990
where: short stacking energy: -274.155
Base-Backbone interact. energy: 0.054
local terms energy: -269.837123
where:
bonds (distance) C4'-P energy: -62.208
bonds (distance) P-C4' energy: -45.528
flat angles C4'-P-C4' energy: -56.865
flat angles P-C4'-P energy: -27.892
tors. eta vs tors. theta energy: -77.344
Dist. restrs. and SS energy: 8.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1301.071637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.071637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.747145 (E_RNA)
where:
Base-Base interactions energy: -920.885
where: short stacking energy: -398.231
Base-Backbone interact. energy: -0.849
local terms energy: -381.012836
where:
bonds (distance) C4'-P energy: -63.132
bonds (distance) P-C4' energy: -69.742
flat angles C4'-P-C4' energy: -77.183
flat angles P-C4'-P energy: -57.513
tors. eta vs tors. theta energy: -113.443
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: 2, replica: 7
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1267.005149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.005149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.946179 (E_RNA)
where:
Base-Base interactions energy: -896.005
where: short stacking energy: -363.467
Base-Backbone interact. energy: -0.639
local terms energy: -372.302937
where:
bonds (distance) C4'-P energy: -68.655
bonds (distance) P-C4' energy: -74.712
flat angles C4'-P-C4' energy: -74.656
flat angles P-C4'-P energy: -54.653
tors. eta vs tors. theta energy: -99.627
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: 3, replica: 6
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -1229.741598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.741598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.050905 (E_RNA)
where:
Base-Base interactions energy: -869.209
where: short stacking energy: -371.879
Base-Backbone interact. energy: -0.268
local terms energy: -362.574181
where:
bonds (distance) C4'-P energy: -60.909
bonds (distance) P-C4' energy: -63.713
flat angles C4'-P-C4' energy: -70.717
flat angles P-C4'-P energy: -53.104
tors. eta vs tors. theta energy: -114.131
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: 4, replica: 5
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1194.343393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.343393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.175970 (E_RNA)
where:
Base-Base interactions energy: -850.711
where: short stacking energy: -353.975
Base-Backbone interact. energy: -1.456
local terms energy: -345.009571
where:
bonds (distance) C4'-P energy: -64.031
bonds (distance) P-C4' energy: -55.961
flat angles C4'-P-C4' energy: -75.445
flat angles P-C4'-P energy: -49.700
tors. eta vs tors. theta energy: -99.874
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -1152.855109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.855109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.800763 (E_RNA)
where:
Base-Base interactions energy: -823.901
where: short stacking energy: -324.874
Base-Backbone interact. energy: -1.921
local terms energy: -328.977829
where:
bonds (distance) C4'-P energy: -62.668
bonds (distance) P-C4' energy: -64.742
flat angles C4'-P-C4' energy: -74.390
flat angles P-C4'-P energy: -40.606
tors. eta vs tors. theta energy: -86.572
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -1141.089315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.089315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.696202 (E_RNA)
where:
Base-Base interactions energy: -810.107
where: short stacking energy: -334.475
Base-Backbone interact. energy: -1.869
local terms energy: -331.719630
where:
bonds (distance) C4'-P energy: -66.676
bonds (distance) P-C4' energy: -57.428
flat angles C4'-P-C4' energy: -69.276
flat angles P-C4'-P energy: -51.755
tors. eta vs tors. theta energy: -86.585
Dist. restrs. and SS energy: 2.607 (S_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: 141
Temperature: 1.200000
Total energy: -1113.149903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.149903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.218801 (E_RNA)
where:
Base-Base interactions energy: -810.172
where: short stacking energy: -333.975
Base-Backbone interact. energy: -1.910
local terms energy: -302.136437
where:
bonds (distance) C4'-P energy: -40.440
bonds (distance) P-C4' energy: -45.872
flat angles C4'-P-C4' energy: -74.782
flat angles P-C4'-P energy: -47.564
tors. eta vs tors. theta energy: -93.478
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -1122.176647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.176647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.975294 (E_RNA)
where:
Base-Base interactions energy: -819.997
where: short stacking energy: -336.492
Base-Backbone interact. energy: -0.382
local terms energy: -303.596393
where:
bonds (distance) C4'-P energy: -55.029
bonds (distance) P-C4' energy: -57.487
flat angles C4'-P-C4' energy: -68.679
flat angles P-C4'-P energy: -24.147
tors. eta vs tors. theta energy: -98.253
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: 9, replica: 8
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -1039.005662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.005662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.595757 (E_RNA)
where:
Base-Base interactions energy: -751.250
where: short stacking energy: -299.340
Base-Backbone interact. energy: -0.613
local terms energy: -289.732181
where:
bonds (distance) C4'-P energy: -54.386
bonds (distance) P-C4' energy: -55.514
flat angles C4'-P-C4' energy: -62.473
flat angles P-C4'-P energy: -41.662
tors. eta vs tors. theta energy: -75.697
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: 10, replica: 10
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -978.758390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.758390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.581398 (E_RNA)
where:
Base-Base interactions energy: -708.934
where: short stacking energy: -290.211
Base-Backbone interact. energy: -0.987
local terms energy: -277.660331
where:
bonds (distance) C4'-P energy: -50.137
bonds (distance) P-C4' energy: -48.602
flat angles C4'-P-C4' energy: -66.557
flat angles P-C4'-P energy: -28.346
tors. eta vs tors. theta energy: -84.018
Dist. restrs. and SS energy: 8.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1301.481765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.481765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.086598 (E_RNA)
where:
Base-Base interactions energy: -926.282
where: short stacking energy: -375.579
Base-Backbone interact. energy: -0.279
local terms energy: -376.525737
where:
bonds (distance) C4'-P energy: -71.813
bonds (distance) P-C4' energy: -64.374
flat angles C4'-P-C4' energy: -77.954
flat angles P-C4'-P energy: -56.498
tors. eta vs tors. theta energy: -105.887
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: 2, replica: 7
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -1263.841958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.841958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.560880 (E_RNA)
where:
Base-Base interactions energy: -894.025
where: short stacking energy: -367.998
Base-Backbone interact. energy: -0.672
local terms energy: -370.863875
where:
bonds (distance) C4'-P energy: -67.317
bonds (distance) P-C4' energy: -68.860
flat angles C4'-P-C4' energy: -73.226
flat angles P-C4'-P energy: -53.397
tors. eta vs tors. theta energy: -108.064
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -1219.358385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.358385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.603276 (E_RNA)
where:
Base-Base interactions energy: -858.607
where: short stacking energy: -337.906
Base-Backbone interact. energy: -0.231
local terms energy: -362.765554
where:
bonds (distance) C4'-P energy: -66.833
bonds (distance) P-C4' energy: -73.260
flat angles C4'-P-C4' energy: -73.906
flat angles P-C4'-P energy: -48.044
tors. eta vs tors. theta energy: -100.722
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1226.991364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.991364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.761111 (E_RNA)
where:
Base-Base interactions energy: -873.419
where: short stacking energy: -360.162
Base-Backbone interact. energy: -2.518
local terms energy: -352.823821
where:
bonds (distance) C4'-P energy: -63.456
bonds (distance) P-C4' energy: -54.276
flat angles C4'-P-C4' energy: -73.700
flat angles P-C4'-P energy: -58.462
tors. eta vs tors. theta energy: -102.930
Dist. restrs. and SS energy: 1.770 (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: 2
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1163.555799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.555799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.475472 (E_RNA)
where:
Base-Base interactions energy: -836.464
where: short stacking energy: -339.683
Base-Backbone interact. energy: -1.112
local terms energy: -327.899108
where:
bonds (distance) C4'-P energy: -56.417
bonds (distance) P-C4' energy: -56.909
flat angles C4'-P-C4' energy: -71.590
flat angles P-C4'-P energy: -49.083
tors. eta vs tors. theta energy: -93.900
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -1148.908875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.908875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.678906 (E_RNA)
where:
Base-Base interactions energy: -818.879
where: short stacking energy: -339.577
Base-Backbone interact. energy: -1.041
local terms energy: -330.758687
where:
bonds (distance) C4'-P energy: -51.697
bonds (distance) P-C4' energy: -64.343
flat angles C4'-P-C4' energy: -67.216
flat angles P-C4'-P energy: -51.697
tors. eta vs tors. theta energy: -95.806
Dist. restrs. and SS energy: 1.770 (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: 3
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -1130.403820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.403820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.949726 (E_RNA)
where:
Base-Base interactions energy: -811.280
where: short stacking energy: -329.786
Base-Backbone interact. energy: -1.607
local terms energy: -320.063238
where:
bonds (distance) C4'-P energy: -44.336
bonds (distance) P-C4' energy: -66.678
flat angles C4'-P-C4' energy: -66.727
flat angles P-C4'-P energy: -44.283
tors. eta vs tors. theta energy: -98.039
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -1075.243250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.243250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.589455 (E_RNA)
where:
Base-Base interactions energy: -767.083
where: short stacking energy: -300.311
Base-Backbone interact. energy: -1.934
local terms energy: -309.572269
where:
bonds (distance) C4'-P energy: -59.976
bonds (distance) P-C4' energy: -60.858
flat angles C4'-P-C4' energy: -69.546
flat angles P-C4'-P energy: -40.530
tors. eta vs tors. theta energy: -78.661
Dist. restrs. and SS energy: 3.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -1041.017861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.017861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.543424 (E_RNA)
where:
Base-Base interactions energy: -747.531
where: short stacking energy: -286.909
Base-Backbone interact. energy: 0.820
local terms energy: -296.833092
where:
bonds (distance) C4'-P energy: -55.425
bonds (distance) P-C4' energy: -62.445
flat angles C4'-P-C4' energy: -56.464
flat angles P-C4'-P energy: -44.663
tors. eta vs tors. theta energy: -77.836
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -985.754955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.754955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.381318 (E_RNA)
where:
Base-Base interactions energy: -709.664
where: short stacking energy: -277.795
Base-Backbone interact. energy: -1.372
local terms energy: -278.345230
where:
bonds (distance) C4'-P energy: -47.189
bonds (distance) P-C4' energy: -67.409
flat angles C4'-P-C4' energy: -58.488
flat angles P-C4'-P energy: -28.492
tors. eta vs tors. theta energy: -76.768
Dist. restrs. and SS energy: 3.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1301.193244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.193244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.614555 (E_RNA)
where:
Base-Base interactions energy: -917.217
where: short stacking energy: -380.509
Base-Backbone interact. energy: -1.068
local terms energy: -384.329169
where:
bonds (distance) C4'-P energy: -71.584
bonds (distance) P-C4' energy: -64.801
flat angles C4'-P-C4' energy: -80.078
flat angles P-C4'-P energy: -60.774
tors. eta vs tors. theta energy: -107.093
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: 2, replica: 7
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -1281.121697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.121697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.210516 (E_RNA)
where:
Base-Base interactions energy: -903.891
where: short stacking energy: -372.662
Base-Backbone interact. energy: -0.824
local terms energy: -377.495294
where:
bonds (distance) C4'-P energy: -73.767
bonds (distance) P-C4' energy: -63.900
flat angles C4'-P-C4' energy: -73.025
flat angles P-C4'-P energy: -51.032
tors. eta vs tors. theta energy: -115.772
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: 5
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1206.735838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.735838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.336601 (E_RNA)
where:
Base-Base interactions energy: -863.008
where: short stacking energy: -358.680
Base-Backbone interact. energy: -1.188
local terms energy: -344.141254
where:
bonds (distance) C4'-P energy: -62.312
bonds (distance) P-C4' energy: -67.938
flat angles C4'-P-C4' energy: -69.671
flat angles P-C4'-P energy: -47.609
tors. eta vs tors. theta energy: -96.611
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1199.764051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.764051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.238261 (E_RNA)
where:
Base-Base interactions energy: -860.699
where: short stacking energy: -359.399
Base-Backbone interact. energy: -0.988
local terms energy: -341.550426
where:
bonds (distance) C4'-P energy: -57.186
bonds (distance) P-C4' energy: -59.819
flat angles C4'-P-C4' energy: -74.366
flat angles P-C4'-P energy: -46.623
tors. eta vs tors. theta energy: -103.557
Dist. restrs. and SS energy: 3.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -1172.956916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.956916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.155294 (E_RNA)
where:
Base-Base interactions energy: -835.086
where: short stacking energy: -350.398
Base-Backbone interact. energy: -0.642
local terms energy: -340.427421
where:
bonds (distance) C4'-P energy: -44.306
bonds (distance) P-C4' energy: -64.872
flat angles C4'-P-C4' energy: -76.320
flat angles P-C4'-P energy: -52.921
tors. eta vs tors. theta energy: -102.009
Dist. restrs. and SS energy: 3.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -1127.305229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.305229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.332777 (E_RNA)
where:
Base-Base interactions energy: -801.176
where: short stacking energy: -314.753
Base-Backbone interact. energy: -0.342
local terms energy: -327.815090
where:
bonds (distance) C4'-P energy: -64.489
bonds (distance) P-C4' energy: -59.153
flat angles C4'-P-C4' energy: -63.631
flat angles P-C4'-P energy: -49.358
tors. eta vs tors. theta energy: -91.183
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: 143
Temperature: 1.200000
Total energy: -1116.150011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.150011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.621869 (E_RNA)
where:
Base-Base interactions energy: -807.297
where: short stacking energy: -323.722
Base-Backbone interact. energy: -1.228
local terms energy: -310.096895
where:
bonds (distance) C4'-P energy: -54.506
bonds (distance) P-C4' energy: -55.303
flat angles C4'-P-C4' energy: -70.380
flat angles P-C4'-P energy: -39.467
tors. eta vs tors. theta energy: -90.441
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -1091.832569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.832569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.867784 (E_RNA)
where:
Base-Base interactions energy: -794.776
where: short stacking energy: -318.173
Base-Backbone interact. energy: -0.668
local terms energy: -299.423067
where:
bonds (distance) C4'-P energy: -54.434
bonds (distance) P-C4' energy: -60.298
flat angles C4'-P-C4' energy: -56.624
flat angles P-C4'-P energy: -41.708
tors. eta vs tors. theta energy: -86.361
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: 9, replica: 8
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -1054.480763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.480763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.844103 (E_RNA)
where:
Base-Base interactions energy: -769.111
where: short stacking energy: -319.839
Base-Backbone interact. energy: 0.097
local terms energy: -288.830569
where:
bonds (distance) C4'-P energy: -45.024
bonds (distance) P-C4' energy: -51.268
flat angles C4'-P-C4' energy: -68.761
flat angles P-C4'-P energy: -35.818
tors. eta vs tors. theta energy: -87.960
Dist. restrs. and SS energy: 3.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -965.751580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.751580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.627683 (E_RNA)
where:
Base-Base interactions energy: -706.875
where: short stacking energy: -274.399
Base-Backbone interact. energy: -2.015
local terms energy: -261.736732
where:
bonds (distance) C4'-P energy: -38.002
bonds (distance) P-C4' energy: -56.042
flat angles C4'-P-C4' energy: -67.542
flat angles P-C4'-P energy: -35.622
tors. eta vs tors. theta energy: -64.530
Dist. restrs. and SS energy: 4.876 (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: 9
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1298.639457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.639457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.776242 (E_RNA)
where:
Base-Base interactions energy: -929.104
where: short stacking energy: -385.170
Base-Backbone interact. energy: 2.490
local terms energy: -374.162755
where:
bonds (distance) C4'-P energy: -65.967
bonds (distance) P-C4' energy: -59.966
flat angles C4'-P-C4' energy: -85.152
flat angles P-C4'-P energy: -53.825
tors. eta vs tors. theta energy: -109.253
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: 2, replica: 7
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1262.050744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.050744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.443832 (E_RNA)
where:
Base-Base interactions energy: -893.674
where: short stacking energy: -374.102
Base-Backbone interact. energy: -1.345
local terms energy: -368.424980
where:
bonds (distance) C4'-P energy: -59.796
bonds (distance) P-C4' energy: -61.834
flat angles C4'-P-C4' energy: -82.670
flat angles P-C4'-P energy: -53.050
tors. eta vs tors. theta energy: -111.075
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1200.221295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.221295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.150656 (E_RNA)
where:
Base-Base interactions energy: -844.335
where: short stacking energy: -333.006
Base-Backbone interact. energy: 0.526
local terms energy: -358.341635
where:
bonds (distance) C4'-P energy: -74.787
bonds (distance) P-C4' energy: -57.673
flat angles C4'-P-C4' energy: -70.732
flat angles P-C4'-P energy: -59.204
tors. eta vs tors. theta energy: -95.945
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1184.244451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.244451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.316640 (E_RNA)
where:
Base-Base interactions energy: -839.265
where: short stacking energy: -342.250
Base-Backbone interact. energy: -1.398
local terms energy: -344.653575
where:
bonds (distance) C4'-P energy: -60.969
bonds (distance) P-C4' energy: -61.554
flat angles C4'-P-C4' energy: -75.826
flat angles P-C4'-P energy: -42.769
tors. eta vs tors. theta energy: -103.535
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -1177.733647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.733647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.285827 (E_RNA)
where:
Base-Base interactions energy: -842.581
where: short stacking energy: -354.923
Base-Backbone interact. energy: -0.564
local terms energy: -336.140428
where:
bonds (distance) C4'-P energy: -59.475
bonds (distance) P-C4' energy: -55.516
flat angles C4'-P-C4' energy: -73.515
flat angles P-C4'-P energy: -50.370
tors. eta vs tors. theta energy: -97.265
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: 6, replica: 6
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -1144.050906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.050906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.374785 (E_RNA)
where:
Base-Base interactions energy: -801.094
where: short stacking energy: -324.723
Base-Backbone interact. energy: 0.275
local terms energy: -345.555903
where:
bonds (distance) C4'-P energy: -68.143
bonds (distance) P-C4' energy: -60.496
flat angles C4'-P-C4' energy: -67.341
flat angles P-C4'-P energy: -55.463
tors. eta vs tors. theta energy: -94.113
Dist. restrs. and SS energy: 2.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -1118.767340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.767340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.957425 (E_RNA)
where:
Base-Base interactions energy: -804.427
where: short stacking energy: -310.052
Base-Backbone interact. energy: 0.398
local terms energy: -316.928641
where:
bonds (distance) C4'-P energy: -53.089
bonds (distance) P-C4' energy: -63.776
flat angles C4'-P-C4' energy: -58.725
flat angles P-C4'-P energy: -46.091
tors. eta vs tors. theta energy: -95.248
Dist. restrs. and SS energy: 2.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -1070.692430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.692430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.799045 (E_RNA)
where:
Base-Base interactions energy: -779.492
where: short stacking energy: -299.216
Base-Backbone interact. energy: -0.536
local terms energy: -292.771201
where:
bonds (distance) C4'-P energy: -47.516
bonds (distance) P-C4' energy: -54.935
flat angles C4'-P-C4' energy: -66.571
flat angles P-C4'-P energy: -38.680
tors. eta vs tors. theta energy: -85.068
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -1027.158386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.158386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.172362 (E_RNA)
where:
Base-Base interactions energy: -724.346
where: short stacking energy: -285.415
Base-Backbone interact. energy: -0.990
local terms energy: -313.836655
where:
bonds (distance) C4'-P energy: -70.917
bonds (distance) P-C4' energy: -64.604
flat angles C4'-P-C4' energy: -57.071
flat angles P-C4'-P energy: -39.519
tors. eta vs tors. theta energy: -81.725
Dist. restrs. and SS energy: 12.014 (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: 10
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -977.670052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.670052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.259300 (E_RNA)
where:
Base-Base interactions energy: -704.651
where: short stacking energy: -272.999
Base-Backbone interact. energy: 4.024
local terms energy: -279.632308
where:
bonds (distance) C4'-P energy: -50.090
bonds (distance) P-C4' energy: -51.826
flat angles C4'-P-C4' energy: -68.624
flat angles P-C4'-P energy: -38.551
tors. eta vs tors. theta energy: -70.542
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1300.275046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.275046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.178684 (E_RNA)
where:
Base-Base interactions energy: -928.842
where: short stacking energy: -373.020
Base-Backbone interact. energy: -1.841
local terms energy: -372.495691
where:
bonds (distance) C4'-P energy: -56.240
bonds (distance) P-C4' energy: -67.881
flat angles C4'-P-C4' energy: -81.692
flat angles P-C4'-P energy: -59.074
tors. eta vs tors. theta energy: -107.608
Dist. restrs. and SS energy: 2.904 (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: 7
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1269.674525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.674525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.431530 (E_RNA)
where:
Base-Base interactions energy: -904.907
where: short stacking energy: -374.229
Base-Backbone interact. energy: -2.596
local terms energy: -363.927667
where:
bonds (distance) C4'-P energy: -69.505
bonds (distance) P-C4' energy: -59.321
flat angles C4'-P-C4' energy: -70.374
flat angles P-C4'-P energy: -59.718
tors. eta vs tors. theta energy: -105.010
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1220.169617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.169617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.410190 (E_RNA)
where:
Base-Base interactions energy: -860.016
where: short stacking energy: -362.323
Base-Backbone interact. energy: -1.773
local terms energy: -359.621301
where:
bonds (distance) C4'-P energy: -57.119
bonds (distance) P-C4' energy: -64.940
flat angles C4'-P-C4' energy: -74.797
flat angles P-C4'-P energy: -57.631
tors. eta vs tors. theta energy: -105.135
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: 4, replica: 2
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1171.209543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.209543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.729752 (E_RNA)
where:
Base-Base interactions energy: -835.505
where: short stacking energy: -334.325
Base-Backbone interact. energy: 0.299
local terms energy: -337.523233
where:
bonds (distance) C4'-P energy: -64.837
bonds (distance) P-C4' energy: -54.333
flat angles C4'-P-C4' energy: -76.206
flat angles P-C4'-P energy: -47.752
tors. eta vs tors. theta energy: -94.395
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: 5, replica: 3
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -1154.641777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.641777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.953961 (E_RNA)
where:
Base-Base interactions energy: -815.284
where: short stacking energy: -331.998
Base-Backbone interact. energy: -0.415
local terms energy: -341.255572
where:
bonds (distance) C4'-P energy: -67.457
bonds (distance) P-C4' energy: -68.675
flat angles C4'-P-C4' energy: -62.443
flat angles P-C4'-P energy: -45.062
tors. eta vs tors. theta energy: -97.618
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -1150.602982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.602982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.362420 (E_RNA)
where:
Base-Base interactions energy: -826.416
where: short stacking energy: -343.425
Base-Backbone interact. energy: -0.834
local terms energy: -325.112540
where:
bonds (distance) C4'-P energy: -48.161
bonds (distance) P-C4' energy: -62.088
flat angles C4'-P-C4' energy: -67.740
flat angles P-C4'-P energy: -45.467
tors. eta vs tors. theta energy: -101.656
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: 7, replica: 1
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -1126.283803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.283803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.397065 (E_RNA)
where:
Base-Base interactions energy: -806.039
where: short stacking energy: -331.555
Base-Backbone interact. energy: -1.207
local terms energy: -321.151207
where:
bonds (distance) C4'-P energy: -57.773
bonds (distance) P-C4' energy: -67.408
flat angles C4'-P-C4' energy: -67.147
flat angles P-C4'-P energy: -38.832
tors. eta vs tors. theta energy: -89.991
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -1123.723928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.723928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.187956 (E_RNA)
where:
Base-Base interactions energy: -793.987
where: short stacking energy: -326.383
Base-Backbone interact. energy: 1.268
local terms energy: -333.468737
where:
bonds (distance) C4'-P energy: -56.394
bonds (distance) P-C4' energy: -62.094
flat angles C4'-P-C4' energy: -70.142
flat angles P-C4'-P energy: -48.904
tors. eta vs tors. theta energy: -95.935
Dist. restrs. and SS energy: 2.464 (S_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: 145
Temperature: 1.300000
Total energy: -1032.603876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.603876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.500336 (E_RNA)
where:
Base-Base interactions energy: -761.921
where: short stacking energy: -290.527
Base-Backbone interact. energy: -1.566
local terms energy: -273.013223
where:
bonds (distance) C4'-P energy: -52.526
bonds (distance) P-C4' energy: -38.058
flat angles C4'-P-C4' energy: -55.848
flat angles P-C4'-P energy: -47.545
tors. eta vs tors. theta energy: -79.036
Dist. restrs. and SS energy: 3.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -1023.412475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.412475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.436536 (E_RNA)
where:
Base-Base interactions energy: -735.207
where: short stacking energy: -289.129
Base-Backbone interact. energy: 2.210
local terms energy: -293.439383
where:
bonds (distance) C4'-P energy: -53.480
bonds (distance) P-C4' energy: -58.162
flat angles C4'-P-C4' energy: -67.927
flat angles P-C4'-P energy: -34.630
tors. eta vs tors. theta energy: -79.241
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: 1, replica: 9
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1311.227646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.227646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.094928 (E_RNA)
where:
Base-Base interactions energy: -929.869
where: short stacking energy: -382.171
Base-Backbone interact. energy: -0.738
local terms energy: -384.487804
where:
bonds (distance) C4'-P energy: -69.600
bonds (distance) P-C4' energy: -54.560
flat angles C4'-P-C4' energy: -83.102
flat angles P-C4'-P energy: -62.901
tors. eta vs tors. theta energy: -114.324
Dist. restrs. and SS energy: 3.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1264.334621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.334621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.232678 (E_RNA)
where:
Base-Base interactions energy: -892.058
where: short stacking energy: -368.614
Base-Backbone interact. energy: 0.315
local terms energy: -374.489520
where:
bonds (distance) C4'-P energy: -55.890
bonds (distance) P-C4' energy: -69.075
flat angles C4'-P-C4' energy: -78.419
flat angles P-C4'-P energy: -61.248
tors. eta vs tors. theta energy: -109.858
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1206.928254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.928254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.839118 (E_RNA)
where:
Base-Base interactions energy: -852.644
where: short stacking energy: -339.765
Base-Backbone interact. energy: 0.405
local terms energy: -355.600499
where:
bonds (distance) C4'-P energy: -63.951
bonds (distance) P-C4' energy: -60.298
flat angles C4'-P-C4' energy: -82.303
flat angles P-C4'-P energy: -52.277
tors. eta vs tors. theta energy: -96.771
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1195.781632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.781632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.784253 (E_RNA)
where:
Base-Base interactions energy: -862.289
where: short stacking energy: -352.052
Base-Backbone interact. energy: -0.435
local terms energy: -336.060248
where:
bonds (distance) C4'-P energy: -57.942
bonds (distance) P-C4' energy: -68.624
flat angles C4'-P-C4' energy: -74.699
flat angles P-C4'-P energy: -42.673
tors. eta vs tors. theta energy: -92.123
Dist. restrs. and SS energy: 3.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -1166.714050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.714050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.887621 (E_RNA)
where:
Base-Base interactions energy: -845.220
where: short stacking energy: -343.078
Base-Backbone interact. energy: -0.311
local terms energy: -323.356526
where:
bonds (distance) C4'-P energy: -59.785
bonds (distance) P-C4' energy: -53.471
flat angles C4'-P-C4' energy: -66.553
flat angles P-C4'-P energy: -45.512
tors. eta vs tors. theta energy: -98.035
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -1146.552830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.552830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.473470 (E_RNA)
where:
Base-Base interactions energy: -796.526
where: short stacking energy: -327.029
Base-Backbone interact. energy: 2.012
local terms energy: -353.959295
where:
bonds (distance) C4'-P energy: -61.241
bonds (distance) P-C4' energy: -67.221
flat angles C4'-P-C4' energy: -72.219
flat angles P-C4'-P energy: -52.186
tors. eta vs tors. theta energy: -101.093
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -1084.424648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.424648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.562226 (E_RNA)
where:
Base-Base interactions energy: -782.560
where: short stacking energy: -324.521
Base-Backbone interact. energy: -1.016
local terms energy: -304.986410
where:
bonds (distance) C4'-P energy: -48.369
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -69.864
flat angles P-C4'-P energy: -35.679
tors. eta vs tors. theta energy: -94.060
Dist. restrs. and SS energy: 4.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -1066.866395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.866395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.516754 (E_RNA)
where:
Base-Base interactions energy: -767.263
where: short stacking energy: -305.815
Base-Backbone interact. energy: -1.539
local terms energy: -300.715050
where:
bonds (distance) C4'-P energy: -53.104
bonds (distance) P-C4' energy: -56.206
flat angles C4'-P-C4' energy: -66.043
flat angles P-C4'-P energy: -43.029
tors. eta vs tors. theta energy: -82.334
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -1025.592589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.592589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.525838 (E_RNA)
where:
Base-Base interactions energy: -753.220
where: short stacking energy: -303.074
Base-Backbone interact. energy: 6.501
local terms energy: -282.806950
where:
bonds (distance) C4'-P energy: -55.133
bonds (distance) P-C4' energy: -53.658
flat angles C4'-P-C4' energy: -56.546
flat angles P-C4'-P energy: -40.962
tors. eta vs tors. theta energy: -76.508
Dist. restrs. and SS energy: 3.933 (S_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: 146
Temperature: 1.350000
Total energy: -1031.024290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.024290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.585505 (E_RNA)
where:
Base-Base interactions energy: -723.537
where: short stacking energy: -293.046
Base-Backbone interact. energy: 1.473
local terms energy: -313.521775
where:
bonds (distance) C4'-P energy: -60.836
bonds (distance) P-C4' energy: -60.841
flat angles C4'-P-C4' energy: -63.903
flat angles P-C4'-P energy: -42.944
tors. eta vs tors. theta energy: -84.998
Dist. restrs. and SS energy: 4.561 (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: 147
Temperature: 0.900000
Total energy: -1286.968665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.968665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.327378 (E_RNA)
where:
Base-Base interactions energy: -915.105
where: short stacking energy: -388.187
Base-Backbone interact. energy: -1.287
local terms energy: -375.935100
where:
bonds (distance) C4'-P energy: -71.068
bonds (distance) P-C4' energy: -68.614
flat angles C4'-P-C4' energy: -73.394
flat angles P-C4'-P energy: -53.412
tors. eta vs tors. theta energy: -109.447
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: 2, replica: 7
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1275.416533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.416533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.605813 (E_RNA)
where:
Base-Base interactions energy: -892.441
where: short stacking energy: -355.894
Base-Backbone interact. energy: -1.254
local terms energy: -382.911000
where:
bonds (distance) C4'-P energy: -58.877
bonds (distance) P-C4' energy: -76.114
flat angles C4'-P-C4' energy: -82.780
flat angles P-C4'-P energy: -58.043
tors. eta vs tors. theta energy: -107.097
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: 3, replica: 5
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1209.978765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.978765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.139637 (E_RNA)
where:
Base-Base interactions energy: -859.734
where: short stacking energy: -348.542
Base-Backbone interact. energy: -0.411
local terms energy: -351.994969
where:
bonds (distance) C4'-P energy: -61.552
bonds (distance) P-C4' energy: -66.893
flat angles C4'-P-C4' energy: -71.209
flat angles P-C4'-P energy: -47.575
tors. eta vs tors. theta energy: -104.765
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1191.195627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.195627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.763205 (E_RNA)
where:
Base-Base interactions energy: -844.550
where: short stacking energy: -355.926
Base-Backbone interact. energy: -0.753
local terms energy: -347.460802
where:
bonds (distance) C4'-P energy: -57.008
bonds (distance) P-C4' energy: -67.014
flat angles C4'-P-C4' energy: -71.141
flat angles P-C4'-P energy: -54.707
tors. eta vs tors. theta energy: -97.591
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -1173.930199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.930199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.636801 (E_RNA)
where:
Base-Base interactions energy: -839.059
where: short stacking energy: -345.865
Base-Backbone interact. energy: -0.225
local terms energy: -337.352766
where:
bonds (distance) C4'-P energy: -68.090
bonds (distance) P-C4' energy: -59.774
flat angles C4'-P-C4' energy: -70.241
flat angles P-C4'-P energy: -43.202
tors. eta vs tors. theta energy: -96.047
Dist. restrs. and SS energy: 2.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -1138.710110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.710110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.674487 (E_RNA)
where:
Base-Base interactions energy: -813.855
where: short stacking energy: -340.398
Base-Backbone interact. energy: -0.671
local terms energy: -326.148855
where:
bonds (distance) C4'-P energy: -68.130
bonds (distance) P-C4' energy: -54.622
flat angles C4'-P-C4' energy: -64.056
flat angles P-C4'-P energy: -47.286
tors. eta vs tors. theta energy: -92.055
Dist. restrs. and SS energy: 1.964 (S_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: 147
Temperature: 1.200000
Total energy: -1101.184161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.184161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.614095 (E_RNA)
where:
Base-Base interactions energy: -791.391
where: short stacking energy: -317.306
Base-Backbone interact. energy: -0.765
local terms energy: -311.458251
where:
bonds (distance) C4'-P energy: -58.289
bonds (distance) P-C4' energy: -52.345
flat angles C4'-P-C4' energy: -64.366
flat angles P-C4'-P energy: -58.597
tors. eta vs tors. theta energy: -77.860
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -1059.308445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.308445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.291627 (E_RNA)
where:
Base-Base interactions energy: -744.280
where: short stacking energy: -318.642
Base-Backbone interact. energy: -0.733
local terms energy: -317.277787
where:
bonds (distance) C4'-P energy: -54.373
bonds (distance) P-C4' energy: -66.382
flat angles C4'-P-C4' energy: -65.273
flat angles P-C4'-P energy: -46.840
tors. eta vs tors. theta energy: -84.409
Dist. restrs. and SS energy: 2.983 (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: 1
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -1082.572096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.572096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.192034 (E_RNA)
where:
Base-Base interactions energy: -748.642
where: short stacking energy: -294.488
Base-Backbone interact. energy: -1.551
local terms energy: -333.999075
where:
bonds (distance) C4'-P energy: -57.902
bonds (distance) P-C4' energy: -75.370
flat angles C4'-P-C4' energy: -66.219
flat angles P-C4'-P energy: -45.064
tors. eta vs tors. theta energy: -89.444
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: 10, replica: 8
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -1022.372338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.372338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.119359 (E_RNA)
where:
Base-Base interactions energy: -743.496
where: short stacking energy: -288.814
Base-Backbone interact. energy: -1.239
local terms energy: -281.383924
where:
bonds (distance) C4'-P energy: -49.387
bonds (distance) P-C4' energy: -46.317
flat angles C4'-P-C4' energy: -57.602
flat angles P-C4'-P energy: -47.709
tors. eta vs tors. theta energy: -80.369
Dist. restrs. and SS energy: 3.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1289.997040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.997040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.664828 (E_RNA)
where:
Base-Base interactions energy: -926.387
where: short stacking energy: -366.876
Base-Backbone interact. energy: -2.545
local terms energy: -362.732134
where:
bonds (distance) C4'-P energy: -61.848
bonds (distance) P-C4' energy: -61.613
flat angles C4'-P-C4' energy: -74.577
flat angles P-C4'-P energy: -52.204
tors. eta vs tors. theta energy: -112.491
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1256.623963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.623963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.845160 (E_RNA)
where:
Base-Base interactions energy: -886.684
where: short stacking energy: -364.646
Base-Backbone interact. energy: 1.552
local terms energy: -373.713197
where:
bonds (distance) C4'-P energy: -65.813
bonds (distance) P-C4' energy: -65.304
flat angles C4'-P-C4' energy: -76.934
flat angles P-C4'-P energy: -57.423
tors. eta vs tors. theta energy: -108.238
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1222.566178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.566178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.545402 (E_RNA)
where:
Base-Base interactions energy: -872.436
where: short stacking energy: -366.555
Base-Backbone interact. energy: 0.784
local terms energy: -351.893467
where:
bonds (distance) C4'-P energy: -65.052
bonds (distance) P-C4' energy: -62.808
flat angles C4'-P-C4' energy: -73.581
flat angles P-C4'-P energy: -47.632
tors. eta vs tors. theta energy: -102.821
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: 4, replica: 5
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -1198.241873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.241873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.633575 (E_RNA)
where:
Base-Base interactions energy: -849.360
where: short stacking energy: -355.601
Base-Backbone interact. energy: -0.447
local terms energy: -350.827404
where:
bonds (distance) C4'-P energy: -72.801
bonds (distance) P-C4' energy: -51.815
flat angles C4'-P-C4' energy: -76.199
flat angles P-C4'-P energy: -51.482
tors. eta vs tors. theta energy: -98.531
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -1182.672868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.672868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.319025 (E_RNA)
where:
Base-Base interactions energy: -847.654
where: short stacking energy: -351.635
Base-Backbone interact. energy: -0.947
local terms energy: -335.718004
where:
bonds (distance) C4'-P energy: -56.671
bonds (distance) P-C4' energy: -56.693
flat angles C4'-P-C4' energy: -79.897
flat angles P-C4'-P energy: -42.382
tors. eta vs tors. theta energy: -100.075
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: 6, replica: 6
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -1152.313572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.313572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.058342 (E_RNA)
where:
Base-Base interactions energy: -816.086
where: short stacking energy: -332.521
Base-Backbone interact. energy: -0.779
local terms energy: -337.733380
where:
bonds (distance) C4'-P energy: -54.691
bonds (distance) P-C4' energy: -65.198
flat angles C4'-P-C4' energy: -70.781
flat angles P-C4'-P energy: -44.671
tors. eta vs tors. theta energy: -102.392
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -1072.806044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.806044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.494167 (E_RNA)
where:
Base-Base interactions energy: -773.055
where: short stacking energy: -297.710
Base-Backbone interact. energy: 1.425
local terms energy: -303.863812
where:
bonds (distance) C4'-P energy: -57.555
bonds (distance) P-C4' energy: -62.176
flat angles C4'-P-C4' energy: -67.050
flat angles P-C4'-P energy: -42.196
tors. eta vs tors. theta energy: -74.887
Dist. restrs. and SS energy: 2.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -1104.313927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.313927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.000636 (E_RNA)
where:
Base-Base interactions energy: -783.958
where: short stacking energy: -312.232
Base-Backbone interact. energy: -2.158
local terms energy: -321.884950
where:
bonds (distance) C4'-P energy: -56.001
bonds (distance) P-C4' energy: -61.138
flat angles C4'-P-C4' energy: -65.244
flat angles P-C4'-P energy: -47.607
tors. eta vs tors. theta energy: -91.894
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: 9, replica: 8
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -1044.666165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.666165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.885413 (E_RNA)
where:
Base-Base interactions energy: -752.157
where: short stacking energy: -286.824
Base-Backbone interact. energy: 0.367
local terms energy: -297.095364
where:
bonds (distance) C4'-P energy: -50.951
bonds (distance) P-C4' energy: -56.859
flat angles C4'-P-C4' energy: -57.265
flat angles P-C4'-P energy: -48.111
tors. eta vs tors. theta energy: -83.910
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: 1
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -1023.015910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.015910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.280747 (E_RNA)
where:
Base-Base interactions energy: -736.063
where: short stacking energy: -293.515
Base-Backbone interact. energy: -1.712
local terms energy: -294.506169
where:
bonds (distance) C4'-P energy: -56.592
bonds (distance) P-C4' energy: -59.203
flat angles C4'-P-C4' energy: -63.762
flat angles P-C4'-P energy: -38.335
tors. eta vs tors. theta energy: -76.614
Dist. restrs. and SS energy: 9.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1299.755580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.755580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.967238 (E_RNA)
where:
Base-Base interactions energy: -919.886
where: short stacking energy: -394.992
Base-Backbone interact. energy: -0.969
local terms energy: -381.112600
where:
bonds (distance) C4'-P energy: -64.594
bonds (distance) P-C4' energy: -60.285
flat angles C4'-P-C4' energy: -81.638
flat angles P-C4'-P energy: -57.814
tors. eta vs tors. theta energy: -116.783
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1264.036696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.036696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.261611 (E_RNA)
where:
Base-Base interactions energy: -909.008
where: short stacking energy: -383.639
Base-Backbone interact. energy: 0.117
local terms energy: -357.371016
where:
bonds (distance) C4'-P energy: -55.087
bonds (distance) P-C4' energy: -60.372
flat angles C4'-P-C4' energy: -77.074
flat angles P-C4'-P energy: -56.394
tors. eta vs tors. theta energy: -108.444
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: 3, replica: 2
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1208.165310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.165310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.356716 (E_RNA)
where:
Base-Base interactions energy: -872.777
where: short stacking energy: -365.342
Base-Backbone interact. energy: 4.428
local terms energy: -341.007577
where:
bonds (distance) C4'-P energy: -52.943
bonds (distance) P-C4' energy: -59.356
flat angles C4'-P-C4' energy: -77.744
flat angles P-C4'-P energy: -50.286
tors. eta vs tors. theta energy: -100.679
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: 4, replica: 3
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -1201.478629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.478629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.147749 (E_RNA)
where:
Base-Base interactions energy: -857.240
where: short stacking energy: -349.191
Base-Backbone interact. energy: 0.078
local terms energy: -345.986004
where:
bonds (distance) C4'-P energy: -60.661
bonds (distance) P-C4' energy: -74.685
flat angles C4'-P-C4' energy: -62.717
flat angles P-C4'-P energy: -44.561
tors. eta vs tors. theta energy: -103.361
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: 5, replica: 5
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -1184.195291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.195291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.067173 (E_RNA)
where:
Base-Base interactions energy: -838.323
where: short stacking energy: -360.424
Base-Backbone interact. energy: -1.880
local terms energy: -347.864313
where:
bonds (distance) C4'-P energy: -59.295
bonds (distance) P-C4' energy: -64.896
flat angles C4'-P-C4' energy: -67.639
flat angles P-C4'-P energy: -52.013
tors. eta vs tors. theta energy: -104.022
Dist. restrs. and SS energy: 3.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -1160.516802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.516802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.596673 (E_RNA)
where:
Base-Base interactions energy: -817.620
where: short stacking energy: -333.723
Base-Backbone interact. energy: -0.101
local terms energy: -345.875576
where:
bonds (distance) C4'-P energy: -65.220
bonds (distance) P-C4' energy: -59.039
flat angles C4'-P-C4' energy: -70.331
flat angles P-C4'-P energy: -51.066
tors. eta vs tors. theta energy: -100.220
Dist. restrs. and SS energy: 3.080 (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: 10
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -1113.561739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.561739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.662088 (E_RNA)
where:
Base-Base interactions energy: -795.157
where: short stacking energy: -324.426
Base-Backbone interact. energy: 4.692
local terms energy: -326.196741
where:
bonds (distance) C4'-P energy: -59.308
bonds (distance) P-C4' energy: -61.671
flat angles C4'-P-C4' energy: -75.146
flat angles P-C4'-P energy: -42.572
tors. eta vs tors. theta energy: -87.500
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -1097.106087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.106087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.954248 (E_RNA)
where:
Base-Base interactions energy: -798.162
where: short stacking energy: -317.433
Base-Backbone interact. energy: 0.939
local terms energy: -302.730601
where:
bonds (distance) C4'-P energy: -50.325
bonds (distance) P-C4' energy: -55.226
flat angles C4'-P-C4' energy: -71.946
flat angles P-C4'-P energy: -39.778
tors. eta vs tors. theta energy: -85.456
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: 9, replica: 8
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -1070.224556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.224556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.247610 (E_RNA)
where:
Base-Base interactions energy: -771.334
where: short stacking energy: -308.862
Base-Backbone interact. energy: 2.250
local terms energy: -304.163825
where:
bonds (distance) C4'-P energy: -58.509
bonds (distance) P-C4' energy: -58.844
flat angles C4'-P-C4' energy: -64.808
flat angles P-C4'-P energy: -40.315
tors. eta vs tors. theta energy: -81.687
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: 10, replica: 1
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -1042.658202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.658202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.648803 (E_RNA)
where:
Base-Base interactions energy: -762.107
where: short stacking energy: -310.283
Base-Backbone interact. energy: -0.837
local terms energy: -280.704276
where:
bonds (distance) C4'-P energy: -39.931
bonds (distance) P-C4' energy: -49.535
flat angles C4'-P-C4' energy: -55.555
flat angles P-C4'-P energy: -45.107
tors. eta vs tors. theta energy: -90.576
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: 1, replica: 9
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1304.564897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.564897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.207687 (E_RNA)
where:
Base-Base interactions energy: -913.375
where: short stacking energy: -391.166
Base-Backbone interact. energy: 0.271
local terms energy: -393.103693
where:
bonds (distance) C4'-P energy: -71.746
bonds (distance) P-C4' energy: -71.567
flat angles C4'-P-C4' energy: -80.063
flat angles P-C4'-P energy: -53.288
tors. eta vs tors. theta energy: -116.440
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1267.164388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.164388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.649588 (E_RNA)
where:
Base-Base interactions energy: -885.002
where: short stacking energy: -353.287
Base-Backbone interact. energy: -1.254
local terms energy: -383.393307
where:
bonds (distance) C4'-P energy: -70.351
bonds (distance) P-C4' energy: -69.011
flat angles C4'-P-C4' energy: -78.871
flat angles P-C4'-P energy: -59.285
tors. eta vs tors. theta energy: -105.876
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: 3, replica: 2
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -1213.047275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.047275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.706711 (E_RNA)
where:
Base-Base interactions energy: -858.696
where: short stacking energy: -350.612
Base-Backbone interact. energy: -1.161
local terms energy: -354.849632
where:
bonds (distance) C4'-P energy: -55.392
bonds (distance) P-C4' energy: -67.062
flat angles C4'-P-C4' energy: -79.435
flat angles P-C4'-P energy: -51.004
tors. eta vs tors. theta energy: -101.957
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -1233.732516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.732516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.600414 (E_RNA)
where:
Base-Base interactions energy: -864.724
where: short stacking energy: -354.625
Base-Backbone interact. energy: -0.001
local terms energy: -371.255255
where:
bonds (distance) C4'-P energy: -65.865
bonds (distance) P-C4' energy: -60.152
flat angles C4'-P-C4' energy: -79.237
flat angles P-C4'-P energy: -56.447
tors. eta vs tors. theta energy: -109.554
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -1194.578964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.578964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.300000 (E_RNA)
where:
Base-Base interactions energy: -858.898
where: short stacking energy: -347.391
Base-Backbone interact. energy: -2.612
local terms energy: -335.789957
where:
bonds (distance) C4'-P energy: -50.954
bonds (distance) P-C4' energy: -57.192
flat angles C4'-P-C4' energy: -78.858
flat angles P-C4'-P energy: -51.145
tors. eta vs tors. theta energy: -97.640
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: 150
Temperature: 1.150000
Total energy: -1143.173176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.173176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.433656 (E_RNA)
where:
Base-Base interactions energy: -817.734
where: short stacking energy: -343.544
Base-Backbone interact. energy: -0.525
local terms energy: -329.174348
where:
bonds (distance) C4'-P energy: -57.479
bonds (distance) P-C4' energy: -61.468
flat angles C4'-P-C4' energy: -76.625
flat angles P-C4'-P energy: -44.205
tors. eta vs tors. theta energy: -89.398
Dist. restrs. and SS energy: 4.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -1121.547490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.547490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.278542 (E_RNA)
where:
Base-Base interactions energy: -819.499
where: short stacking energy: -324.857
Base-Backbone interact. energy: -0.580
local terms energy: -303.199474
where:
bonds (distance) C4'-P energy: -53.924
bonds (distance) P-C4' energy: -67.782
flat angles C4'-P-C4' energy: -54.826
flat angles P-C4'-P energy: -40.574
tors. eta vs tors. theta energy: -86.093
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: 8, replica: 10
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -1033.945638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.945638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.444026 (E_RNA)
where:
Base-Base interactions energy: -737.401
where: short stacking energy: -285.780
Base-Backbone interact. energy: 0.708
local terms energy: -301.751115
where:
bonds (distance) C4'-P energy: -54.026
bonds (distance) P-C4' energy: -61.265
flat angles C4'-P-C4' energy: -71.438
flat angles P-C4'-P energy: -42.601
tors. eta vs tors. theta energy: -72.422
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -1083.661252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.661252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.958837 (E_RNA)
where:
Base-Base interactions energy: -778.890
where: short stacking energy: -308.312
Base-Backbone interact. energy: -0.290
local terms energy: -307.778802
where:
bonds (distance) C4'-P energy: -65.450
bonds (distance) P-C4' energy: -46.043
flat angles C4'-P-C4' energy: -58.253
flat angles P-C4'-P energy: -48.111
tors. eta vs tors. theta energy: -89.921
Dist. restrs. and SS energy: 3.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -970.192233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.192233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.605709 (E_RNA)
where:
Base-Base interactions energy: -703.512
where: short stacking energy: -279.532
Base-Backbone interact. energy: -0.941
local terms energy: -270.152194
where:
bonds (distance) C4'-P energy: -40.222
bonds (distance) P-C4' energy: -59.486
flat angles C4'-P-C4' energy: -52.072
flat angles P-C4'-P energy: -36.287
tors. eta vs tors. theta energy: -82.085
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1289.739015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.739015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.747527 (E_RNA)
where:
Base-Base interactions energy: -916.174
where: short stacking energy: -376.641
Base-Backbone interact. energy: -0.141
local terms energy: -375.432281
where:
bonds (distance) C4'-P energy: -60.542
bonds (distance) P-C4' energy: -74.109
flat angles C4'-P-C4' energy: -73.499
flat angles P-C4'-P energy: -53.048
tors. eta vs tors. theta energy: -114.233
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1273.772054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.772054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.590592 (E_RNA)
where:
Base-Base interactions energy: -905.664
where: short stacking energy: -381.988
Base-Backbone interact. energy: -0.735
local terms energy: -370.190769
where:
bonds (distance) C4'-P energy: -66.014
bonds (distance) P-C4' energy: -66.689
flat angles C4'-P-C4' energy: -75.737
flat angles P-C4'-P energy: -53.974
tors. eta vs tors. theta energy: -107.777
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: 3, replica: 2
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1208.191413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.191413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.644136 (E_RNA)
where:
Base-Base interactions energy: -847.371
where: short stacking energy: -349.878
Base-Backbone interact. energy: -0.054
local terms energy: -363.218935
where:
bonds (distance) C4'-P energy: -66.983
bonds (distance) P-C4' energy: -65.156
flat angles C4'-P-C4' energy: -80.349
flat angles P-C4'-P energy: -49.241
tors. eta vs tors. theta energy: -101.489
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1226.255118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.255118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.838212 (E_RNA)
where:
Base-Base interactions energy: -878.625
where: short stacking energy: -362.774
Base-Backbone interact. energy: -2.019
local terms energy: -347.194942
where:
bonds (distance) C4'-P energy: -62.099
bonds (distance) P-C4' energy: -48.344
flat angles C4'-P-C4' energy: -73.286
flat angles P-C4'-P energy: -49.040
tors. eta vs tors. theta energy: -114.426
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -1182.852557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.852557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.478368 (E_RNA)
where:
Base-Base interactions energy: -842.709
where: short stacking energy: -349.114
Base-Backbone interact. energy: -0.659
local terms energy: -342.109576
where:
bonds (distance) C4'-P energy: -52.199
bonds (distance) P-C4' energy: -68.173
flat angles C4'-P-C4' energy: -73.032
flat angles P-C4'-P energy: -51.074
tors. eta vs tors. theta energy: -97.631
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -1138.469893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.469893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.072137 (E_RNA)
where:
Base-Base interactions energy: -826.482
where: short stacking energy: -322.922
Base-Backbone interact. energy: 0.454
local terms energy: -314.044505
where:
bonds (distance) C4'-P energy: -57.135
bonds (distance) P-C4' energy: -63.383
flat angles C4'-P-C4' energy: -63.687
flat angles P-C4'-P energy: -42.202
tors. eta vs tors. theta energy: -87.637
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: 7, replica: 6
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -1098.722671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.722671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.793408 (E_RNA)
where:
Base-Base interactions energy: -789.178
where: short stacking energy: -321.232
Base-Backbone interact. energy: 0.190
local terms energy: -313.804993
where:
bonds (distance) C4'-P energy: -57.640
bonds (distance) P-C4' energy: -43.738
flat angles C4'-P-C4' energy: -75.436
flat angles P-C4'-P energy: -48.122
tors. eta vs tors. theta energy: -88.869
Dist. restrs. and SS energy: 4.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -1115.172460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.172460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.415666 (E_RNA)
where:
Base-Base interactions energy: -809.021
where: short stacking energy: -320.910
Base-Backbone interact. energy: -1.238
local terms energy: -307.156672
where:
bonds (distance) C4'-P energy: -53.756
bonds (distance) P-C4' energy: -57.276
flat angles C4'-P-C4' energy: -72.043
flat angles P-C4'-P energy: -38.476
tors. eta vs tors. theta energy: -85.605
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: 9, replica: 10
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -1003.628314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.628314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.551203 (E_RNA)
where:
Base-Base interactions energy: -707.001
where: short stacking energy: -269.173
Base-Backbone interact. energy: -2.334
local terms energy: -298.216781
where:
bonds (distance) C4'-P energy: -44.863
bonds (distance) P-C4' energy: -70.572
flat angles C4'-P-C4' energy: -64.827
flat angles P-C4'-P energy: -45.085
tors. eta vs tors. theta energy: -72.870
Dist. restrs. and SS energy: 3.923 (S_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: 151
Temperature: 1.350000
Total energy: -988.048342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.048342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.920961 (E_RNA)
where:
Base-Base interactions energy: -712.375
where: short stacking energy: -282.900
Base-Backbone interact. energy: 3.178
local terms energy: -286.724191
where:
bonds (distance) C4'-P energy: -53.416
bonds (distance) P-C4' energy: -39.258
flat angles C4'-P-C4' energy: -66.889
flat angles P-C4'-P energy: -39.301
tors. eta vs tors. theta energy: -87.859
Dist. restrs. and SS energy: 7.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1282.192588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.192588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.719024 (E_RNA)
where:
Base-Base interactions energy: -894.250
where: short stacking energy: -361.738
Base-Backbone interact. energy: 2.136
local terms energy: -390.605429
where:
bonds (distance) C4'-P energy: -69.430
bonds (distance) P-C4' energy: -74.115
flat angles C4'-P-C4' energy: -84.265
flat angles P-C4'-P energy: -54.982
tors. eta vs tors. theta energy: -107.813
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: 2, replica: 7
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1275.031455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.031455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.620026 (E_RNA)
where:
Base-Base interactions energy: -908.713
where: short stacking energy: -374.020
Base-Backbone interact. energy: -1.036
local terms energy: -368.871222
where:
bonds (distance) C4'-P energy: -66.894
bonds (distance) P-C4' energy: -63.527
flat angles C4'-P-C4' energy: -75.857
flat angles P-C4'-P energy: -53.511
tors. eta vs tors. theta energy: -109.082
Dist. restrs. and SS energy: 3.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1211.459001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.459001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.894940 (E_RNA)
where:
Base-Base interactions energy: -850.390
where: short stacking energy: -369.561
Base-Backbone interact. energy: -1.290
local terms energy: -362.215227
where:
bonds (distance) C4'-P energy: -67.037
bonds (distance) P-C4' energy: -68.930
flat angles C4'-P-C4' energy: -75.727
flat angles P-C4'-P energy: -47.240
tors. eta vs tors. theta energy: -103.282
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: 4, replica: 3
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1236.510474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.510474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.447792 (E_RNA)
where:
Base-Base interactions energy: -883.737
where: short stacking energy: -366.837
Base-Backbone interact. energy: -0.003
local terms energy: -354.708288
where:
bonds (distance) C4'-P energy: -66.740
bonds (distance) P-C4' energy: -60.617
flat angles C4'-P-C4' energy: -69.810
flat angles P-C4'-P energy: -46.346
tors. eta vs tors. theta energy: -111.195
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: 5
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -1159.406865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.406865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.090128 (E_RNA)
where:
Base-Base interactions energy: -836.784
where: short stacking energy: -339.170
Base-Backbone interact. energy: -0.657
local terms energy: -323.648494
where:
bonds (distance) C4'-P energy: -49.288
bonds (distance) P-C4' energy: -55.439
flat angles C4'-P-C4' energy: -69.807
flat angles P-C4'-P energy: -52.585
tors. eta vs tors. theta energy: -96.530
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -1145.916369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.916369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.146348 (E_RNA)
where:
Base-Base interactions energy: -827.574
where: short stacking energy: -305.438
Base-Backbone interact. energy: 5.315
local terms energy: -325.887854
where:
bonds (distance) C4'-P energy: -64.827
bonds (distance) P-C4' energy: -58.365
flat angles C4'-P-C4' energy: -71.057
flat angles P-C4'-P energy: -46.276
tors. eta vs tors. theta energy: -85.364
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -1120.165662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.165662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.143740 (E_RNA)
where:
Base-Base interactions energy: -803.235
where: short stacking energy: -326.022
Base-Backbone interact. energy: -1.998
local terms energy: -317.910687
where:
bonds (distance) C4'-P energy: -59.648
bonds (distance) P-C4' energy: -56.674
flat angles C4'-P-C4' energy: -67.422
flat angles P-C4'-P energy: -40.735
tors. eta vs tors. theta energy: -93.432
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -1068.724597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.724597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.673760 (E_RNA)
where:
Base-Base interactions energy: -754.066
where: short stacking energy: -303.689
Base-Backbone interact. energy: -0.601
local terms energy: -316.007173
where:
bonds (distance) C4'-P energy: -66.797
bonds (distance) P-C4' energy: -51.178
flat angles C4'-P-C4' energy: -68.260
flat angles P-C4'-P energy: -47.648
tors. eta vs tors. theta energy: -82.124
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: 9, replica: 8
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -1051.580616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.580616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.866324 (E_RNA)
where:
Base-Base interactions energy: -768.936
where: short stacking energy: -311.993
Base-Backbone interact. energy: 0.030
local terms energy: -286.960471
where:
bonds (distance) C4'-P energy: -45.346
bonds (distance) P-C4' energy: -52.652
flat angles C4'-P-C4' energy: -64.405
flat angles P-C4'-P energy: -37.484
tors. eta vs tors. theta energy: -87.073
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -963.256684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.256684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.203167 (E_RNA)
where:
Base-Base interactions energy: -730.944
where: short stacking energy: -268.506
Base-Backbone interact. energy: 3.381
local terms energy: -242.639444
where:
bonds (distance) C4'-P energy: -34.282
bonds (distance) P-C4' energy: -43.772
flat angles C4'-P-C4' energy: -56.786
flat angles P-C4'-P energy: -36.924
tors. eta vs tors. theta energy: -70.875
Dist. restrs. and SS energy: 6.946 (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: 153
Temperature: 0.900000
Total energy: -1288.840691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.840691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.793897 (E_RNA)
where:
Base-Base interactions energy: -926.601
where: short stacking energy: -380.104
Base-Backbone interact. energy: -0.973
local terms energy: -362.220425
where:
bonds (distance) C4'-P energy: -56.131
bonds (distance) P-C4' energy: -63.519
flat angles C4'-P-C4' energy: -75.770
flat angles P-C4'-P energy: -57.251
tors. eta vs tors. theta energy: -109.550
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: 2, replica: 2
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1253.504285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.504285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.583804 (E_RNA)
where:
Base-Base interactions energy: -901.138
where: short stacking energy: -376.136
Base-Backbone interact. energy: -0.613
local terms energy: -353.833338
where:
bonds (distance) C4'-P energy: -58.626
bonds (distance) P-C4' energy: -66.595
flat angles C4'-P-C4' energy: -77.239
flat angles P-C4'-P energy: -47.446
tors. eta vs tors. theta energy: -103.928
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: 3, replica: 7
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -1226.939664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.939664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.260734 (E_RNA)
where:
Base-Base interactions energy: -869.425
where: short stacking energy: -354.422
Base-Backbone interact. energy: 0.136
local terms energy: -359.970940
where:
bonds (distance) C4'-P energy: -59.527
bonds (distance) P-C4' energy: -69.949
flat angles C4'-P-C4' energy: -79.481
flat angles P-C4'-P energy: -44.775
tors. eta vs tors. theta energy: -106.238
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1215.818119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.818119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.925496 (E_RNA)
where:
Base-Base interactions energy: -857.560
where: short stacking energy: -351.781
Base-Backbone interact. energy: -0.346
local terms energy: -360.020034
where:
bonds (distance) C4'-P energy: -52.980
bonds (distance) P-C4' energy: -66.969
flat angles C4'-P-C4' energy: -79.905
flat angles P-C4'-P energy: -53.442
tors. eta vs tors. theta energy: -106.724
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -1161.422506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.422506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.167076 (E_RNA)
where:
Base-Base interactions energy: -827.064
where: short stacking energy: -348.345
Base-Backbone interact. energy: -1.017
local terms energy: -338.085387
where:
bonds (distance) C4'-P energy: -60.080
bonds (distance) P-C4' energy: -52.167
flat angles C4'-P-C4' energy: -71.233
flat angles P-C4'-P energy: -53.584
tors. eta vs tors. theta energy: -101.022
Dist. restrs. and SS energy: 4.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -1156.647288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.647288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.970970 (E_RNA)
where:
Base-Base interactions energy: -821.998
where: short stacking energy: -323.439
Base-Backbone interact. energy: -1.104
local terms energy: -337.868848
where:
bonds (distance) C4'-P energy: -58.978
bonds (distance) P-C4' energy: -73.231
flat angles C4'-P-C4' energy: -67.716
flat angles P-C4'-P energy: -44.616
tors. eta vs tors. theta energy: -93.329
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: 7, replica: 1
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -1128.063938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.063938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.086430 (E_RNA)
where:
Base-Base interactions energy: -823.042
where: short stacking energy: -334.061
Base-Backbone interact. energy: -1.686
local terms energy: -307.358996
where:
bonds (distance) C4'-P energy: -56.239
bonds (distance) P-C4' energy: -57.983
flat angles C4'-P-C4' energy: -66.050
flat angles P-C4'-P energy: -35.390
tors. eta vs tors. theta energy: -91.696
Dist. restrs. and SS energy: 4.022 (S_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: -1065.049021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.049021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.044524 (E_RNA)
where:
Base-Base interactions energy: -773.278
where: short stacking energy: -289.684
Base-Backbone interact. energy: -0.425
local terms energy: -293.341534
where:
bonds (distance) C4'-P energy: -50.985
bonds (distance) P-C4' energy: -48.396
flat angles C4'-P-C4' energy: -67.671
flat angles P-C4'-P energy: -44.917
tors. eta vs tors. theta energy: -81.373
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -1047.350590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.350590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.327934 (E_RNA)
where:
Base-Base interactions energy: -750.325
where: short stacking energy: -293.329
Base-Backbone interact. energy: 0.133
local terms energy: -299.136024
where:
bonds (distance) C4'-P energy: -39.407
bonds (distance) P-C4' energy: -63.457
flat angles C4'-P-C4' energy: -69.322
flat angles P-C4'-P energy: -43.733
tors. eta vs tors. theta energy: -83.217
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -944.171647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.171647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.294650 (E_RNA)
where:
Base-Base interactions energy: -692.819
where: short stacking energy: -274.467
Base-Backbone interact. energy: -2.856
local terms energy: -259.619521
where:
bonds (distance) C4'-P energy: -48.635
bonds (distance) P-C4' energy: -49.191
flat angles C4'-P-C4' energy: -54.940
flat angles P-C4'-P energy: -43.484
tors. eta vs tors. theta energy: -63.370
Dist. restrs. and SS energy: 11.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1293.343572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.343572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.291700 (E_RNA)
where:
Base-Base interactions energy: -909.758
where: short stacking energy: -384.779
Base-Backbone interact. energy: -0.335
local terms energy: -385.199166
where:
bonds (distance) C4'-P energy: -67.213
bonds (distance) P-C4' energy: -73.520
flat angles C4'-P-C4' energy: -76.044
flat angles P-C4'-P energy: -53.292
tors. eta vs tors. theta energy: -115.132
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1276.571739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.571739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.860190 (E_RNA)
where:
Base-Base interactions energy: -910.325
where: short stacking energy: -377.081
Base-Backbone interact. energy: -1.365
local terms energy: -368.169355
where:
bonds (distance) C4'-P energy: -63.936
bonds (distance) P-C4' energy: -67.216
flat angles C4'-P-C4' energy: -78.372
flat angles P-C4'-P energy: -47.649
tors. eta vs tors. theta energy: -110.996
Dist. restrs. and SS energy: 3.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1252.643311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.643311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.916553 (E_RNA)
where:
Base-Base interactions energy: -886.126
where: short stacking energy: -362.783
Base-Backbone interact. energy: -1.937
local terms energy: -367.853486
where:
bonds (distance) C4'-P energy: -60.514
bonds (distance) P-C4' energy: -65.272
flat angles C4'-P-C4' energy: -74.122
flat angles P-C4'-P energy: -55.211
tors. eta vs tors. theta energy: -112.734
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1229.445135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.445135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.282360 (E_RNA)
where:
Base-Base interactions energy: -851.231
where: short stacking energy: -360.294
Base-Backbone interact. energy: -0.992
local terms energy: -379.059411
where:
bonds (distance) C4'-P energy: -65.837
bonds (distance) P-C4' energy: -71.636
flat angles C4'-P-C4' energy: -78.128
flat angles P-C4'-P energy: -50.579
tors. eta vs tors. theta energy: -112.879
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: 5, replica: 5
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -1180.694907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.694907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.108535 (E_RNA)
where:
Base-Base interactions energy: -845.191
where: short stacking energy: -334.994
Base-Backbone interact. energy: -0.693
local terms energy: -337.224441
where:
bonds (distance) C4'-P energy: -64.582
bonds (distance) P-C4' energy: -56.735
flat angles C4'-P-C4' energy: -67.999
flat angles P-C4'-P energy: -54.601
tors. eta vs tors. theta energy: -93.307
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -1145.525981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.525981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.640447 (E_RNA)
where:
Base-Base interactions energy: -801.316
where: short stacking energy: -335.146
Base-Backbone interact. energy: -2.337
local terms energy: -343.987397
where:
bonds (distance) C4'-P energy: -57.064
bonds (distance) P-C4' energy: -62.172
flat angles C4'-P-C4' energy: -74.394
flat angles P-C4'-P energy: -44.753
tors. eta vs tors. theta energy: -105.605
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: 7, replica: 1
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -1128.318887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.318887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.930345 (E_RNA)
where:
Base-Base interactions energy: -794.838
where: short stacking energy: -330.686
Base-Backbone interact. energy: -1.421
local terms energy: -336.671422
where:
bonds (distance) C4'-P energy: -55.939
bonds (distance) P-C4' energy: -69.622
flat angles C4'-P-C4' energy: -73.132
flat angles P-C4'-P energy: -44.961
tors. eta vs tors. theta energy: -93.017
Dist. restrs. and SS energy: 4.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -1079.850591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.850591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.866114 (E_RNA)
where:
Base-Base interactions energy: -772.796
where: short stacking energy: -319.582
Base-Backbone interact. energy: -0.163
local terms energy: -310.906556
where:
bonds (distance) C4'-P energy: -50.776
bonds (distance) P-C4' energy: -54.154
flat angles C4'-P-C4' energy: -64.250
flat angles P-C4'-P energy: -46.828
tors. eta vs tors. theta energy: -94.899
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -1045.212796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.212796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.527120 (E_RNA)
where:
Base-Base interactions energy: -758.893
where: short stacking energy: -306.301
Base-Backbone interact. energy: -0.867
local terms energy: -287.767557
where:
bonds (distance) C4'-P energy: -49.758
bonds (distance) P-C4' energy: -53.961
flat angles C4'-P-C4' energy: -54.594
flat angles P-C4'-P energy: -46.692
tors. eta vs tors. theta energy: -82.762
Dist. restrs. and SS energy: 2.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -943.056216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.056216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.700020 (E_RNA)
where:
Base-Base interactions energy: -687.913
where: short stacking energy: -275.850
Base-Backbone interact. energy: -0.840
local terms energy: -260.947918
where:
bonds (distance) C4'-P energy: -51.157
bonds (distance) P-C4' energy: -50.442
flat angles C4'-P-C4' energy: -60.077
flat angles P-C4'-P energy: -29.770
tors. eta vs tors. theta energy: -69.502
Dist. restrs. and SS energy: 6.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1284.079599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.079599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.791388 (E_RNA)
where:
Base-Base interactions energy: -895.124
where: short stacking energy: -367.055
Base-Backbone interact. energy: -1.307
local terms energy: -389.360593
where:
bonds (distance) C4'-P energy: -79.851
bonds (distance) P-C4' energy: -72.604
flat angles C4'-P-C4' energy: -75.525
flat angles P-C4'-P energy: -58.742
tors. eta vs tors. theta energy: -102.639
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1264.661890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.661890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.425044 (E_RNA)
where:
Base-Base interactions energy: -899.893
where: short stacking energy: -356.685
Base-Backbone interact. energy: -1.082
local terms energy: -366.450470
where:
bonds (distance) C4'-P energy: -67.935
bonds (distance) P-C4' energy: -62.546
flat angles C4'-P-C4' energy: -80.716
flat angles P-C4'-P energy: -49.390
tors. eta vs tors. theta energy: -105.864
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: 3, replica: 9
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1251.568554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.568554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.960946 (E_RNA)
where:
Base-Base interactions energy: -901.467
where: short stacking energy: -369.272
Base-Backbone interact. energy: -0.772
local terms energy: -350.721897
where:
bonds (distance) C4'-P energy: -57.765
bonds (distance) P-C4' energy: -63.192
flat angles C4'-P-C4' energy: -71.297
flat angles P-C4'-P energy: -55.128
tors. eta vs tors. theta energy: -103.341
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1209.613457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.613457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.097317 (E_RNA)
where:
Base-Base interactions energy: -867.769
where: short stacking energy: -359.890
Base-Backbone interact. energy: -1.242
local terms energy: -343.086466
where:
bonds (distance) C4'-P energy: -58.453
bonds (distance) P-C4' energy: -60.663
flat angles C4'-P-C4' energy: -69.956
flat angles P-C4'-P energy: -53.012
tors. eta vs tors. theta energy: -101.003
Dist. restrs. and SS energy: 2.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -1188.217084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.217084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.403519 (E_RNA)
where:
Base-Base interactions energy: -853.402
where: short stacking energy: -348.005
Base-Backbone interact. energy: -0.251
local terms energy: -336.750149
where:
bonds (distance) C4'-P energy: -62.452
bonds (distance) P-C4' energy: -62.342
flat angles C4'-P-C4' energy: -73.749
flat angles P-C4'-P energy: -36.791
tors. eta vs tors. theta energy: -101.416
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -1122.048631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.048631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.054415 (E_RNA)
where:
Base-Base interactions energy: -812.738
where: short stacking energy: -312.399
Base-Backbone interact. energy: -0.918
local terms energy: -311.397981
where:
bonds (distance) C4'-P energy: -50.505
bonds (distance) P-C4' energy: -62.552
flat angles C4'-P-C4' energy: -58.936
flat angles P-C4'-P energy: -54.368
tors. eta vs tors. theta energy: -85.037
Dist. restrs. and SS energy: 3.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -1111.295524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.295524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.714986 (E_RNA)
where:
Base-Base interactions energy: -782.553
where: short stacking energy: -329.220
Base-Backbone interact. energy: -0.847
local terms energy: -331.315101
where:
bonds (distance) C4'-P energy: -55.558
bonds (distance) P-C4' energy: -52.546
flat angles C4'-P-C4' energy: -76.963
flat angles P-C4'-P energy: -48.658
tors. eta vs tors. theta energy: -97.590
Dist. restrs. and SS energy: 3.419 (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: 6
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -1080.567720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.567720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.326994 (E_RNA)
where:
Base-Base interactions energy: -764.251
where: short stacking energy: -299.904
Base-Backbone interact. energy: -1.602
local terms energy: -320.473759
where:
bonds (distance) C4'-P energy: -55.116
bonds (distance) P-C4' energy: -54.128
flat angles C4'-P-C4' energy: -75.229
flat angles P-C4'-P energy: -50.925
tors. eta vs tors. theta energy: -85.076
Dist. restrs. and SS energy: 5.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -1038.597850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.597850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.882150 (E_RNA)
where:
Base-Base interactions energy: -742.598
where: short stacking energy: -286.012
Base-Backbone interact. energy: 0.132
local terms energy: -298.416179
where:
bonds (distance) C4'-P energy: -56.562
bonds (distance) P-C4' energy: -54.659
flat angles C4'-P-C4' energy: -73.486
flat angles P-C4'-P energy: -27.857
tors. eta vs tors. theta energy: -85.853
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: 10, replica: 10
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -951.485848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.485848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.820316 (E_RNA)
where:
Base-Base interactions energy: -686.266
where: short stacking energy: -260.502
Base-Backbone interact. energy: 1.294
local terms energy: -270.848482
where:
bonds (distance) C4'-P energy: -54.375
bonds (distance) P-C4' energy: -49.803
flat angles C4'-P-C4' energy: -59.415
flat angles P-C4'-P energy: -35.973
tors. eta vs tors. theta energy: -71.283
Dist. restrs. and SS energy: 4.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1280.848787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.848787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.484949 (E_RNA)
where:
Base-Base interactions energy: -917.642
where: short stacking energy: -366.941
Base-Backbone interact. energy: -0.371
local terms energy: -364.472163
where:
bonds (distance) C4'-P energy: -59.797
bonds (distance) P-C4' energy: -74.999
flat angles C4'-P-C4' energy: -81.260
flat angles P-C4'-P energy: -49.560
tors. eta vs tors. theta energy: -98.856
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: 2, replica: 7
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1286.180461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.180461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.889504 (E_RNA)
where:
Base-Base interactions energy: -917.024
where: short stacking energy: -374.987
Base-Backbone interact. energy: -0.272
local terms energy: -370.593887
where:
bonds (distance) C4'-P energy: -77.103
bonds (distance) P-C4' energy: -64.282
flat angles C4'-P-C4' energy: -68.603
flat angles P-C4'-P energy: -48.702
tors. eta vs tors. theta energy: -111.903
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1250.934673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.934673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.222194 (E_RNA)
where:
Base-Base interactions energy: -897.799
where: short stacking energy: -362.919
Base-Backbone interact. energy: -0.373
local terms energy: -355.050200
where:
bonds (distance) C4'-P energy: -65.056
bonds (distance) P-C4' energy: -62.949
flat angles C4'-P-C4' energy: -75.556
flat angles P-C4'-P energy: -51.885
tors. eta vs tors. theta energy: -99.604
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1222.377482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.377482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.982192 (E_RNA)
where:
Base-Base interactions energy: -872.434
where: short stacking energy: -359.274
Base-Backbone interact. energy: 2.206
local terms energy: -353.754678
where:
bonds (distance) C4'-P energy: -49.590
bonds (distance) P-C4' energy: -60.204
flat angles C4'-P-C4' energy: -77.955
flat angles P-C4'-P energy: -61.046
tors. eta vs tors. theta energy: -104.960
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: 5, replica: 4
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -1165.061111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.061111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.953072 (E_RNA)
where:
Base-Base interactions energy: -826.945
where: short stacking energy: -336.815
Base-Backbone interact. energy: -0.294
local terms energy: -339.713240
where:
bonds (distance) C4'-P energy: -59.821
bonds (distance) P-C4' energy: -66.268
flat angles C4'-P-C4' energy: -70.018
flat angles P-C4'-P energy: -46.162
tors. eta vs tors. theta energy: -97.444
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: 6, replica: 3
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -1196.058212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.058212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.204975 (E_RNA)
where:
Base-Base interactions energy: -845.777
where: short stacking energy: -338.891
Base-Backbone interact. energy: 0.564
local terms energy: -352.992711
where:
bonds (distance) C4'-P energy: -62.229
bonds (distance) P-C4' energy: -57.483
flat angles C4'-P-C4' energy: -75.626
flat angles P-C4'-P energy: -55.515
tors. eta vs tors. theta energy: -102.140
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: 7, replica: 1
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -1114.973536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.973536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.219769 (E_RNA)
where:
Base-Base interactions energy: -806.717
where: short stacking energy: -320.290
Base-Backbone interact. energy: 1.077
local terms energy: -310.579877
where:
bonds (distance) C4'-P energy: -49.169
bonds (distance) P-C4' energy: -61.892
flat angles C4'-P-C4' energy: -58.523
flat angles P-C4'-P energy: -45.014
tors. eta vs tors. theta energy: -95.981
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: 8, replica: 6
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -1054.518925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.518925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.374397 (E_RNA)
where:
Base-Base interactions energy: -751.713
where: short stacking energy: -301.550
Base-Backbone interact. energy: 0.527
local terms energy: -306.188692
where:
bonds (distance) C4'-P energy: -63.920
bonds (distance) P-C4' energy: -57.726
flat angles C4'-P-C4' energy: -68.391
flat angles P-C4'-P energy: -30.922
tors. eta vs tors. theta energy: -85.230
Dist. restrs. and SS energy: 2.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -1051.634417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.634417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.906587 (E_RNA)
where:
Base-Base interactions energy: -753.015
where: short stacking energy: -308.591
Base-Backbone interact. energy: -0.384
local terms energy: -300.507536
where:
bonds (distance) C4'-P energy: -49.592
bonds (distance) P-C4' energy: -56.247
flat angles C4'-P-C4' energy: -65.870
flat angles P-C4'-P energy: -40.102
tors. eta vs tors. theta energy: -88.698
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: 10, replica: 10
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -992.942217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.942217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.966990 (E_RNA)
where:
Base-Base interactions energy: -721.620
where: short stacking energy: -296.985
Base-Backbone interact. energy: -0.003
local terms energy: -278.344745
where:
bonds (distance) C4'-P energy: -47.752
bonds (distance) P-C4' energy: -54.015
flat angles C4'-P-C4' energy: -48.775
flat angles P-C4'-P energy: -40.332
tors. eta vs tors. theta energy: -87.471
Dist. restrs. and SS energy: 7.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1277.529097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.529097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.710846 (E_RNA)
where:
Base-Base interactions energy: -898.350
where: short stacking energy: -378.831
Base-Backbone interact. energy: -2.095
local terms energy: -379.265912
where:
bonds (distance) C4'-P energy: -70.382
bonds (distance) P-C4' energy: -65.584
flat angles C4'-P-C4' energy: -83.776
flat angles P-C4'-P energy: -59.404
tors. eta vs tors. theta energy: -100.121
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: 2, replica: 5
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1219.611236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.611236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.142335 (E_RNA)
where:
Base-Base interactions energy: -868.264
where: short stacking energy: -353.173
Base-Backbone interact. energy: -0.386
local terms energy: -353.492371
where:
bonds (distance) C4'-P energy: -66.187
bonds (distance) P-C4' energy: -63.229
flat angles C4'-P-C4' energy: -76.374
flat angles P-C4'-P energy: -53.336
tors. eta vs tors. theta energy: -94.366
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1255.570139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.570139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.777526 (E_RNA)
where:
Base-Base interactions energy: -882.394
where: short stacking energy: -369.713
Base-Backbone interact. energy: -2.418
local terms energy: -372.965131
where:
bonds (distance) C4'-P energy: -69.317
bonds (distance) P-C4' energy: -67.961
flat angles C4'-P-C4' energy: -77.328
flat angles P-C4'-P energy: -51.413
tors. eta vs tors. theta energy: -106.946
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1203.398018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.398018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.080395 (E_RNA)
where:
Base-Base interactions energy: -855.567
where: short stacking energy: -347.215
Base-Backbone interact. energy: -0.016
local terms energy: -349.496990
where:
bonds (distance) C4'-P energy: -61.557
bonds (distance) P-C4' energy: -66.306
flat angles C4'-P-C4' energy: -68.464
flat angles P-C4'-P energy: -50.972
tors. eta vs tors. theta energy: -102.198
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1177.706911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.706911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.622590 (E_RNA)
where:
Base-Base interactions energy: -827.084
where: short stacking energy: -340.787
Base-Backbone interact. energy: -0.167
local terms energy: -352.371883
where:
bonds (distance) C4'-P energy: -62.296
bonds (distance) P-C4' energy: -78.730
flat angles C4'-P-C4' energy: -68.662
flat angles P-C4'-P energy: -43.647
tors. eta vs tors. theta energy: -99.037
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: 6, replica: 1
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -1157.591075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.591075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.792818 (E_RNA)
where:
Base-Base interactions energy: -815.329
where: short stacking energy: -332.651
Base-Backbone interact. energy: -1.206
local terms energy: -343.257248
where:
bonds (distance) C4'-P energy: -62.826
bonds (distance) P-C4' energy: -69.263
flat angles C4'-P-C4' energy: -69.536
flat angles P-C4'-P energy: -46.342
tors. eta vs tors. theta energy: -95.291
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -1143.614927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.614927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.049885 (E_RNA)
where:
Base-Base interactions energy: -823.567
where: short stacking energy: -330.360
Base-Backbone interact. energy: -2.357
local terms energy: -320.125730
where:
bonds (distance) C4'-P energy: -54.230
bonds (distance) P-C4' energy: -45.872
flat angles C4'-P-C4' energy: -76.009
flat angles P-C4'-P energy: -42.021
tors. eta vs tors. theta energy: -101.992
Dist. restrs. and SS energy: 2.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -1079.376627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.376627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.999694 (E_RNA)
where:
Base-Base interactions energy: -759.465
where: short stacking energy: -307.444
Base-Backbone interact. energy: -0.062
local terms energy: -322.472211
where:
bonds (distance) C4'-P energy: -46.588
bonds (distance) P-C4' energy: -64.323
flat angles C4'-P-C4' energy: -76.625
flat angles P-C4'-P energy: -50.965
tors. eta vs tors. theta energy: -83.971
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -1032.414973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.414973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.174260 (E_RNA)
where:
Base-Base interactions energy: -734.250
where: short stacking energy: -291.188
Base-Backbone interact. energy: -1.577
local terms energy: -310.347661
where:
bonds (distance) C4'-P energy: -62.847
bonds (distance) P-C4' energy: -55.963
flat angles C4'-P-C4' energy: -59.681
flat angles P-C4'-P energy: -43.320
tors. eta vs tors. theta energy: -88.536
Dist. restrs. and SS energy: 13.759 (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: 10
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -974.093159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.093159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.154339 (E_RNA)
where:
Base-Base interactions energy: -707.023
where: short stacking energy: -274.933
Base-Backbone interact. energy: 3.951
local terms energy: -276.082280
where:
bonds (distance) C4'-P energy: -47.245
bonds (distance) P-C4' energy: -53.634
flat angles C4'-P-C4' energy: -66.760
flat angles P-C4'-P energy: -40.191
tors. eta vs tors. theta energy: -68.252
Dist. restrs. and SS energy: 5.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1279.876817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.876817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.060674 (E_RNA)
where:
Base-Base interactions energy: -912.556
where: short stacking energy: -379.969
Base-Backbone interact. energy: -1.286
local terms energy: -367.219030
where:
bonds (distance) C4'-P energy: -61.032
bonds (distance) P-C4' energy: -65.816
flat angles C4'-P-C4' energy: -83.043
flat angles P-C4'-P energy: -52.608
tors. eta vs tors. theta energy: -104.720
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1248.404994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.404994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.455733 (E_RNA)
where:
Base-Base interactions energy: -893.554
where: short stacking energy: -367.961
Base-Backbone interact. energy: 0.120
local terms energy: -357.020979
where:
bonds (distance) C4'-P energy: -66.107
bonds (distance) P-C4' energy: -68.454
flat angles C4'-P-C4' energy: -73.788
flat angles P-C4'-P energy: -46.164
tors. eta vs tors. theta energy: -102.509
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: 3, replica: 7
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1238.124046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.124046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.753671 (E_RNA)
where:
Base-Base interactions energy: -888.780
where: short stacking energy: -371.677
Base-Backbone interact. energy: -2.049
local terms energy: -349.923861
where:
bonds (distance) C4'-P energy: -61.013
bonds (distance) P-C4' energy: -61.759
flat angles C4'-P-C4' energy: -79.393
flat angles P-C4'-P energy: -45.764
tors. eta vs tors. theta energy: -101.994
Dist. restrs. and SS energy: 2.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1206.565345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.565345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.224251 (E_RNA)
where:
Base-Base interactions energy: -854.995
where: short stacking energy: -341.695
Base-Backbone interact. energy: 1.271
local terms energy: -354.500544
where:
bonds (distance) C4'-P energy: -65.203
bonds (distance) P-C4' energy: -61.945
flat angles C4'-P-C4' energy: -68.632
flat angles P-C4'-P energy: -55.013
tors. eta vs tors. theta energy: -103.707
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1145.095007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.095007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.714798 (E_RNA)
where:
Base-Base interactions energy: -805.885
where: short stacking energy: -324.280
Base-Backbone interact. energy: 0.854
local terms energy: -340.683592
where:
bonds (distance) C4'-P energy: -62.490
bonds (distance) P-C4' energy: -63.501
flat angles C4'-P-C4' energy: -72.461
flat angles P-C4'-P energy: -47.674
tors. eta vs tors. theta energy: -94.558
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -1137.556191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.556191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.771560 (E_RNA)
where:
Base-Base interactions energy: -807.761
where: short stacking energy: -333.130
Base-Backbone interact. energy: -1.827
local terms energy: -330.184181
where:
bonds (distance) C4'-P energy: -53.962
bonds (distance) P-C4' energy: -58.142
flat angles C4'-P-C4' energy: -76.340
flat angles P-C4'-P energy: -44.921
tors. eta vs tors. theta energy: -96.818
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: 7, replica: 3
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -1147.595751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.595751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.878450 (E_RNA)
where:
Base-Base interactions energy: -815.558
where: short stacking energy: -330.954
Base-Backbone interact. energy: -0.005
local terms energy: -335.315689
where:
bonds (distance) C4'-P energy: -60.631
bonds (distance) P-C4' energy: -66.088
flat angles C4'-P-C4' energy: -65.046
flat angles P-C4'-P energy: -40.627
tors. eta vs tors. theta energy: -102.923
Dist. restrs. and SS energy: 3.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -1065.466073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.466073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.184802 (E_RNA)
where:
Base-Base interactions energy: -748.357
where: short stacking energy: -296.802
Base-Backbone interact. energy: -0.169
local terms energy: -319.658172
where:
bonds (distance) C4'-P energy: -53.074
bonds (distance) P-C4' energy: -60.191
flat angles C4'-P-C4' energy: -71.681
flat angles P-C4'-P energy: -47.887
tors. eta vs tors. theta energy: -86.825
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: 9, replica: 6
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -1050.363741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.363741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.762737 (E_RNA)
where:
Base-Base interactions energy: -760.361
where: short stacking energy: -298.426
Base-Backbone interact. energy: -0.957
local terms energy: -292.677006
where:
bonds (distance) C4'-P energy: -53.284
bonds (distance) P-C4' energy: -44.681
flat angles C4'-P-C4' energy: -61.159
flat angles P-C4'-P energy: -51.487
tors. eta vs tors. theta energy: -82.066
Dist. restrs. and SS energy: 3.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -930.898913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.898913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.025392 (E_RNA)
where:
Base-Base interactions energy: -672.989
where: short stacking energy: -278.775
Base-Backbone interact. energy: -1.476
local terms energy: -264.560131
where:
bonds (distance) C4'-P energy: -52.802
bonds (distance) P-C4' energy: -50.514
flat angles C4'-P-C4' energy: -59.523
flat angles P-C4'-P energy: -35.670
tors. eta vs tors. theta energy: -66.051
Dist. restrs. and SS energy: 8.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1291.938864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.938864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.606478 (E_RNA)
where:
Base-Base interactions energy: -919.738
where: short stacking energy: -392.046
Base-Backbone interact. energy: -0.846
local terms energy: -373.021930
where:
bonds (distance) C4'-P energy: -63.727
bonds (distance) P-C4' energy: -63.751
flat angles C4'-P-C4' energy: -82.123
flat angles P-C4'-P energy: -54.880
tors. eta vs tors. theta energy: -108.541
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1223.635221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.635221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.326366 (E_RNA)
where:
Base-Base interactions energy: -871.810
where: short stacking energy: -356.817
Base-Backbone interact. energy: 0.988
local terms energy: -355.504131
where:
bonds (distance) C4'-P energy: -63.454
bonds (distance) P-C4' energy: -70.124
flat angles C4'-P-C4' energy: -64.687
flat angles P-C4'-P energy: -54.496
tors. eta vs tors. theta energy: -102.743
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: 3, replica: 7
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1254.973141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.973141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.084665 (E_RNA)
where:
Base-Base interactions energy: -890.972
where: short stacking energy: -373.850
Base-Backbone interact. energy: 1.235
local terms energy: -368.347256
where:
bonds (distance) C4'-P energy: -71.373
bonds (distance) P-C4' energy: -63.552
flat angles C4'-P-C4' energy: -76.621
flat angles P-C4'-P energy: -49.229
tors. eta vs tors. theta energy: -107.572
Dist. restrs. and SS energy: 3.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -1210.116039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.116039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.008312 (E_RNA)
where:
Base-Base interactions energy: -852.526
where: short stacking energy: -346.925
Base-Backbone interact. energy: 0.266
local terms energy: -359.749188
where:
bonds (distance) C4'-P energy: -63.383
bonds (distance) P-C4' energy: -64.123
flat angles C4'-P-C4' energy: -76.420
flat angles P-C4'-P energy: -50.139
tors. eta vs tors. theta energy: -105.683
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: 1
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -1146.903751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.903751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.360062 (E_RNA)
where:
Base-Base interactions energy: -818.936
where: short stacking energy: -336.300
Base-Backbone interact. energy: -0.420
local terms energy: -330.003961
where:
bonds (distance) C4'-P energy: -55.677
bonds (distance) P-C4' energy: -64.132
flat angles C4'-P-C4' energy: -63.646
flat angles P-C4'-P energy: -50.376
tors. eta vs tors. theta energy: -96.173
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -1142.087699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.087699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.404226 (E_RNA)
where:
Base-Base interactions energy: -821.514
where: short stacking energy: -335.642
Base-Backbone interact. energy: -2.493
local terms energy: -320.397112
where:
bonds (distance) C4'-P energy: -43.172
bonds (distance) P-C4' energy: -57.460
flat angles C4'-P-C4' energy: -74.296
flat angles P-C4'-P energy: -46.227
tors. eta vs tors. theta energy: -99.241
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: 7, replica: 3
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -1121.279725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.279725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.736004 (E_RNA)
where:
Base-Base interactions energy: -805.084
where: short stacking energy: -336.658
Base-Backbone interact. energy: -0.647
local terms energy: -317.004659
where:
bonds (distance) C4'-P energy: -61.040
bonds (distance) P-C4' energy: -48.132
flat angles C4'-P-C4' energy: -69.479
flat angles P-C4'-P energy: -43.096
tors. eta vs tors. theta energy: -95.258
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -1096.323882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.323882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.763849 (E_RNA)
where:
Base-Base interactions energy: -789.629
where: short stacking energy: -310.622
Base-Backbone interact. energy: -1.397
local terms energy: -308.852997
where:
bonds (distance) C4'-P energy: -55.726
bonds (distance) P-C4' energy: -40.190
flat angles C4'-P-C4' energy: -71.082
flat angles P-C4'-P energy: -58.353
tors. eta vs tors. theta energy: -83.502
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -1025.975049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.975049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.433237 (E_RNA)
where:
Base-Base interactions energy: -756.035
where: short stacking energy: -289.807
Base-Backbone interact. energy: -0.471
local terms energy: -271.927549
where:
bonds (distance) C4'-P energy: -55.733
bonds (distance) P-C4' energy: -43.005
flat angles C4'-P-C4' energy: -59.246
flat angles P-C4'-P energy: -38.721
tors. eta vs tors. theta energy: -75.224
Dist. restrs. and SS energy: 2.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -947.991674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.991674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.447370 (E_RNA)
where:
Base-Base interactions energy: -692.729
where: short stacking energy: -268.142
Base-Backbone interact. energy: 0.775
local terms energy: -260.493589
where:
bonds (distance) C4'-P energy: -38.974
bonds (distance) P-C4' energy: -54.725
flat angles C4'-P-C4' energy: -63.100
flat angles P-C4'-P energy: -30.123
tors. eta vs tors. theta energy: -73.571
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: 1, replica: 2
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1311.680918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.680918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.472416 (E_RNA)
where:
Base-Base interactions energy: -924.296
where: short stacking energy: -381.606
Base-Backbone interact. energy: -0.488
local terms energy: -388.688013
where:
bonds (distance) C4'-P energy: -62.622
bonds (distance) P-C4' energy: -75.835
flat angles C4'-P-C4' energy: -81.367
flat angles P-C4'-P energy: -60.715
tors. eta vs tors. theta energy: -108.150
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1246.744285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.744285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.605010 (E_RNA)
where:
Base-Base interactions energy: -887.340
where: short stacking energy: -369.308
Base-Backbone interact. energy: -1.633
local terms energy: -359.632140
where:
bonds (distance) C4'-P energy: -57.426
bonds (distance) P-C4' energy: -61.603
flat angles C4'-P-C4' energy: -78.205
flat angles P-C4'-P energy: -55.037
tors. eta vs tors. theta energy: -107.361
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -1238.575543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.575543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.461995 (E_RNA)
where:
Base-Base interactions energy: -879.306
where: short stacking energy: -368.162
Base-Backbone interact. energy: -0.360
local terms energy: -360.796284
where:
bonds (distance) C4'-P energy: -66.917
bonds (distance) P-C4' energy: -71.224
flat angles C4'-P-C4' energy: -71.805
flat angles P-C4'-P energy: -44.799
tors. eta vs tors. theta energy: -106.051
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1214.605499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.605499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.236603 (E_RNA)
where:
Base-Base interactions energy: -858.906
where: short stacking energy: -355.048
Base-Backbone interact. energy: -0.346
local terms energy: -356.985510
where:
bonds (distance) C4'-P energy: -55.292
bonds (distance) P-C4' energy: -71.793
flat angles C4'-P-C4' energy: -69.568
flat angles P-C4'-P energy: -52.044
tors. eta vs tors. theta energy: -108.289
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1152.684347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.684347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.355537 (E_RNA)
where:
Base-Base interactions energy: -821.317
where: short stacking energy: -344.567
Base-Backbone interact. energy: -0.239
local terms energy: -332.800004
where:
bonds (distance) C4'-P energy: -47.518
bonds (distance) P-C4' energy: -64.632
flat angles C4'-P-C4' energy: -66.858
flat angles P-C4'-P energy: -54.200
tors. eta vs tors. theta energy: -99.591
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -1152.255959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.255959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.380389 (E_RNA)
where:
Base-Base interactions energy: -817.992
where: short stacking energy: -332.350
Base-Backbone interact. energy: -1.504
local terms energy: -334.883721
where:
bonds (distance) C4'-P energy: -53.058
bonds (distance) P-C4' energy: -60.950
flat angles C4'-P-C4' energy: -69.778
flat angles P-C4'-P energy: -48.597
tors. eta vs tors. theta energy: -102.501
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: 7, replica: 6
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -1116.196486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.196486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.805633 (E_RNA)
where:
Base-Base interactions energy: -801.534
where: short stacking energy: -308.408
Base-Backbone interact. energy: 3.549
local terms energy: -319.821052
where:
bonds (distance) C4'-P energy: -56.316
bonds (distance) P-C4' energy: -50.899
flat angles C4'-P-C4' energy: -74.665
flat angles P-C4'-P energy: -46.005
tors. eta vs tors. theta energy: -91.936
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -1082.576704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.576704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.956759 (E_RNA)
where:
Base-Base interactions energy: -762.457
where: short stacking energy: -302.418
Base-Backbone interact. energy: -0.902
local terms energy: -324.598197
where:
bonds (distance) C4'-P energy: -57.282
bonds (distance) P-C4' energy: -63.471
flat angles C4'-P-C4' energy: -67.653
flat angles P-C4'-P energy: -39.791
tors. eta vs tors. theta energy: -96.402
Dist. restrs. and SS energy: 5.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -1000.724265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.724265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.302175 (E_RNA)
where:
Base-Base interactions energy: -746.724
where: short stacking energy: -300.074
Base-Backbone interact. energy: 0.333
local terms energy: -256.911141
where:
bonds (distance) C4'-P energy: -49.916
bonds (distance) P-C4' energy: -38.740
flat angles C4'-P-C4' energy: -52.722
flat angles P-C4'-P energy: -35.439
tors. eta vs tors. theta energy: -80.094
Dist. restrs. and SS energy: 2.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -967.097721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.097721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.585057 (E_RNA)
where:
Base-Base interactions energy: -700.000
where: short stacking energy: -265.756
Base-Backbone interact. energy: -0.309
local terms energy: -274.275859
where:
bonds (distance) C4'-P energy: -49.066
bonds (distance) P-C4' energy: -55.992
flat angles C4'-P-C4' energy: -62.596
flat angles P-C4'-P energy: -39.763
tors. eta vs tors. theta energy: -66.859
Dist. restrs. and SS energy: 7.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1297.259092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.259092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.232111 (E_RNA)
where:
Base-Base interactions energy: -933.829
where: short stacking energy: -384.850
Base-Backbone interact. energy: -0.757
local terms energy: -364.645545
where:
bonds (distance) C4'-P energy: -63.744
bonds (distance) P-C4' energy: -65.159
flat angles C4'-P-C4' energy: -81.507
flat angles P-C4'-P energy: -54.573
tors. eta vs tors. theta energy: -99.663
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1265.942652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.942652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.548085 (E_RNA)
where:
Base-Base interactions energy: -892.269
where: short stacking energy: -373.789
Base-Backbone interact. energy: -0.498
local terms energy: -374.781113
where:
bonds (distance) C4'-P energy: -73.330
bonds (distance) P-C4' energy: -65.072
flat angles C4'-P-C4' energy: -78.354
flat angles P-C4'-P energy: -54.085
tors. eta vs tors. theta energy: -103.939
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: 3, replica: 5
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1195.018148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.018148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.727283 (E_RNA)
where:
Base-Base interactions energy: -847.711
where: short stacking energy: -344.587
Base-Backbone interact. energy: -1.374
local terms energy: -347.642556
where:
bonds (distance) C4'-P energy: -64.605
bonds (distance) P-C4' energy: -55.924
flat angles C4'-P-C4' energy: -75.920
flat angles P-C4'-P energy: -53.391
tors. eta vs tors. theta energy: -97.802
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1176.760795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.760795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.473506 (E_RNA)
where:
Base-Base interactions energy: -846.493
where: short stacking energy: -350.599
Base-Backbone interact. energy: -0.426
local terms energy: -330.554656
where:
bonds (distance) C4'-P energy: -53.980
bonds (distance) P-C4' energy: -64.309
flat angles C4'-P-C4' energy: -71.251
flat angles P-C4'-P energy: -47.357
tors. eta vs tors. theta energy: -93.658
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: 5, replica: 7
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -1193.111208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.111208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.882797 (E_RNA)
where:
Base-Base interactions energy: -833.425
where: short stacking energy: -338.834
Base-Backbone interact. energy: -0.674
local terms energy: -360.782911
where:
bonds (distance) C4'-P energy: -70.689
bonds (distance) P-C4' energy: -60.524
flat angles C4'-P-C4' energy: -73.653
flat angles P-C4'-P energy: -49.633
tors. eta vs tors. theta energy: -106.283
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -1156.033672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.033672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.230508 (E_RNA)
where:
Base-Base interactions energy: -844.825
where: short stacking energy: -328.206
Base-Backbone interact. energy: -1.622
local terms energy: -311.783802
where:
bonds (distance) C4'-P energy: -51.806
bonds (distance) P-C4' energy: -54.197
flat angles C4'-P-C4' energy: -68.216
flat angles P-C4'-P energy: -46.888
tors. eta vs tors. theta energy: -90.677
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -1122.532771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.532771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.199253 (E_RNA)
where:
Base-Base interactions energy: -792.064
where: short stacking energy: -324.986
Base-Backbone interact. energy: -0.775
local terms energy: -331.359775
where:
bonds (distance) C4'-P energy: -61.426
bonds (distance) P-C4' energy: -66.957
flat angles C4'-P-C4' energy: -65.008
flat angles P-C4'-P energy: -37.952
tors. eta vs tors. theta energy: -100.016
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -1088.538566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.538566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.579488 (E_RNA)
where:
Base-Base interactions energy: -782.283
where: short stacking energy: -307.261
Base-Backbone interact. energy: -0.455
local terms energy: -309.841147
where:
bonds (distance) C4'-P energy: -50.499
bonds (distance) P-C4' energy: -59.060
flat angles C4'-P-C4' energy: -56.741
flat angles P-C4'-P energy: -46.713
tors. eta vs tors. theta energy: -96.828
Dist. restrs. and SS energy: 4.041 (S_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: 161
Temperature: 1.300000
Total energy: -1059.455098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.455098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.448374 (E_RNA)
where:
Base-Base interactions energy: -757.749
where: short stacking energy: -299.949
Base-Backbone interact. energy: -1.178
local terms energy: -302.522149
where:
bonds (distance) C4'-P energy: -52.084
bonds (distance) P-C4' energy: -62.296
flat angles C4'-P-C4' energy: -64.273
flat angles P-C4'-P energy: -44.207
tors. eta vs tors. theta energy: -79.661
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: 10, replica: 10
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -968.678890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.678890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.606239 (E_RNA)
where:
Base-Base interactions energy: -711.074
where: short stacking energy: -276.728
Base-Backbone interact. energy: -0.639
local terms energy: -266.893678
where:
bonds (distance) C4'-P energy: -43.322
bonds (distance) P-C4' energy: -53.610
flat angles C4'-P-C4' energy: -62.203
flat angles P-C4'-P energy: -36.556
tors. eta vs tors. theta energy: -71.203
Dist. restrs. and SS energy: 9.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1280.203740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.203740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.165746 (E_RNA)
where:
Base-Base interactions energy: -904.108
where: short stacking energy: -364.260
Base-Backbone interact. energy: -0.549
local terms energy: -377.508881
where:
bonds (distance) C4'-P energy: -63.854
bonds (distance) P-C4' energy: -69.406
flat angles C4'-P-C4' energy: -81.553
flat angles P-C4'-P energy: -57.766
tors. eta vs tors. theta energy: -104.931
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: 2, replica: 9
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1252.216810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.216810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.001202 (E_RNA)
where:
Base-Base interactions energy: -893.637
where: short stacking energy: -372.886
Base-Backbone interact. energy: -0.883
local terms energy: -359.481161
where:
bonds (distance) C4'-P energy: -58.412
bonds (distance) P-C4' energy: -72.301
flat angles C4'-P-C4' energy: -71.439
flat angles P-C4'-P energy: -49.929
tors. eta vs tors. theta energy: -107.401
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -1195.955394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.955394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.066028 (E_RNA)
where:
Base-Base interactions energy: -850.077
where: short stacking energy: -339.809
Base-Backbone interact. energy: -0.042
local terms energy: -347.947055
where:
bonds (distance) C4'-P energy: -54.647
bonds (distance) P-C4' energy: -64.503
flat angles C4'-P-C4' energy: -75.899
flat angles P-C4'-P energy: -57.173
tors. eta vs tors. theta energy: -95.725
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -1206.521846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.521846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.973391 (E_RNA)
where:
Base-Base interactions energy: -859.110
where: short stacking energy: -354.719
Base-Backbone interact. energy: -1.293
local terms energy: -348.569707
where:
bonds (distance) C4'-P energy: -54.931
bonds (distance) P-C4' energy: -57.371
flat angles C4'-P-C4' energy: -79.051
flat angles P-C4'-P energy: -53.555
tors. eta vs tors. theta energy: -103.662
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: 5, replica: 7
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -1179.607423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.607423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.569681 (E_RNA)
where:
Base-Base interactions energy: -842.947
where: short stacking energy: -357.961
Base-Backbone interact. energy: -1.859
local terms energy: -336.764028
where:
bonds (distance) C4'-P energy: -52.676
bonds (distance) P-C4' energy: -55.476
flat angles C4'-P-C4' energy: -72.434
flat angles P-C4'-P energy: -47.124
tors. eta vs tors. theta energy: -109.054
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: 6, replica: 6
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -1139.370957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.370957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.810751 (E_RNA)
where:
Base-Base interactions energy: -795.515
where: short stacking energy: -309.929
Base-Backbone interact. energy: -1.374
local terms energy: -345.921990
where:
bonds (distance) C4'-P energy: -43.881
bonds (distance) P-C4' energy: -69.286
flat angles C4'-P-C4' energy: -78.808
flat angles P-C4'-P energy: -58.401
tors. eta vs tors. theta energy: -95.546
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -1101.596586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.596586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.825704 (E_RNA)
where:
Base-Base interactions energy: -793.430
where: short stacking energy: -339.352
Base-Backbone interact. energy: -0.141
local terms energy: -311.254745
where:
bonds (distance) C4'-P energy: -47.847
bonds (distance) P-C4' energy: -54.409
flat angles C4'-P-C4' energy: -72.067
flat angles P-C4'-P energy: -35.671
tors. eta vs tors. theta energy: -101.260
Dist. restrs. and SS energy: 3.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -1102.052652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.052652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.163897 (E_RNA)
where:
Base-Base interactions energy: -774.430
where: short stacking energy: -314.175
Base-Backbone interact. energy: 2.735
local terms energy: -332.469286
where:
bonds (distance) C4'-P energy: -71.765
bonds (distance) P-C4' energy: -59.767
flat angles C4'-P-C4' energy: -61.698
flat angles P-C4'-P energy: -52.448
tors. eta vs tors. theta energy: -86.791
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -1024.805352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.805352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.392065 (E_RNA)
where:
Base-Base interactions energy: -725.954
where: short stacking energy: -287.055
Base-Backbone interact. energy: -0.987
local terms energy: -302.450352
where:
bonds (distance) C4'-P energy: -59.473
bonds (distance) P-C4' energy: -54.675
flat angles C4'-P-C4' energy: -64.542
flat angles P-C4'-P energy: -38.654
tors. eta vs tors. theta energy: -85.106
Dist. restrs. and SS energy: 4.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -926.646983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.646983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.746944 (E_RNA)
where:
Base-Base interactions energy: -681.564
where: short stacking energy: -243.755
Base-Backbone interact. energy: 3.676
local terms energy: -255.859304
where:
bonds (distance) C4'-P energy: -50.128
bonds (distance) P-C4' energy: -52.471
flat angles C4'-P-C4' energy: -55.057
flat angles P-C4'-P energy: -35.900
tors. eta vs tors. theta energy: -62.302
Dist. restrs. and SS energy: 7.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1289.293124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.293124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.621130 (E_RNA)
where:
Base-Base interactions energy: -913.315
where: short stacking energy: -368.926
Base-Backbone interact. energy: -2.362
local terms energy: -375.944885
where:
bonds (distance) C4'-P energy: -68.569
bonds (distance) P-C4' energy: -69.345
flat angles C4'-P-C4' energy: -77.029
flat angles P-C4'-P energy: -54.656
tors. eta vs tors. theta energy: -106.347
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1264.871138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.871138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.969378 (E_RNA)
where:
Base-Base interactions energy: -880.364
where: short stacking energy: -382.061
Base-Backbone interact. energy: 0.910
local terms energy: -386.515021
where:
bonds (distance) C4'-P energy: -73.949
bonds (distance) P-C4' energy: -74.402
flat angles C4'-P-C4' energy: -74.624
flat angles P-C4'-P energy: -54.384
tors. eta vs tors. theta energy: -109.156
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1208.163510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.163510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.469253 (E_RNA)
where:
Base-Base interactions energy: -858.857
where: short stacking energy: -338.706
Base-Backbone interact. energy: 0.714
local terms energy: -351.326219
where:
bonds (distance) C4'-P energy: -62.738
bonds (distance) P-C4' energy: -69.097
flat angles C4'-P-C4' energy: -75.240
flat angles P-C4'-P energy: -52.453
tors. eta vs tors. theta energy: -91.799
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1173.680607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.680607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.591458 (E_RNA)
where:
Base-Base interactions energy: -842.535
where: short stacking energy: -342.340
Base-Backbone interact. energy: -0.399
local terms energy: -333.657508
where:
bonds (distance) C4'-P energy: -50.181
bonds (distance) P-C4' energy: -71.924
flat angles C4'-P-C4' energy: -63.099
flat angles P-C4'-P energy: -50.033
tors. eta vs tors. theta energy: -98.421
Dist. restrs. and SS energy: 2.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -1162.494547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.494547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.179949 (E_RNA)
where:
Base-Base interactions energy: -812.055
where: short stacking energy: -341.831
Base-Backbone interact. energy: -1.348
local terms energy: -351.776799
where:
bonds (distance) C4'-P energy: -64.481
bonds (distance) P-C4' energy: -66.492
flat angles C4'-P-C4' energy: -74.239
flat angles P-C4'-P energy: -46.811
tors. eta vs tors. theta energy: -99.753
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -1132.311872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.311872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.732801 (E_RNA)
where:
Base-Base interactions energy: -809.655
where: short stacking energy: -331.070
Base-Backbone interact. energy: 2.818
local terms energy: -327.895869
where:
bonds (distance) C4'-P energy: -51.940
bonds (distance) P-C4' energy: -63.409
flat angles C4'-P-C4' energy: -74.031
flat angles P-C4'-P energy: -35.613
tors. eta vs tors. theta energy: -102.902
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -1109.589180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.589180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.733174 (E_RNA)
where:
Base-Base interactions energy: -793.540
where: short stacking energy: -300.321
Base-Backbone interact. energy: -0.920
local terms energy: -318.273533
where:
bonds (distance) C4'-P energy: -63.280
bonds (distance) P-C4' energy: -52.188
flat angles C4'-P-C4' energy: -72.284
flat angles P-C4'-P energy: -44.045
tors. eta vs tors. theta energy: -86.476
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -1081.976713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.976713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.773774 (E_RNA)
where:
Base-Base interactions energy: -781.474
where: short stacking energy: -319.283
Base-Backbone interact. energy: 0.541
local terms energy: -302.840648
where:
bonds (distance) C4'-P energy: -42.229
bonds (distance) P-C4' energy: -63.181
flat angles C4'-P-C4' energy: -64.635
flat angles P-C4'-P energy: -38.117
tors. eta vs tors. theta energy: -94.678
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: 9, replica: 8
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -1038.628919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.628919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.187860 (E_RNA)
where:
Base-Base interactions energy: -740.582
where: short stacking energy: -293.207
Base-Backbone interact. energy: -0.497
local terms energy: -300.108578
where:
bonds (distance) C4'-P energy: -51.810
bonds (distance) P-C4' energy: -52.169
flat angles C4'-P-C4' energy: -64.606
flat angles P-C4'-P energy: -45.649
tors. eta vs tors. theta energy: -85.873
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -952.179748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.179748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.427676 (E_RNA)
where:
Base-Base interactions energy: -703.277
where: short stacking energy: -289.236
Base-Backbone interact. energy: 5.132
local terms energy: -261.281838
where:
bonds (distance) C4'-P energy: -46.002
bonds (distance) P-C4' energy: -43.121
flat angles C4'-P-C4' energy: -60.076
flat angles P-C4'-P energy: -35.712
tors. eta vs tors. theta energy: -76.370
Dist. restrs. and SS energy: 7.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1295.338486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.338486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.845508 (E_RNA)
where:
Base-Base interactions energy: -934.852
where: short stacking energy: -375.127
Base-Backbone interact. energy: 0.624
local terms energy: -362.617517
where:
bonds (distance) C4'-P energy: -67.792
bonds (distance) P-C4' energy: -65.975
flat angles C4'-P-C4' energy: -76.076
flat angles P-C4'-P energy: -47.744
tors. eta vs tors. theta energy: -105.030
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: 9
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1254.409367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.409367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.383217 (E_RNA)
where:
Base-Base interactions energy: -885.765
where: short stacking energy: -381.612
Base-Backbone interact. energy: -0.709
local terms energy: -369.909521
where:
bonds (distance) C4'-P energy: -69.141
bonds (distance) P-C4' energy: -70.219
flat angles C4'-P-C4' energy: -67.862
flat angles P-C4'-P energy: -50.648
tors. eta vs tors. theta energy: -112.040
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1234.027874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.027874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.411008 (E_RNA)
where:
Base-Base interactions energy: -883.404
where: short stacking energy: -355.474
Base-Backbone interact. energy: -0.854
local terms energy: -351.152775
where:
bonds (distance) C4'-P energy: -68.619
bonds (distance) P-C4' energy: -63.916
flat angles C4'-P-C4' energy: -70.778
flat angles P-C4'-P energy: -42.079
tors. eta vs tors. theta energy: -105.760
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -1192.235723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.235723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.051393 (E_RNA)
where:
Base-Base interactions energy: -851.199
where: short stacking energy: -352.426
Base-Backbone interact. energy: -0.773
local terms energy: -342.079919
where:
bonds (distance) C4'-P energy: -55.316
bonds (distance) P-C4' energy: -68.036
flat angles C4'-P-C4' energy: -72.656
flat angles P-C4'-P energy: -45.222
tors. eta vs tors. theta energy: -100.849
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: 5, replica: 4
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -1173.721066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.721066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.837190 (E_RNA)
where:
Base-Base interactions energy: -842.026
where: short stacking energy: -336.591
Base-Backbone interact. energy: -0.555
local terms energy: -333.256382
where:
bonds (distance) C4'-P energy: -58.223
bonds (distance) P-C4' energy: -62.132
flat angles C4'-P-C4' energy: -70.520
flat angles P-C4'-P energy: -45.960
tors. eta vs tors. theta energy: -96.420
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -1126.336627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.336627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.150710 (E_RNA)
where:
Base-Base interactions energy: -798.138
where: short stacking energy: -322.948
Base-Backbone interact. energy: -1.091
local terms energy: -329.921767
where:
bonds (distance) C4'-P energy: -61.915
bonds (distance) P-C4' energy: -54.164
flat angles C4'-P-C4' energy: -75.870
flat angles P-C4'-P energy: -42.026
tors. eta vs tors. theta energy: -95.947
Dist. restrs. and SS energy: 2.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -1106.332950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.332950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.911378 (E_RNA)
where:
Base-Base interactions energy: -785.249
where: short stacking energy: -317.365
Base-Backbone interact. energy: 6.235
local terms energy: -329.897663
where:
bonds (distance) C4'-P energy: -59.846
bonds (distance) P-C4' energy: -65.616
flat angles C4'-P-C4' energy: -72.379
flat angles P-C4'-P energy: -45.757
tors. eta vs tors. theta energy: -86.299
Dist. restrs. and SS energy: 2.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -1090.396228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.396228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.969237 (E_RNA)
where:
Base-Base interactions energy: -770.231
where: short stacking energy: -305.919
Base-Backbone interact. energy: -1.899
local terms energy: -321.839587
where:
bonds (distance) C4'-P energy: -66.268
bonds (distance) P-C4' energy: -55.454
flat angles C4'-P-C4' energy: -59.543
flat angles P-C4'-P energy: -48.201
tors. eta vs tors. theta energy: -92.374
Dist. restrs. and SS energy: 3.573 (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: 8
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -1022.741355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.741355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.787729 (E_RNA)
where:
Base-Base interactions energy: -734.110
where: short stacking energy: -293.531
Base-Backbone interact. energy: -0.521
local terms energy: -290.156647
where:
bonds (distance) C4'-P energy: -48.187
bonds (distance) P-C4' energy: -50.248
flat angles C4'-P-C4' energy: -70.681
flat angles P-C4'-P energy: -42.461
tors. eta vs tors. theta energy: -78.579
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -978.202798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.202798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.404691 (E_RNA)
where:
Base-Base interactions energy: -720.061
where: short stacking energy: -267.975
Base-Backbone interact. energy: -1.297
local terms energy: -262.047027
where:
bonds (distance) C4'-P energy: -38.671
bonds (distance) P-C4' energy: -56.120
flat angles C4'-P-C4' energy: -53.943
flat angles P-C4'-P energy: -35.551
tors. eta vs tors. theta energy: -77.762
Dist. restrs. and SS energy: 5.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1288.507932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.507932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.657606 (E_RNA)
where:
Base-Base interactions energy: -914.522
where: short stacking energy: -364.886
Base-Backbone interact. energy: -1.576
local terms energy: -374.559840
where:
bonds (distance) C4'-P energy: -62.940
bonds (distance) P-C4' energy: -72.317
flat angles C4'-P-C4' energy: -82.364
flat angles P-C4'-P energy: -50.063
tors. eta vs tors. theta energy: -106.876
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: 2, replica: 9
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1260.707929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.707929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.825218 (E_RNA)
where:
Base-Base interactions energy: -879.077
where: short stacking energy: -361.233
Base-Backbone interact. energy: 0.432
local terms energy: -384.180294
where:
bonds (distance) C4'-P energy: -69.981
bonds (distance) P-C4' energy: -71.461
flat angles C4'-P-C4' energy: -84.940
flat angles P-C4'-P energy: -53.179
tors. eta vs tors. theta energy: -104.621
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1219.764337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.764337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.411495 (E_RNA)
where:
Base-Base interactions energy: -867.281
where: short stacking energy: -353.906
Base-Backbone interact. energy: -1.107
local terms energy: -353.023416
where:
bonds (distance) C4'-P energy: -64.685
bonds (distance) P-C4' energy: -66.745
flat angles C4'-P-C4' energy: -64.021
flat angles P-C4'-P energy: -50.442
tors. eta vs tors. theta energy: -107.130
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1169.316861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.316861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.460634 (E_RNA)
where:
Base-Base interactions energy: -834.199
where: short stacking energy: -340.735
Base-Backbone interact. energy: -0.847
local terms energy: -336.413997
where:
bonds (distance) C4'-P energy: -55.106
bonds (distance) P-C4' energy: -63.595
flat angles C4'-P-C4' energy: -72.405
flat angles P-C4'-P energy: -45.676
tors. eta vs tors. theta energy: -99.632
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -1150.038803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.038803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.175569 (E_RNA)
where:
Base-Base interactions energy: -824.186
where: short stacking energy: -334.049
Base-Backbone interact. energy: 1.044
local terms energy: -332.033668
where:
bonds (distance) C4'-P energy: -59.826
bonds (distance) P-C4' energy: -62.811
flat angles C4'-P-C4' energy: -69.164
flat angles P-C4'-P energy: -48.706
tors. eta vs tors. theta energy: -91.527
Dist. restrs. and SS energy: 5.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -1138.609589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.609589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.810428 (E_RNA)
where:
Base-Base interactions energy: -804.815
where: short stacking energy: -329.458
Base-Backbone interact. energy: -0.123
local terms energy: -337.872113
where:
bonds (distance) C4'-P energy: -56.401
bonds (distance) P-C4' energy: -60.669
flat angles C4'-P-C4' energy: -73.628
flat angles P-C4'-P energy: -45.849
tors. eta vs tors. theta energy: -101.325
Dist. restrs. and SS energy: 4.201 (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: 3
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -1092.024165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.024165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.607224 (E_RNA)
where:
Base-Base interactions energy: -794.006
where: short stacking energy: -310.389
Base-Backbone interact. energy: 1.045
local terms energy: -301.645526
where:
bonds (distance) C4'-P energy: -44.642
bonds (distance) P-C4' energy: -55.495
flat angles C4'-P-C4' energy: -67.187
flat angles P-C4'-P energy: -49.282
tors. eta vs tors. theta energy: -85.040
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: 8, replica: 6
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -1085.826559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.826559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.739924 (E_RNA)
where:
Base-Base interactions energy: -780.525
where: short stacking energy: -299.887
Base-Backbone interact. energy: -0.358
local terms energy: -307.856033
where:
bonds (distance) C4'-P energy: -54.642
bonds (distance) P-C4' energy: -59.138
flat angles C4'-P-C4' energy: -60.875
flat angles P-C4'-P energy: -50.685
tors. eta vs tors. theta energy: -82.516
Dist. restrs. and SS energy: 2.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -1057.249048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.249048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.834561 (E_RNA)
where:
Base-Base interactions energy: -769.221
where: short stacking energy: -311.346
Base-Backbone interact. energy: -1.773
local terms energy: -293.840117
where:
bonds (distance) C4'-P energy: -50.298
bonds (distance) P-C4' energy: -58.226
flat angles C4'-P-C4' energy: -53.588
flat angles P-C4'-P energy: -42.749
tors. eta vs tors. theta energy: -88.979
Dist. restrs. and SS energy: 7.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -951.074893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.074893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.338348 (E_RNA)
where:
Base-Base interactions energy: -709.338
where: short stacking energy: -277.876
Base-Backbone interact. energy: -2.349
local terms energy: -242.651485
where:
bonds (distance) C4'-P energy: -32.221
bonds (distance) P-C4' energy: -50.239
flat angles C4'-P-C4' energy: -55.110
flat angles P-C4'-P energy: -42.844
tors. eta vs tors. theta energy: -62.238
Dist. restrs. and SS energy: 3.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1282.110053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.110053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.376157 (E_RNA)
where:
Base-Base interactions energy: -909.145
where: short stacking energy: -368.462
Base-Backbone interact. energy: 0.264
local terms energy: -374.495462
where:
bonds (distance) C4'-P energy: -69.135
bonds (distance) P-C4' energy: -71.460
flat angles C4'-P-C4' energy: -77.824
flat angles P-C4'-P energy: -52.549
tors. eta vs tors. theta energy: -103.527
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1272.257243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.257243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.589807 (E_RNA)
where:
Base-Base interactions energy: -906.220
where: short stacking energy: -359.613
Base-Backbone interact. energy: -1.762
local terms energy: -365.608304
where:
bonds (distance) C4'-P energy: -65.170
bonds (distance) P-C4' energy: -68.986
flat angles C4'-P-C4' energy: -74.433
flat angles P-C4'-P energy: -53.117
tors. eta vs tors. theta energy: -103.903
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1226.809759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.809759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.745949 (E_RNA)
where:
Base-Base interactions energy: -876.441
where: short stacking energy: -351.351
Base-Backbone interact. energy: -0.186
local terms energy: -352.119012
where:
bonds (distance) C4'-P energy: -58.134
bonds (distance) P-C4' energy: -71.387
flat angles C4'-P-C4' energy: -70.685
flat angles P-C4'-P energy: -53.040
tors. eta vs tors. theta energy: -98.873
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -1179.481973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.481973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.517481 (E_RNA)
where:
Base-Base interactions energy: -836.736
where: short stacking energy: -350.694
Base-Backbone interact. energy: -0.873
local terms energy: -343.908799
where:
bonds (distance) C4'-P energy: -59.211
bonds (distance) P-C4' energy: -65.997
flat angles C4'-P-C4' energy: -72.536
flat angles P-C4'-P energy: -44.467
tors. eta vs tors. theta energy: -101.697
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -1173.896114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.896114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.217584 (E_RNA)
where:
Base-Base interactions energy: -841.500
where: short stacking energy: -350.098
Base-Backbone interact. energy: -0.767
local terms energy: -333.950684
where:
bonds (distance) C4'-P energy: -49.761
bonds (distance) P-C4' energy: -62.610
flat angles C4'-P-C4' energy: -71.227
flat angles P-C4'-P energy: -54.775
tors. eta vs tors. theta energy: -95.577
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -1152.817964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.817964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.942026 (E_RNA)
where:
Base-Base interactions energy: -829.589
where: short stacking energy: -329.393
Base-Backbone interact. energy: -0.728
local terms energy: -323.624610
where:
bonds (distance) C4'-P energy: -43.101
bonds (distance) P-C4' energy: -59.928
flat angles C4'-P-C4' energy: -66.133
flat angles P-C4'-P energy: -53.092
tors. eta vs tors. theta energy: -101.371
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -1122.148932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.148932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.862654 (E_RNA)
where:
Base-Base interactions energy: -802.873
where: short stacking energy: -327.726
Base-Backbone interact. energy: 1.649
local terms energy: -322.638163
where:
bonds (distance) C4'-P energy: -50.486
bonds (distance) P-C4' energy: -60.502
flat angles C4'-P-C4' energy: -72.882
flat angles P-C4'-P energy: -50.352
tors. eta vs tors. theta energy: -88.416
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -1075.699416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.699416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.546706 (E_RNA)
where:
Base-Base interactions energy: -773.020
where: short stacking energy: -304.065
Base-Backbone interact. energy: -0.348
local terms energy: -307.178593
where:
bonds (distance) C4'-P energy: -55.663
bonds (distance) P-C4' energy: -65.930
flat angles C4'-P-C4' energy: -67.389
flat angles P-C4'-P energy: -33.108
tors. eta vs tors. theta energy: -85.088
Dist. restrs. and SS energy: 4.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -1022.242184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.242184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.528456 (E_RNA)
where:
Base-Base interactions energy: -757.403
where: short stacking energy: -298.369
Base-Backbone interact. energy: -0.812
local terms energy: -270.313330
where:
bonds (distance) C4'-P energy: -49.399
bonds (distance) P-C4' energy: -48.795
flat angles C4'-P-C4' energy: -57.375
flat angles P-C4'-P energy: -30.997
tors. eta vs tors. theta energy: -83.747
Dist. restrs. and SS energy: 6.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -921.052405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.052405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.132925 (E_RNA)
where:
Base-Base interactions energy: -673.692
where: short stacking energy: -256.090
Base-Backbone interact. energy: 0.880
local terms energy: -254.320703
where:
bonds (distance) C4'-P energy: -48.989
bonds (distance) P-C4' energy: -37.047
flat angles C4'-P-C4' energy: -59.882
flat angles P-C4'-P energy: -45.107
tors. eta vs tors. theta energy: -63.296
Dist. restrs. and SS energy: 6.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1281.209724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.209724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.627370 (E_RNA)
where:
Base-Base interactions energy: -900.990
where: short stacking energy: -377.046
Base-Backbone interact. energy: -0.671
local terms energy: -381.966657
where:
bonds (distance) C4'-P energy: -62.449
bonds (distance) P-C4' energy: -69.143
flat angles C4'-P-C4' energy: -78.510
flat angles P-C4'-P energy: -58.833
tors. eta vs tors. theta energy: -113.031
Dist. restrs. and SS energy: 2.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1280.587682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.587682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.131877 (E_RNA)
where:
Base-Base interactions energy: -921.036
where: short stacking energy: -379.184
Base-Backbone interact. energy: -1.485
local terms energy: -359.611737
where:
bonds (distance) C4'-P energy: -59.924
bonds (distance) P-C4' energy: -68.543
flat angles C4'-P-C4' energy: -77.916
flat angles P-C4'-P energy: -52.870
tors. eta vs tors. theta energy: -100.358
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1219.004885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.004885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.026062 (E_RNA)
where:
Base-Base interactions energy: -861.064
where: short stacking energy: -346.136
Base-Backbone interact. energy: -0.484
local terms energy: -359.478723
where:
bonds (distance) C4'-P energy: -66.289
bonds (distance) P-C4' energy: -71.431
flat angles C4'-P-C4' energy: -70.952
flat angles P-C4'-P energy: -51.100
tors. eta vs tors. theta energy: -99.707
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: 4, replica: 7
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1182.648507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.648507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.933379 (E_RNA)
where:
Base-Base interactions energy: -836.288
where: short stacking energy: -352.624
Base-Backbone interact. energy: 0.809
local terms energy: -349.941583
where:
bonds (distance) C4'-P energy: -50.693
bonds (distance) P-C4' energy: -74.130
flat angles C4'-P-C4' energy: -78.846
flat angles P-C4'-P energy: -47.541
tors. eta vs tors. theta energy: -98.731
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -1163.999980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.999980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.618695 (E_RNA)
where:
Base-Base interactions energy: -850.780
where: short stacking energy: -344.764
Base-Backbone interact. energy: -0.020
local terms energy: -314.818803
where:
bonds (distance) C4'-P energy: -52.221
bonds (distance) P-C4' energy: -55.997
flat angles C4'-P-C4' energy: -65.454
flat angles P-C4'-P energy: -44.289
tors. eta vs tors. theta energy: -96.857
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: 6, replica: 3
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -1152.413573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.413573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.740766 (E_RNA)
where:
Base-Base interactions energy: -819.887
where: short stacking energy: -330.810
Base-Backbone interact. energy: -1.386
local terms energy: -333.467621
where:
bonds (distance) C4'-P energy: -51.034
bonds (distance) P-C4' energy: -57.859
flat angles C4'-P-C4' energy: -76.345
flat angles P-C4'-P energy: -52.334
tors. eta vs tors. theta energy: -95.895
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -1125.254768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.254768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.630888 (E_RNA)
where:
Base-Base interactions energy: -796.924
where: short stacking energy: -316.547
Base-Backbone interact. energy: -0.869
local terms energy: -329.838407
where:
bonds (distance) C4'-P energy: -57.056
bonds (distance) P-C4' energy: -56.542
flat angles C4'-P-C4' energy: -73.775
flat angles P-C4'-P energy: -51.490
tors. eta vs tors. theta energy: -90.975
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -1076.388397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.388397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.671190 (E_RNA)
where:
Base-Base interactions energy: -776.842
where: short stacking energy: -317.791
Base-Backbone interact. energy: 1.142
local terms energy: -304.577457
where:
bonds (distance) C4'-P energy: -47.545
bonds (distance) P-C4' energy: -48.887
flat angles C4'-P-C4' energy: -70.627
flat angles P-C4'-P energy: -44.958
tors. eta vs tors. theta energy: -92.561
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -1035.918403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.918403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.473838 (E_RNA)
where:
Base-Base interactions energy: -749.183
where: short stacking energy: -281.735
Base-Backbone interact. energy: -0.722
local terms energy: -288.569259
where:
bonds (distance) C4'-P energy: -52.357
bonds (distance) P-C4' energy: -50.590
flat angles C4'-P-C4' energy: -69.317
flat angles P-C4'-P energy: -31.888
tors. eta vs tors. theta energy: -84.417
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -952.154442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.154442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.791020 (E_RNA)
where:
Base-Base interactions energy: -707.332
where: short stacking energy: -282.185
Base-Backbone interact. energy: 1.074
local terms energy: -253.532610
where:
bonds (distance) C4'-P energy: -46.634
bonds (distance) P-C4' energy: -45.655
flat angles C4'-P-C4' energy: -54.504
flat angles P-C4'-P energy: -34.334
tors. eta vs tors. theta energy: -72.405
Dist. restrs. and SS energy: 7.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1299.935373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.935373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.045444 (E_RNA)
where:
Base-Base interactions energy: -916.158
where: short stacking energy: -386.405
Base-Backbone interact. energy: -0.208
local terms energy: -385.679175
where:
bonds (distance) C4'-P energy: -71.686
bonds (distance) P-C4' energy: -66.864
flat angles C4'-P-C4' energy: -80.269
flat angles P-C4'-P energy: -55.032
tors. eta vs tors. theta energy: -111.828
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1260.960088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.960088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.252432 (E_RNA)
where:
Base-Base interactions energy: -893.552
where: short stacking energy: -354.639
Base-Backbone interact. energy: -1.260
local terms energy: -367.440549
where:
bonds (distance) C4'-P energy: -62.256
bonds (distance) P-C4' energy: -62.400
flat angles C4'-P-C4' energy: -85.643
flat angles P-C4'-P energy: -53.599
tors. eta vs tors. theta energy: -103.542
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: 3, replica: 7
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1196.796790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.796790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.767990 (E_RNA)
where:
Base-Base interactions energy: -836.868
where: short stacking energy: -356.642
Base-Backbone interact. energy: -0.244
local terms energy: -362.656430
where:
bonds (distance) C4'-P energy: -52.919
bonds (distance) P-C4' energy: -71.587
flat angles C4'-P-C4' energy: -78.058
flat angles P-C4'-P energy: -55.641
tors. eta vs tors. theta energy: -104.450
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1203.656621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.656621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.963579 (E_RNA)
where:
Base-Base interactions energy: -856.865
where: short stacking energy: -348.505
Base-Backbone interact. energy: -0.884
local terms energy: -351.214228
where:
bonds (distance) C4'-P energy: -62.726
bonds (distance) P-C4' energy: -61.599
flat angles C4'-P-C4' energy: -74.761
flat angles P-C4'-P energy: -53.750
tors. eta vs tors. theta energy: -98.379
Dist. restrs. and SS energy: 5.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -1175.497656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.497656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.971923 (E_RNA)
where:
Base-Base interactions energy: -849.188
where: short stacking energy: -336.620
Base-Backbone interact. energy: -0.893
local terms energy: -327.890563
where:
bonds (distance) C4'-P energy: -55.078
bonds (distance) P-C4' energy: -65.858
flat angles C4'-P-C4' energy: -62.689
flat angles P-C4'-P energy: -48.503
tors. eta vs tors. theta energy: -95.762
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -1183.901321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.901321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.899988 (E_RNA)
where:
Base-Base interactions energy: -847.185
where: short stacking energy: -345.754
Base-Backbone interact. energy: 0.179
local terms energy: -339.894227
where:
bonds (distance) C4'-P energy: -56.252
bonds (distance) P-C4' energy: -62.402
flat angles C4'-P-C4' energy: -65.617
flat angles P-C4'-P energy: -63.721
tors. eta vs tors. theta energy: -91.901
Dist. restrs. and SS energy: 2.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -1113.538165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.538165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.658246 (E_RNA)
where:
Base-Base interactions energy: -790.647
where: short stacking energy: -319.286
Base-Backbone interact. energy: 1.233
local terms energy: -326.329575
where:
bonds (distance) C4'-P energy: -52.593
bonds (distance) P-C4' energy: -62.776
flat angles C4'-P-C4' energy: -68.396
flat angles P-C4'-P energy: -50.521
tors. eta vs tors. theta energy: -92.043
Dist. restrs. and SS energy: 2.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -1094.107982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.107982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.377875 (E_RNA)
where:
Base-Base interactions energy: -777.950
where: short stacking energy: -320.262
Base-Backbone interact. energy: -0.526
local terms energy: -321.902179
where:
bonds (distance) C4'-P energy: -47.913
bonds (distance) P-C4' energy: -61.079
flat angles C4'-P-C4' energy: -71.495
flat angles P-C4'-P energy: -52.336
tors. eta vs tors. theta energy: -89.080
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: 9, replica: 8
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -1048.323316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.323316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.462224 (E_RNA)
where:
Base-Base interactions energy: -753.540
where: short stacking energy: -297.803
Base-Backbone interact. energy: 0.867
local terms energy: -298.789202
where:
bonds (distance) C4'-P energy: -52.697
bonds (distance) P-C4' energy: -51.378
flat angles C4'-P-C4' energy: -66.585
flat angles P-C4'-P energy: -38.885
tors. eta vs tors. theta energy: -89.245
Dist. restrs. and SS energy: 3.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -962.162578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.162578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.673162 (E_RNA)
where:
Base-Base interactions energy: -691.409
where: short stacking energy: -275.782
Base-Backbone interact. energy: -0.522
local terms energy: -279.741868
where:
bonds (distance) C4'-P energy: -38.011
bonds (distance) P-C4' energy: -52.649
flat angles C4'-P-C4' energy: -69.385
flat angles P-C4'-P energy: -43.027
tors. eta vs tors. theta energy: -76.669
Dist. restrs. and SS energy: 9.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1276.074494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.074494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.579970 (E_RNA)
where:
Base-Base interactions energy: -898.169
where: short stacking energy: -368.941
Base-Backbone interact. energy: -1.623
local terms energy: -377.787878
where:
bonds (distance) C4'-P energy: -66.468
bonds (distance) P-C4' energy: -65.283
flat angles C4'-P-C4' energy: -78.526
flat angles P-C4'-P energy: -56.638
tors. eta vs tors. theta energy: -110.872
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1234.043935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.043935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.472268 (E_RNA)
where:
Base-Base interactions energy: -854.798
where: short stacking energy: -360.802
Base-Backbone interact. energy: -0.619
local terms energy: -382.055009
where:
bonds (distance) C4'-P energy: -65.817
bonds (distance) P-C4' energy: -74.669
flat angles C4'-P-C4' energy: -74.988
flat angles P-C4'-P energy: -64.301
tors. eta vs tors. theta energy: -102.280
Dist. restrs. and SS energy: 3.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1243.220013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.220013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.531293 (E_RNA)
where:
Base-Base interactions energy: -885.746
where: short stacking energy: -363.376
Base-Backbone interact. energy: -1.176
local terms energy: -357.609303
where:
bonds (distance) C4'-P energy: -70.155
bonds (distance) P-C4' energy: -65.255
flat angles C4'-P-C4' energy: -77.804
flat angles P-C4'-P energy: -48.955
tors. eta vs tors. theta energy: -95.441
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -1192.678880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.678880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.043694 (E_RNA)
where:
Base-Base interactions energy: -850.454
where: short stacking energy: -345.428
Base-Backbone interact. energy: -0.922
local terms energy: -344.667788
where:
bonds (distance) C4'-P energy: -54.159
bonds (distance) P-C4' energy: -59.946
flat angles C4'-P-C4' energy: -77.450
flat angles P-C4'-P energy: -50.911
tors. eta vs tors. theta energy: -102.201
Dist. restrs. and SS energy: 3.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -1176.869756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.869756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.258536 (E_RNA)
where:
Base-Base interactions energy: -830.074
where: short stacking energy: -338.596
Base-Backbone interact. energy: -0.541
local terms energy: -347.945110
where:
bonds (distance) C4'-P energy: -57.381
bonds (distance) P-C4' energy: -64.078
flat angles C4'-P-C4' energy: -83.423
flat angles P-C4'-P energy: -48.423
tors. eta vs tors. theta energy: -94.641
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -1150.458041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.458041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.780503 (E_RNA)
where:
Base-Base interactions energy: -823.639
where: short stacking energy: -336.039
Base-Backbone interact. energy: 1.207
local terms energy: -330.348010
where:
bonds (distance) C4'-P energy: -58.322
bonds (distance) P-C4' energy: -56.294
flat angles C4'-P-C4' energy: -72.461
flat angles P-C4'-P energy: -47.415
tors. eta vs tors. theta energy: -95.855
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -1099.114076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.114076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.954202 (E_RNA)
where:
Base-Base interactions energy: -792.499
where: short stacking energy: -324.672
Base-Backbone interact. energy: -0.743
local terms energy: -310.858707
where:
bonds (distance) C4'-P energy: -47.159
bonds (distance) P-C4' energy: -66.707
flat angles C4'-P-C4' energy: -69.622
flat angles P-C4'-P energy: -41.541
tors. eta vs tors. theta energy: -85.830
Dist. restrs. and SS energy: 1.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -1065.675247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.675247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.297928 (E_RNA)
where:
Base-Base interactions energy: -760.489
where: short stacking energy: -313.767
Base-Backbone interact. energy: -0.500
local terms energy: -306.309273
where:
bonds (distance) C4'-P energy: -52.804
bonds (distance) P-C4' energy: -52.731
flat angles C4'-P-C4' energy: -56.903
flat angles P-C4'-P energy: -52.530
tors. eta vs tors. theta energy: -91.342
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: 9, replica: 4
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -1055.319306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.319306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.483201 (E_RNA)
where:
Base-Base interactions energy: -746.264
where: short stacking energy: -294.874
Base-Backbone interact. energy: -0.703
local terms energy: -310.516785
where:
bonds (distance) C4'-P energy: -62.037
bonds (distance) P-C4' energy: -64.460
flat angles C4'-P-C4' energy: -57.881
flat angles P-C4'-P energy: -43.855
tors. eta vs tors. theta energy: -82.283
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -926.434535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.434535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.153724 (E_RNA)
where:
Base-Base interactions energy: -680.221
where: short stacking energy: -265.713
Base-Backbone interact. energy: -1.129
local terms energy: -254.803149
where:
bonds (distance) C4'-P energy: -50.282
bonds (distance) P-C4' energy: -38.907
flat angles C4'-P-C4' energy: -58.206
flat angles P-C4'-P energy: -40.874
tors. eta vs tors. theta energy: -66.534
Dist. restrs. and SS energy: 9.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1298.107349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.107349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.619239 (E_RNA)
where:
Base-Base interactions energy: -919.689
where: short stacking energy: -381.106
Base-Backbone interact. energy: -2.179
local terms energy: -377.751374
where:
bonds (distance) C4'-P energy: -57.499
bonds (distance) P-C4' energy: -74.304
flat angles C4'-P-C4' energy: -77.433
flat angles P-C4'-P energy: -59.761
tors. eta vs tors. theta energy: -108.754
Dist. restrs. and SS energy: 1.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1242.532785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.532785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.907109 (E_RNA)
where:
Base-Base interactions energy: -882.206
where: short stacking energy: -375.964
Base-Backbone interact. energy: -0.205
local terms energy: -363.995291
where:
bonds (distance) C4'-P energy: -62.820
bonds (distance) P-C4' energy: -72.947
flat angles C4'-P-C4' energy: -74.400
flat angles P-C4'-P energy: -44.026
tors. eta vs tors. theta energy: -109.802
Dist. restrs. and SS energy: 2.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1231.828800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.828800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.857273 (E_RNA)
where:
Base-Base interactions energy: -872.504
where: short stacking energy: -350.569
Base-Backbone interact. energy: -0.803
local terms energy: -360.550692
where:
bonds (distance) C4'-P energy: -63.214
bonds (distance) P-C4' energy: -68.921
flat angles C4'-P-C4' energy: -82.241
flat angles P-C4'-P energy: -49.944
tors. eta vs tors. theta energy: -96.231
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: 4, replica: 5
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1192.612833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.612833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.155752 (E_RNA)
where:
Base-Base interactions energy: -867.483
where: short stacking energy: -347.782
Base-Backbone interact. energy: -0.547
local terms energy: -327.125844
where:
bonds (distance) C4'-P energy: -50.180
bonds (distance) P-C4' energy: -62.317
flat angles C4'-P-C4' energy: -73.665
flat angles P-C4'-P energy: -46.850
tors. eta vs tors. theta energy: -94.114
Dist. restrs. and SS energy: 2.543 (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: 1
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -1182.211509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.211509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.231180 (E_RNA)
where:
Base-Base interactions energy: -852.880
where: short stacking energy: -348.297
Base-Backbone interact. energy: -0.842
local terms energy: -330.509208
where:
bonds (distance) C4'-P energy: -56.524
bonds (distance) P-C4' energy: -64.821
flat angles C4'-P-C4' energy: -62.765
flat angles P-C4'-P energy: -44.200
tors. eta vs tors. theta energy: -102.200
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -1152.924056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.924056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.633806 (E_RNA)
where:
Base-Base interactions energy: -808.013
where: short stacking energy: -328.925
Base-Backbone interact. energy: -0.371
local terms energy: -347.249516
where:
bonds (distance) C4'-P energy: -52.272
bonds (distance) P-C4' energy: -68.979
flat angles C4'-P-C4' energy: -72.605
flat angles P-C4'-P energy: -57.210
tors. eta vs tors. theta energy: -96.183
Dist. restrs. and SS energy: 2.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -1124.708605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.708605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.752426 (E_RNA)
where:
Base-Base interactions energy: -785.944
where: short stacking energy: -323.248
Base-Backbone interact. energy: -0.545
local terms energy: -340.998115
where:
bonds (distance) C4'-P energy: -61.822
bonds (distance) P-C4' energy: -77.881
flat angles C4'-P-C4' energy: -66.979
flat angles P-C4'-P energy: -44.626
tors. eta vs tors. theta energy: -89.690
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -1036.865610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.865610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.307171 (E_RNA)
where:
Base-Base interactions energy: -760.411
where: short stacking energy: -294.552
Base-Backbone interact. energy: 2.290
local terms energy: -282.186559
where:
bonds (distance) C4'-P energy: -53.604
bonds (distance) P-C4' energy: -52.930
flat angles C4'-P-C4' energy: -58.853
flat angles P-C4'-P energy: -36.367
tors. eta vs tors. theta energy: -80.432
Dist. restrs. and SS energy: 3.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -1066.225543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.225543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.646104 (E_RNA)
where:
Base-Base interactions energy: -755.574
where: short stacking energy: -294.032
Base-Backbone interact. energy: -0.918
local terms energy: -312.154160
where:
bonds (distance) C4'-P energy: -60.157
bonds (distance) P-C4' energy: -62.494
flat angles C4'-P-C4' energy: -70.589
flat angles P-C4'-P energy: -38.113
tors. eta vs tors. theta energy: -80.802
Dist. restrs. and SS energy: 2.421 (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: 10
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -919.364372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.364372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.630126 (E_RNA)
where:
Base-Base interactions energy: -655.850
where: short stacking energy: -249.942
Base-Backbone interact. energy: -1.711
local terms energy: -267.068994
where:
bonds (distance) C4'-P energy: -49.512
bonds (distance) P-C4' energy: -52.445
flat angles C4'-P-C4' energy: -69.393
flat angles P-C4'-P energy: -30.168
tors. eta vs tors. theta energy: -65.551
Dist. restrs. and SS energy: 5.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1274.174853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.174853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.054352 (E_RNA)
where:
Base-Base interactions energy: -901.073
where: short stacking energy: -365.850
Base-Backbone interact. energy: -1.640
local terms energy: -374.341680
where:
bonds (distance) C4'-P energy: -70.789
bonds (distance) P-C4' energy: -69.289
flat angles C4'-P-C4' energy: -73.990
flat angles P-C4'-P energy: -51.014
tors. eta vs tors. theta energy: -109.261
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1261.053146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.053146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.560035 (E_RNA)
where:
Base-Base interactions energy: -884.036
where: short stacking energy: -373.635
Base-Backbone interact. energy: -1.709
local terms energy: -376.815067
where:
bonds (distance) C4'-P energy: -66.861
bonds (distance) P-C4' energy: -72.978
flat angles C4'-P-C4' energy: -77.488
flat angles P-C4'-P energy: -54.454
tors. eta vs tors. theta energy: -105.034
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: 3, replica: 7
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1246.735440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.735440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.609308 (E_RNA)
where:
Base-Base interactions energy: -871.824
where: short stacking energy: -364.055
Base-Backbone interact. energy: -1.869
local terms energy: -374.916294
where:
bonds (distance) C4'-P energy: -70.387
bonds (distance) P-C4' energy: -67.659
flat angles C4'-P-C4' energy: -81.495
flat angles P-C4'-P energy: -51.917
tors. eta vs tors. theta energy: -103.458
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -1207.569972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.569972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.317070 (E_RNA)
where:
Base-Base interactions energy: -845.038
where: short stacking energy: -343.129
Base-Backbone interact. energy: -2.318
local terms energy: -362.960658
where:
bonds (distance) C4'-P energy: -74.619
bonds (distance) P-C4' energy: -61.688
flat angles C4'-P-C4' energy: -74.919
flat angles P-C4'-P energy: -46.293
tors. eta vs tors. theta energy: -105.442
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: 5, replica: 5
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -1183.595506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.595506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.005829 (E_RNA)
where:
Base-Base interactions energy: -851.112
where: short stacking energy: -337.856
Base-Backbone interact. energy: -1.254
local terms energy: -333.639613
where:
bonds (distance) C4'-P energy: -57.694
bonds (distance) P-C4' energy: -65.507
flat angles C4'-P-C4' energy: -73.875
flat angles P-C4'-P energy: -42.145
tors. eta vs tors. theta energy: -94.419
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -1157.059347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.059347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.087554 (E_RNA)
where:
Base-Base interactions energy: -828.904
where: short stacking energy: -329.540
Base-Backbone interact. energy: -0.328
local terms energy: -330.854979
where:
bonds (distance) C4'-P energy: -50.419
bonds (distance) P-C4' energy: -59.657
flat angles C4'-P-C4' energy: -76.045
flat angles P-C4'-P energy: -45.081
tors. eta vs tors. theta energy: -99.653
Dist. restrs. and SS energy: 3.028 (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: 6
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -1133.044518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.044518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.524810 (E_RNA)
where:
Base-Base interactions energy: -823.028
where: short stacking energy: -319.620
Base-Backbone interact. energy: 2.754
local terms energy: -315.330745
where:
bonds (distance) C4'-P energy: -47.178
bonds (distance) P-C4' energy: -64.010
flat angles C4'-P-C4' energy: -65.842
flat angles P-C4'-P energy: -49.470
tors. eta vs tors. theta energy: -88.831
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -1087.968959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.968959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.612065 (E_RNA)
where:
Base-Base interactions energy: -767.877
where: short stacking energy: -310.473
Base-Backbone interact. energy: -1.542
local terms energy: -322.192848
where:
bonds (distance) C4'-P energy: -68.314
bonds (distance) P-C4' energy: -58.920
flat angles C4'-P-C4' energy: -56.289
flat angles P-C4'-P energy: -51.211
tors. eta vs tors. theta energy: -87.458
Dist. restrs. and SS energy: 3.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -1038.437925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.437925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.843271 (E_RNA)
where:
Base-Base interactions energy: -749.428
where: short stacking energy: -300.685
Base-Backbone interact. energy: 5.729
local terms energy: -300.144326
where:
bonds (distance) C4'-P energy: -58.323
bonds (distance) P-C4' energy: -47.149
flat angles C4'-P-C4' energy: -65.798
flat angles P-C4'-P energy: -43.691
tors. eta vs tors. theta energy: -85.183
Dist. restrs. and SS energy: 5.405 (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: 10
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -966.016157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.016157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.081017 (E_RNA)
where:
Base-Base interactions energy: -686.489
where: short stacking energy: -274.199
Base-Backbone interact. energy: -0.806
local terms energy: -281.785552
where:
bonds (distance) C4'-P energy: -49.926
bonds (distance) P-C4' energy: -54.757
flat angles C4'-P-C4' energy: -79.495
flat angles P-C4'-P energy: -31.451
tors. eta vs tors. theta energy: -66.157
Dist. restrs. and SS energy: 3.065 (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: 2
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1274.944839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.944839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.405922 (E_RNA)
where:
Base-Base interactions energy: -917.002
where: short stacking energy: -370.144
Base-Backbone interact. energy: -1.662
local terms energy: -357.741887
where:
bonds (distance) C4'-P energy: -62.753
bonds (distance) P-C4' energy: -63.668
flat angles C4'-P-C4' energy: -74.424
flat angles P-C4'-P energy: -51.601
tors. eta vs tors. theta energy: -105.296
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: 2, replica: 9
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1265.332231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.332231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.788892 (E_RNA)
where:
Base-Base interactions energy: -891.523
where: short stacking energy: -377.585
Base-Backbone interact. energy: -2.631
local terms energy: -373.634695
where:
bonds (distance) C4'-P energy: -69.824
bonds (distance) P-C4' energy: -69.026
flat angles C4'-P-C4' energy: -75.083
flat angles P-C4'-P energy: -47.430
tors. eta vs tors. theta energy: -112.271
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1232.204573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.204573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.543812 (E_RNA)
where:
Base-Base interactions energy: -869.074
where: short stacking energy: -367.362
Base-Backbone interact. energy: -0.191
local terms energy: -364.278559
where:
bonds (distance) C4'-P energy: -70.441
bonds (distance) P-C4' energy: -61.895
flat angles C4'-P-C4' energy: -77.283
flat angles P-C4'-P energy: -51.416
tors. eta vs tors. theta energy: -103.244
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: 4, replica: 1
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1220.357204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.357204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.839233 (E_RNA)
where:
Base-Base interactions energy: -865.133
where: short stacking energy: -361.740
Base-Backbone interact. energy: -0.953
local terms energy: -356.753986
where:
bonds (distance) C4'-P energy: -68.238
bonds (distance) P-C4' energy: -61.635
flat angles C4'-P-C4' energy: -72.768
flat angles P-C4'-P energy: -49.450
tors. eta vs tors. theta energy: -104.664
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: 5, replica: 3
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -1163.989079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.989079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.804195 (E_RNA)
where:
Base-Base interactions energy: -816.523
where: short stacking energy: -333.516
Base-Backbone interact. energy: -0.118
local terms energy: -350.163607
where:
bonds (distance) C4'-P energy: -69.785
bonds (distance) P-C4' energy: -61.038
flat angles C4'-P-C4' energy: -73.565
flat angles P-C4'-P energy: -51.791
tors. eta vs tors. theta energy: -93.984
Dist. restrs. and SS energy: 2.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -1175.228435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.228435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.413296 (E_RNA)
where:
Base-Base interactions energy: -835.548
where: short stacking energy: -334.254
Base-Backbone interact. energy: 0.662
local terms energy: -342.527504
where:
bonds (distance) C4'-P energy: -51.871
bonds (distance) P-C4' energy: -62.594
flat angles C4'-P-C4' energy: -74.794
flat angles P-C4'-P energy: -52.720
tors. eta vs tors. theta energy: -100.549
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: 7, replica: 6
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -1112.686989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.686989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.270656 (E_RNA)
where:
Base-Base interactions energy: -791.518
where: short stacking energy: -309.855
Base-Backbone interact. energy: -0.200
local terms energy: -325.541627
where:
bonds (distance) C4'-P energy: -64.344
bonds (distance) P-C4' energy: -65.467
flat angles C4'-P-C4' energy: -63.798
flat angles P-C4'-P energy: -44.400
tors. eta vs tors. theta energy: -87.533
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -1072.785926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.785926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.892884 (E_RNA)
where:
Base-Base interactions energy: -761.736
where: short stacking energy: -308.029
Base-Backbone interact. energy: -0.471
local terms energy: -312.685890
where:
bonds (distance) C4'-P energy: -48.645
bonds (distance) P-C4' energy: -57.682
flat angles C4'-P-C4' energy: -75.556
flat angles P-C4'-P energy: -44.639
tors. eta vs tors. theta energy: -86.164
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -1042.579150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.579150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.820048 (E_RNA)
where:
Base-Base interactions energy: -765.958
where: short stacking energy: -294.618
Base-Backbone interact. energy: -1.411
local terms energy: -277.451159
where:
bonds (distance) C4'-P energy: -51.352
bonds (distance) P-C4' energy: -55.875
flat angles C4'-P-C4' energy: -51.356
flat angles P-C4'-P energy: -38.468
tors. eta vs tors. theta energy: -80.401
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -959.781634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.781634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.592351 (E_RNA)
where:
Base-Base interactions energy: -706.137
where: short stacking energy: -268.900
Base-Backbone interact. energy: 3.027
local terms energy: -262.482562
where:
bonds (distance) C4'-P energy: -61.861
bonds (distance) P-C4' energy: -46.491
flat angles C4'-P-C4' energy: -51.151
flat angles P-C4'-P energy: -38.534
tors. eta vs tors. theta energy: -64.446
Dist. restrs. and SS energy: 5.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1263.668592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.668592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.209275 (E_RNA)
where:
Base-Base interactions energy: -898.023
where: short stacking energy: -372.256
Base-Backbone interact. energy: -0.944
local terms energy: -367.241863
where:
bonds (distance) C4'-P energy: -72.544
bonds (distance) P-C4' energy: -63.961
flat angles C4'-P-C4' energy: -72.405
flat angles P-C4'-P energy: -53.404
tors. eta vs tors. theta energy: -104.928
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1257.394110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.394110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.791543 (E_RNA)
where:
Base-Base interactions energy: -880.191
where: short stacking energy: -368.707
Base-Backbone interact. energy: -1.432
local terms energy: -378.169217
where:
bonds (distance) C4'-P energy: -73.140
bonds (distance) P-C4' energy: -66.032
flat angles C4'-P-C4' energy: -75.734
flat angles P-C4'-P energy: -55.162
tors. eta vs tors. theta energy: -108.102
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -1234.918707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.918707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.979613 (E_RNA)
where:
Base-Base interactions energy: -878.125
where: short stacking energy: -375.491
Base-Backbone interact. energy: -0.917
local terms energy: -357.937573
where:
bonds (distance) C4'-P energy: -54.674
bonds (distance) P-C4' energy: -71.970
flat angles C4'-P-C4' energy: -65.496
flat angles P-C4'-P energy: -55.729
tors. eta vs tors. theta energy: -110.069
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1185.781630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.781630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.928436 (E_RNA)
where:
Base-Base interactions energy: -848.896
where: short stacking energy: -335.428
Base-Backbone interact. energy: -1.424
local terms energy: -336.608118
where:
bonds (distance) C4'-P energy: -63.461
bonds (distance) P-C4' energy: -65.160
flat angles C4'-P-C4' energy: -70.547
flat angles P-C4'-P energy: -36.641
tors. eta vs tors. theta energy: -100.799
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -1166.916313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.916313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.197562 (E_RNA)
where:
Base-Base interactions energy: -834.060
where: short stacking energy: -343.671
Base-Backbone interact. energy: -0.890
local terms energy: -334.247187
where:
bonds (distance) C4'-P energy: -63.876
bonds (distance) P-C4' energy: -62.923
flat angles C4'-P-C4' energy: -71.656
flat angles P-C4'-P energy: -46.181
tors. eta vs tors. theta energy: -89.612
Dist. restrs. and SS energy: 2.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -1144.694789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.694789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.039019 (E_RNA)
where:
Base-Base interactions energy: -811.967
where: short stacking energy: -320.718
Base-Backbone interact. energy: -0.626
local terms energy: -333.445592
where:
bonds (distance) C4'-P energy: -62.754
bonds (distance) P-C4' energy: -63.151
flat angles C4'-P-C4' energy: -76.516
flat angles P-C4'-P energy: -42.272
tors. eta vs tors. theta energy: -88.752
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -1143.167499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.167499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.801141 (E_RNA)
where:
Base-Base interactions energy: -803.655
where: short stacking energy: -317.253
Base-Backbone interact. energy: -0.365
local terms energy: -340.780626
where:
bonds (distance) C4'-P energy: -54.326
bonds (distance) P-C4' energy: -72.078
flat angles C4'-P-C4' energy: -69.699
flat angles P-C4'-P energy: -50.907
tors. eta vs tors. theta energy: -93.771
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -1105.411208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.411208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.257741 (E_RNA)
where:
Base-Base interactions energy: -797.115
where: short stacking energy: -314.394
Base-Backbone interact. energy: -0.465
local terms energy: -309.677848
where:
bonds (distance) C4'-P energy: -51.793
bonds (distance) P-C4' energy: -54.868
flat angles C4'-P-C4' energy: -72.432
flat angles P-C4'-P energy: -42.228
tors. eta vs tors. theta energy: -88.357
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: 9, replica: 8
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -1033.938420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.938420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.630205 (E_RNA)
where:
Base-Base interactions energy: -755.048
where: short stacking energy: -283.704
Base-Backbone interact. energy: 1.824
local terms energy: -285.405839
where:
bonds (distance) C4'-P energy: -53.213
bonds (distance) P-C4' energy: -53.523
flat angles C4'-P-C4' energy: -65.500
flat angles P-C4'-P energy: -36.167
tors. eta vs tors. theta energy: -77.003
Dist. restrs. and SS energy: 4.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -973.142822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.142822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.523869 (E_RNA)
where:
Base-Base interactions energy: -718.046
where: short stacking energy: -297.560
Base-Backbone interact. energy: -0.545
local terms energy: -261.932633
where:
bonds (distance) C4'-P energy: -44.300
bonds (distance) P-C4' energy: -54.555
flat angles C4'-P-C4' energy: -54.255
flat angles P-C4'-P energy: -30.392
tors. eta vs tors. theta energy: -78.432
Dist. restrs. and SS energy: 7.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1302.382837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.382837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.952327 (E_RNA)
where:
Base-Base interactions energy: -918.711
where: short stacking energy: -378.334
Base-Backbone interact. energy: -0.606
local terms energy: -385.635238
where:
bonds (distance) C4'-P energy: -65.249
bonds (distance) P-C4' energy: -67.409
flat angles C4'-P-C4' energy: -82.995
flat angles P-C4'-P energy: -58.984
tors. eta vs tors. theta energy: -110.998
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1225.628380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.628380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.227571 (E_RNA)
where:
Base-Base interactions energy: -860.993
where: short stacking energy: -357.034
Base-Backbone interact. energy: 1.053
local terms energy: -368.288105
where:
bonds (distance) C4'-P energy: -67.672
bonds (distance) P-C4' energy: -72.558
flat angles C4'-P-C4' energy: -80.361
flat angles P-C4'-P energy: -50.178
tors. eta vs tors. theta energy: -97.519
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: 3, replica: 7
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1194.400189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.400189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.199365 (E_RNA)
where:
Base-Base interactions energy: -838.760
where: short stacking energy: -365.288
Base-Backbone interact. energy: -0.155
local terms energy: -358.284764
where:
bonds (distance) C4'-P energy: -71.306
bonds (distance) P-C4' energy: -56.692
flat angles C4'-P-C4' energy: -76.777
flat angles P-C4'-P energy: -52.388
tors. eta vs tors. theta energy: -101.121
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: 4, replica: 1
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1183.083103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.083103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.987047 (E_RNA)
where:
Base-Base interactions energy: -841.555
where: short stacking energy: -346.308
Base-Backbone interact. energy: 0.147
local terms energy: -343.578997
where:
bonds (distance) C4'-P energy: -62.990
bonds (distance) P-C4' energy: -64.507
flat angles C4'-P-C4' energy: -68.163
flat angles P-C4'-P energy: -47.432
tors. eta vs tors. theta energy: -100.487
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -1180.575074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.575074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.656207 (E_RNA)
where:
Base-Base interactions energy: -841.928
where: short stacking energy: -337.100
Base-Backbone interact. energy: -1.275
local terms energy: -340.452260
where:
bonds (distance) C4'-P energy: -63.956
bonds (distance) P-C4' energy: -59.449
flat angles C4'-P-C4' energy: -70.096
flat angles P-C4'-P energy: -50.907
tors. eta vs tors. theta energy: -96.044
Dist. restrs. and SS energy: 3.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -1140.975887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.975887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.034020 (E_RNA)
where:
Base-Base interactions energy: -819.719
where: short stacking energy: -334.424
Base-Backbone interact. energy: -0.144
local terms energy: -324.170303
where:
bonds (distance) C4'-P energy: -53.887
bonds (distance) P-C4' energy: -57.072
flat angles C4'-P-C4' energy: -62.521
flat angles P-C4'-P energy: -50.629
tors. eta vs tors. theta energy: -100.062
Dist. restrs. and SS energy: 3.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -1110.554094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.554094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.305119 (E_RNA)
where:
Base-Base interactions energy: -797.594
where: short stacking energy: -330.754
Base-Backbone interact. energy: -0.566
local terms energy: -316.145036
where:
bonds (distance) C4'-P energy: -54.019
bonds (distance) P-C4' energy: -53.970
flat angles C4'-P-C4' energy: -66.607
flat angles P-C4'-P energy: -46.863
tors. eta vs tors. theta energy: -94.686
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -1100.060255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.060255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.000986 (E_RNA)
where:
Base-Base interactions energy: -808.060
where: short stacking energy: -331.106
Base-Backbone interact. energy: 0.170
local terms energy: -294.110502
where:
bonds (distance) C4'-P energy: -46.951
bonds (distance) P-C4' energy: -58.391
flat angles C4'-P-C4' energy: -64.630
flat angles P-C4'-P energy: -35.149
tors. eta vs tors. theta energy: -88.990
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: 9, replica: 8
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -1040.529232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.529232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.372346 (E_RNA)
where:
Base-Base interactions energy: -761.096
where: short stacking energy: -308.518
Base-Backbone interact. energy: -0.430
local terms energy: -288.846467
where:
bonds (distance) C4'-P energy: -43.150
bonds (distance) P-C4' energy: -51.392
flat angles C4'-P-C4' energy: -70.662
flat angles P-C4'-P energy: -43.430
tors. eta vs tors. theta energy: -80.213
Dist. restrs. and SS energy: 9.843 (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: 10
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -965.086617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.086617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.146355 (E_RNA)
where:
Base-Base interactions energy: -708.691
where: short stacking energy: -278.232
Base-Backbone interact. energy: 5.377
local terms energy: -267.832702
where:
bonds (distance) C4'-P energy: -42.849
bonds (distance) P-C4' energy: -53.356
flat angles C4'-P-C4' energy: -62.739
flat angles P-C4'-P energy: -45.061
tors. eta vs tors. theta energy: -63.829
Dist. restrs. and SS energy: 6.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1297.918329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.918329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.677875 (E_RNA)
where:
Base-Base interactions energy: -924.808
where: short stacking energy: -383.692
Base-Backbone interact. energy: -0.641
local terms energy: -374.229614
where:
bonds (distance) C4'-P energy: -67.998
bonds (distance) P-C4' energy: -71.151
flat angles C4'-P-C4' energy: -72.976
flat angles P-C4'-P energy: -56.280
tors. eta vs tors. theta energy: -105.824
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: 2, replica: 7
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1240.930379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.930379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.125753 (E_RNA)
where:
Base-Base interactions energy: -873.463
where: short stacking energy: -364.640
Base-Backbone interact. energy: 0.369
local terms energy: -371.031113
where:
bonds (distance) C4'-P energy: -66.256
bonds (distance) P-C4' energy: -61.899
flat angles C4'-P-C4' energy: -78.942
flat angles P-C4'-P energy: -55.169
tors. eta vs tors. theta energy: -108.765
Dist. restrs. and SS energy: 3.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1226.779283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.779283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.080667 (E_RNA)
where:
Base-Base interactions energy: -850.976
where: short stacking energy: -365.728
Base-Backbone interact. energy: -0.240
local terms energy: -377.864918
where:
bonds (distance) C4'-P energy: -61.892
bonds (distance) P-C4' energy: -74.410
flat angles C4'-P-C4' energy: -81.674
flat angles P-C4'-P energy: -54.629
tors. eta vs tors. theta energy: -105.259
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1213.594635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.594635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.375981 (E_RNA)
where:
Base-Base interactions energy: -840.652
where: short stacking energy: -345.045
Base-Backbone interact. energy: -1.016
local terms energy: -374.707546
where:
bonds (distance) C4'-P energy: -65.429
bonds (distance) P-C4' energy: -73.662
flat angles C4'-P-C4' energy: -69.626
flat angles P-C4'-P energy: -59.218
tors. eta vs tors. theta energy: -106.772
Dist. restrs. and SS energy: 2.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -1186.259734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.259734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.182448 (E_RNA)
where:
Base-Base interactions energy: -834.878
where: short stacking energy: -341.114
Base-Backbone interact. energy: -0.911
local terms energy: -352.393489
where:
bonds (distance) C4'-P energy: -62.558
bonds (distance) P-C4' energy: -68.559
flat angles C4'-P-C4' energy: -75.072
flat angles P-C4'-P energy: -49.283
tors. eta vs tors. theta energy: -96.922
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -1155.510424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.510424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.647455 (E_RNA)
where:
Base-Base interactions energy: -800.967
where: short stacking energy: -320.113
Base-Backbone interact. energy: -1.402
local terms energy: -356.278590
where:
bonds (distance) C4'-P energy: -68.972
bonds (distance) P-C4' energy: -68.717
flat angles C4'-P-C4' energy: -74.148
flat angles P-C4'-P energy: -54.183
tors. eta vs tors. theta energy: -90.258
Dist. restrs. and SS energy: 3.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -1117.779903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.779903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.924225 (E_RNA)
where:
Base-Base interactions energy: -801.846
where: short stacking energy: -328.615
Base-Backbone interact. energy: -0.462
local terms energy: -319.054685
where:
bonds (distance) C4'-P energy: -46.779
bonds (distance) P-C4' energy: -54.139
flat angles C4'-P-C4' energy: -78.748
flat angles P-C4'-P energy: -48.510
tors. eta vs tors. theta energy: -90.878
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -1097.604023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.604023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.391183 (E_RNA)
where:
Base-Base interactions energy: -805.448
where: short stacking energy: -322.136
Base-Backbone interact. energy: -1.257
local terms energy: -293.686229
where:
bonds (distance) C4'-P energy: -44.640
bonds (distance) P-C4' energy: -64.011
flat angles C4'-P-C4' energy: -58.176
flat angles P-C4'-P energy: -38.618
tors. eta vs tors. theta energy: -88.240
Dist. restrs. and SS energy: 2.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -1056.532602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.532602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.897430 (E_RNA)
where:
Base-Base interactions energy: -747.185
where: short stacking energy: -304.116
Base-Backbone interact. energy: -2.553
local terms energy: -311.158731
where:
bonds (distance) C4'-P energy: -49.488
bonds (distance) P-C4' energy: -68.762
flat angles C4'-P-C4' energy: -70.983
flat angles P-C4'-P energy: -38.824
tors. eta vs tors. theta energy: -83.101
Dist. restrs. and SS energy: 4.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -948.136215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.136215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.546376 (E_RNA)
where:
Base-Base interactions energy: -691.628
where: short stacking energy: -263.601
Base-Backbone interact. energy: 0.780
local terms energy: -264.698555
where:
bonds (distance) C4'-P energy: -60.558
bonds (distance) P-C4' energy: -50.651
flat angles C4'-P-C4' energy: -61.984
flat angles P-C4'-P energy: -31.323
tors. eta vs tors. theta energy: -60.181
Dist. restrs. and SS energy: 7.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1304.769218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.769218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.469708 (E_RNA)
where:
Base-Base interactions energy: -926.933
where: short stacking energy: -371.179
Base-Backbone interact. energy: -2.127
local terms energy: -377.409502
where:
bonds (distance) C4'-P energy: -71.612
bonds (distance) P-C4' energy: -68.886
flat angles C4'-P-C4' energy: -76.245
flat angles P-C4'-P energy: -55.590
tors. eta vs tors. theta energy: -105.077
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: 2, replica: 7
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1254.632978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.632978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.132535 (E_RNA)
where:
Base-Base interactions energy: -893.762
where: short stacking energy: -368.999
Base-Backbone interact. energy: -1.450
local terms energy: -361.921020
where:
bonds (distance) C4'-P energy: -67.989
bonds (distance) P-C4' energy: -56.482
flat angles C4'-P-C4' energy: -69.336
flat angles P-C4'-P energy: -54.409
tors. eta vs tors. theta energy: -113.705
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1237.316861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.316861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.911936 (E_RNA)
where:
Base-Base interactions energy: -888.983
where: short stacking energy: -361.313
Base-Backbone interact. energy: -1.765
local terms energy: -348.163643
where:
bonds (distance) C4'-P energy: -53.377
bonds (distance) P-C4' energy: -70.613
flat angles C4'-P-C4' energy: -69.558
flat angles P-C4'-P energy: -47.169
tors. eta vs tors. theta energy: -107.446
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1185.773379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.773379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.355608 (E_RNA)
where:
Base-Base interactions energy: -838.794
where: short stacking energy: -354.394
Base-Backbone interact. energy: -0.210
local terms energy: -348.351093
where:
bonds (distance) C4'-P energy: -56.484
bonds (distance) P-C4' energy: -73.343
flat angles C4'-P-C4' energy: -75.014
flat angles P-C4'-P energy: -45.699
tors. eta vs tors. theta energy: -97.812
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -1184.646214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.646214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.538422 (E_RNA)
where:
Base-Base interactions energy: -848.286
where: short stacking energy: -326.214
Base-Backbone interact. energy: -0.923
local terms energy: -337.328854
where:
bonds (distance) C4'-P energy: -58.776
bonds (distance) P-C4' energy: -59.182
flat angles C4'-P-C4' energy: -69.949
flat angles P-C4'-P energy: -53.990
tors. eta vs tors. theta energy: -95.433
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: 6, replica: 6
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -1156.783928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.783928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.544497 (E_RNA)
where:
Base-Base interactions energy: -825.466
where: short stacking energy: -336.163
Base-Backbone interact. energy: -1.989
local terms energy: -331.088984
where:
bonds (distance) C4'-P energy: -66.677
bonds (distance) P-C4' energy: -53.877
flat angles C4'-P-C4' energy: -72.839
flat angles P-C4'-P energy: -47.804
tors. eta vs tors. theta energy: -89.892
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -1138.233770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.233770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.201748 (E_RNA)
where:
Base-Base interactions energy: -791.814
where: short stacking energy: -332.531
Base-Backbone interact. energy: -0.447
local terms energy: -347.939996
where:
bonds (distance) C4'-P energy: -63.824
bonds (distance) P-C4' energy: -55.229
flat angles C4'-P-C4' energy: -68.310
flat angles P-C4'-P energy: -57.462
tors. eta vs tors. theta energy: -103.116
Dist. restrs. and SS energy: 1.968 (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: 5
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -1110.214956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.214956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.368314 (E_RNA)
where:
Base-Base interactions energy: -792.953
where: short stacking energy: -322.383
Base-Backbone interact. energy: -1.468
local terms energy: -317.947865
where:
bonds (distance) C4'-P energy: -52.317
bonds (distance) P-C4' energy: -51.320
flat angles C4'-P-C4' energy: -76.711
flat angles P-C4'-P energy: -47.600
tors. eta vs tors. theta energy: -90.000
Dist. restrs. and SS energy: 2.153 (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: 8
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -1019.745038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.745038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.626216 (E_RNA)
where:
Base-Base interactions energy: -724.570
where: short stacking energy: -292.041
Base-Backbone interact. energy: 3.535
local terms energy: -307.591372
where:
bonds (distance) C4'-P energy: -63.412
bonds (distance) P-C4' energy: -49.250
flat angles C4'-P-C4' energy: -60.738
flat angles P-C4'-P energy: -50.864
tors. eta vs tors. theta energy: -83.327
Dist. restrs. and SS energy: 8.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -943.370070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.370070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.203970 (E_RNA)
where:
Base-Base interactions energy: -653.386
where: short stacking energy: -258.055
Base-Backbone interact. energy: -0.704
local terms energy: -296.114027
where:
bonds (distance) C4'-P energy: -61.786
bonds (distance) P-C4' energy: -49.845
flat angles C4'-P-C4' energy: -71.077
flat angles P-C4'-P energy: -46.517
tors. eta vs tors. theta energy: -66.889
Dist. restrs. and SS energy: 6.834 (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: 177
Temperature: 0.900000
Total energy: -1300.325147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.325147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.104935 (E_RNA)
where:
Base-Base interactions energy: -915.394
where: short stacking energy: -371.676
Base-Backbone interact. energy: -1.428
local terms energy: -385.282515
where:
bonds (distance) C4'-P energy: -61.204
bonds (distance) P-C4' energy: -76.018
flat angles C4'-P-C4' energy: -75.293
flat angles P-C4'-P energy: -64.416
tors. eta vs tors. theta energy: -108.352
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: 2, replica: 7
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1258.399972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.399972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.324588 (E_RNA)
where:
Base-Base interactions energy: -886.713
where: short stacking energy: -371.513
Base-Backbone interact. energy: -0.541
local terms energy: -373.071280
where:
bonds (distance) C4'-P energy: -70.818
bonds (distance) P-C4' energy: -70.440
flat angles C4'-P-C4' energy: -72.565
flat angles P-C4'-P energy: -48.216
tors. eta vs tors. theta energy: -111.031
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: 3, replica: 1
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1221.113953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.113953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.197546 (E_RNA)
where:
Base-Base interactions energy: -864.997
where: short stacking energy: -350.262
Base-Backbone interact. energy: -2.563
local terms energy: -355.636986
where:
bonds (distance) C4'-P energy: -52.408
bonds (distance) P-C4' energy: -66.829
flat angles C4'-P-C4' energy: -80.120
flat angles P-C4'-P energy: -58.005
tors. eta vs tors. theta energy: -98.275
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -1204.819338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.819338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.206879 (E_RNA)
where:
Base-Base interactions energy: -849.659
where: short stacking energy: -355.822
Base-Backbone interact. energy: -1.183
local terms energy: -355.365478
where:
bonds (distance) C4'-P energy: -57.074
bonds (distance) P-C4' energy: -61.903
flat angles C4'-P-C4' energy: -78.778
flat angles P-C4'-P energy: -49.307
tors. eta vs tors. theta energy: -108.303
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: 5, replica: 3
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -1155.176964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.176964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.322908 (E_RNA)
where:
Base-Base interactions energy: -827.052
where: short stacking energy: -335.204
Base-Backbone interact. energy: -0.622
local terms energy: -330.649222
where:
bonds (distance) C4'-P energy: -55.724
bonds (distance) P-C4' energy: -66.502
flat angles C4'-P-C4' energy: -62.203
flat angles P-C4'-P energy: -44.312
tors. eta vs tors. theta energy: -101.908
Dist. restrs. and SS energy: 3.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -1169.690875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.690875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.835183 (E_RNA)
where:
Base-Base interactions energy: -831.526
where: short stacking energy: -322.750
Base-Backbone interact. energy: 0.921
local terms energy: -341.229379
where:
bonds (distance) C4'-P energy: -61.679
bonds (distance) P-C4' energy: -67.730
flat angles C4'-P-C4' energy: -68.017
flat angles P-C4'-P energy: -48.057
tors. eta vs tors. theta energy: -95.747
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -1130.377503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.377503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.613092 (E_RNA)
where:
Base-Base interactions energy: -809.229
where: short stacking energy: -318.144
Base-Backbone interact. energy: 4.759
local terms energy: -329.167127
where:
bonds (distance) C4'-P energy: -61.640
bonds (distance) P-C4' energy: -57.104
flat angles C4'-P-C4' energy: -70.442
flat angles P-C4'-P energy: -47.968
tors. eta vs tors. theta energy: -92.013
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -1090.961175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.961175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.725105 (E_RNA)
where:
Base-Base interactions energy: -779.570
where: short stacking energy: -304.091
Base-Backbone interact. energy: 1.561
local terms energy: -315.715941
where:
bonds (distance) C4'-P energy: -46.292
bonds (distance) P-C4' energy: -68.679
flat angles C4'-P-C4' energy: -69.930
flat angles P-C4'-P energy: -42.317
tors. eta vs tors. theta energy: -88.498
Dist. restrs. and SS energy: 2.764 (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: 8
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -1058.690219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.690219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.653560 (E_RNA)
where:
Base-Base interactions energy: -749.991
where: short stacking energy: -292.391
Base-Backbone interact. energy: 0.192
local terms energy: -311.854110
where:
bonds (distance) C4'-P energy: -49.629
bonds (distance) P-C4' energy: -53.602
flat angles C4'-P-C4' energy: -67.408
flat angles P-C4'-P energy: -48.288
tors. eta vs tors. theta energy: -92.927
Dist. restrs. and SS energy: 2.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -947.449432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.449432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.993676 (E_RNA)
where:
Base-Base interactions energy: -670.283
where: short stacking energy: -269.549
Base-Backbone interact. energy: 0.223
local terms energy: -283.933667
where:
bonds (distance) C4'-P energy: -41.744
bonds (distance) P-C4' energy: -65.020
flat angles C4'-P-C4' energy: -67.192
flat angles P-C4'-P energy: -34.096
tors. eta vs tors. theta energy: -75.882
Dist. restrs. and SS energy: 6.544 (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: 9
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1295.656046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.656046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.287142 (E_RNA)
where:
Base-Base interactions energy: -921.467
where: short stacking energy: -378.250
Base-Backbone interact. energy: -0.033
local terms energy: -375.786652
where:
bonds (distance) C4'-P energy: -65.766
bonds (distance) P-C4' energy: -61.756
flat angles C4'-P-C4' energy: -80.290
flat angles P-C4'-P energy: -59.479
tors. eta vs tors. theta energy: -108.496
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1253.362422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.362422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.779598 (E_RNA)
where:
Base-Base interactions energy: -882.738
where: short stacking energy: -367.086
Base-Backbone interact. energy: -0.208
local terms energy: -371.832728
where:
bonds (distance) C4'-P energy: -66.524
bonds (distance) P-C4' energy: -65.479
flat angles C4'-P-C4' energy: -82.584
flat angles P-C4'-P energy: -54.257
tors. eta vs tors. theta energy: -102.989
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: 3, replica: 1
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -1221.534912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.534912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.177287 (E_RNA)
where:
Base-Base interactions energy: -854.228
where: short stacking energy: -342.975
Base-Backbone interact. energy: -1.439
local terms energy: -368.510446
where:
bonds (distance) C4'-P energy: -66.503
bonds (distance) P-C4' energy: -63.649
flat angles C4'-P-C4' energy: -78.769
flat angles P-C4'-P energy: -53.735
tors. eta vs tors. theta energy: -105.854
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: 4, replica: 2
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1182.257314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.257314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.827164 (E_RNA)
where:
Base-Base interactions energy: -833.430
where: short stacking energy: -324.804
Base-Backbone interact. energy: 6.008
local terms energy: -357.405166
where:
bonds (distance) C4'-P energy: -62.403
bonds (distance) P-C4' energy: -65.947
flat angles C4'-P-C4' energy: -75.056
flat angles P-C4'-P energy: -53.653
tors. eta vs tors. theta energy: -100.346
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: 5, replica: 3
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -1163.843214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.843214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.773947 (E_RNA)
where:
Base-Base interactions energy: -830.917
where: short stacking energy: -341.896
Base-Backbone interact. energy: -0.078
local terms energy: -334.778783
where:
bonds (distance) C4'-P energy: -51.874
bonds (distance) P-C4' energy: -70.038
flat angles C4'-P-C4' energy: -71.076
flat angles P-C4'-P energy: -44.611
tors. eta vs tors. theta energy: -97.180
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -1137.778784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.778784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.427394 (E_RNA)
where:
Base-Base interactions energy: -803.857
where: short stacking energy: -329.383
Base-Backbone interact. energy: -0.559
local terms energy: -336.010685
where:
bonds (distance) C4'-P energy: -59.195
bonds (distance) P-C4' energy: -66.103
flat angles C4'-P-C4' energy: -71.716
flat angles P-C4'-P energy: -44.001
tors. eta vs tors. theta energy: -94.996
Dist. restrs. and SS energy: 2.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -1142.570419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.570419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.148560 (E_RNA)
where:
Base-Base interactions energy: -822.115
where: short stacking energy: -333.785
Base-Backbone interact. energy: -0.954
local terms energy: -321.424679
where:
bonds (distance) C4'-P energy: -44.206
bonds (distance) P-C4' energy: -56.863
flat angles C4'-P-C4' energy: -80.279
flat angles P-C4'-P energy: -44.932
tors. eta vs tors. theta energy: -95.145
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -1093.205979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.205979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.674182 (E_RNA)
where:
Base-Base interactions energy: -783.793
where: short stacking energy: -313.269
Base-Backbone interact. energy: -0.469
local terms energy: -311.412036
where:
bonds (distance) C4'-P energy: -62.194
bonds (distance) P-C4' energy: -49.766
flat angles C4'-P-C4' energy: -64.784
flat angles P-C4'-P energy: -41.495
tors. eta vs tors. theta energy: -93.173
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: 9, replica: 8
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -1061.072714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.072714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.069787 (E_RNA)
where:
Base-Base interactions energy: -763.987
where: short stacking energy: -312.458
Base-Backbone interact. energy: -0.849
local terms energy: -299.234413
where:
bonds (distance) C4'-P energy: -42.959
bonds (distance) P-C4' energy: -57.163
flat angles C4'-P-C4' energy: -60.293
flat angles P-C4'-P energy: -46.470
tors. eta vs tors. theta energy: -92.350
Dist. restrs. and SS energy: 2.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -971.063420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.063420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.637044 (E_RNA)
where:
Base-Base interactions energy: -675.270
where: short stacking energy: -263.038
Base-Backbone interact. energy: -2.034
local terms energy: -297.333231
where:
bonds (distance) C4'-P energy: -55.946
bonds (distance) P-C4' energy: -54.359
flat angles C4'-P-C4' energy: -69.084
flat angles P-C4'-P energy: -41.458
tors. eta vs tors. theta energy: -76.486
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. 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: -1302.536915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.536915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.091028 (E_RNA)
where:
Base-Base interactions energy: -921.006
where: short stacking energy: -391.201
Base-Backbone interact. energy: -2.691
local terms energy: -380.394394
where:
bonds (distance) C4'-P energy: -61.326
bonds (distance) P-C4' energy: -75.099
flat angles C4'-P-C4' energy: -77.841
flat angles P-C4'-P energy: -56.439
tors. eta vs tors. theta energy: -109.690
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1242.447809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.447809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.128428 (E_RNA)
where:
Base-Base interactions energy: -881.581
where: short stacking energy: -369.166
Base-Backbone interact. energy: -0.955
local terms energy: -360.592973
where:
bonds (distance) C4'-P energy: -58.606
bonds (distance) P-C4' energy: -66.664
flat angles C4'-P-C4' energy: -71.669
flat angles P-C4'-P energy: -54.851
tors. eta vs tors. theta energy: -108.803
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -1216.064015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.064015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.092510 (E_RNA)
where:
Base-Base interactions energy: -859.431
where: short stacking energy: -352.804
Base-Backbone interact. energy: -0.400
local terms energy: -358.261847
where:
bonds (distance) C4'-P energy: -59.173
bonds (distance) P-C4' energy: -67.851
flat angles C4'-P-C4' energy: -77.387
flat angles P-C4'-P energy: -52.476
tors. eta vs tors. theta energy: -101.375
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: 4, replica: 3
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1190.010559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.010559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.879793 (E_RNA)
where:
Base-Base interactions energy: -820.981
where: short stacking energy: -337.696
Base-Backbone interact. energy: -1.449
local terms energy: -369.449476
where:
bonds (distance) C4'-P energy: -65.112
bonds (distance) P-C4' energy: -68.048
flat angles C4'-P-C4' energy: -80.649
flat angles P-C4'-P energy: -50.838
tors. eta vs tors. theta energy: -104.802
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -1170.301526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.301526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.424219 (E_RNA)
where:
Base-Base interactions energy: -827.370
where: short stacking energy: -346.512
Base-Backbone interact. energy: 4.792
local terms energy: -349.846499
where:
bonds (distance) C4'-P energy: -59.017
bonds (distance) P-C4' energy: -63.674
flat angles C4'-P-C4' energy: -79.027
flat angles P-C4'-P energy: -50.021
tors. eta vs tors. theta energy: -98.107
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -1157.630702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.630702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.653118 (E_RNA)
where:
Base-Base interactions energy: -807.420
where: short stacking energy: -326.348
Base-Backbone interact. energy: -0.247
local terms energy: -351.986460
where:
bonds (distance) C4'-P energy: -59.821
bonds (distance) P-C4' energy: -68.003
flat angles C4'-P-C4' energy: -74.504
flat angles P-C4'-P energy: -50.801
tors. eta vs tors. theta energy: -98.858
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -1106.709152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.709152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.593102 (E_RNA)
where:
Base-Base interactions energy: -786.868
where: short stacking energy: -319.188
Base-Backbone interact. energy: -1.203
local terms energy: -323.522167
where:
bonds (distance) C4'-P energy: -58.773
bonds (distance) P-C4' energy: -57.139
flat angles C4'-P-C4' energy: -73.473
flat angles P-C4'-P energy: -47.521
tors. eta vs tors. theta energy: -86.616
Dist. restrs. and SS energy: 4.884 (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: 179
Temperature: 1.250000
Total energy: -1095.660534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.660534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.456524 (E_RNA)
where:
Base-Base interactions energy: -776.054
where: short stacking energy: -304.542
Base-Backbone interact. energy: -0.493
local terms energy: -321.909448
where:
bonds (distance) C4'-P energy: -59.590
bonds (distance) P-C4' energy: -69.889
flat angles C4'-P-C4' energy: -56.563
flat angles P-C4'-P energy: -42.566
tors. eta vs tors. theta energy: -93.302
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -1065.079072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.079072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.383289 (E_RNA)
where:
Base-Base interactions energy: -742.909
where: short stacking energy: -301.521
Base-Backbone interact. energy: -1.206
local terms energy: -325.268185
where:
bonds (distance) C4'-P energy: -55.482
bonds (distance) P-C4' energy: -66.529
flat angles C4'-P-C4' energy: -73.788
flat angles P-C4'-P energy: -37.233
tors. eta vs tors. theta energy: -92.237
Dist. restrs. and SS energy: 4.304 (S_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: 179
Temperature: 1.350000
Total energy: -975.282428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.282428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.183286 (E_RNA)
where:
Base-Base interactions energy: -708.976
where: short stacking energy: -270.222
Base-Backbone interact. energy: -0.420
local terms energy: -272.786964
where:
bonds (distance) C4'-P energy: -58.095
bonds (distance) P-C4' energy: -43.466
flat angles C4'-P-C4' energy: -62.460
flat angles P-C4'-P energy: -34.554
tors. eta vs tors. theta energy: -74.213
Dist. restrs. and SS energy: 6.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1269.705601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.705601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.327021 (E_RNA)
where:
Base-Base interactions energy: -885.002
where: short stacking energy: -362.969
Base-Backbone interact. energy: -2.105
local terms energy: -384.220562
where:
bonds (distance) C4'-P energy: -68.456
bonds (distance) P-C4' energy: -69.660
flat angles C4'-P-C4' energy: -80.269
flat angles P-C4'-P energy: -60.977
tors. eta vs tors. theta energy: -104.859
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1272.579214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.579214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.967951 (E_RNA)
where:
Base-Base interactions energy: -892.638
where: short stacking energy: -371.034
Base-Backbone interact. energy: -1.141
local terms energy: -380.188452
where:
bonds (distance) C4'-P energy: -66.511
bonds (distance) P-C4' energy: -71.761
flat angles C4'-P-C4' energy: -81.758
flat angles P-C4'-P energy: -56.628
tors. eta vs tors. theta energy: -103.530
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1225.771723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.771723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.687808 (E_RNA)
where:
Base-Base interactions energy: -863.259
where: short stacking energy: -351.810
Base-Backbone interact. energy: 2.856
local terms energy: -368.285126
where:
bonds (distance) C4'-P energy: -70.652
bonds (distance) P-C4' energy: -76.556
flat angles C4'-P-C4' energy: -73.420
flat angles P-C4'-P energy: -45.374
tors. eta vs tors. theta energy: -102.284
Dist. restrs. and SS energy: 2.916 (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: 1
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1196.637927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.637927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.468153 (E_RNA)
where:
Base-Base interactions energy: -863.254
where: short stacking energy: -353.397
Base-Backbone interact. energy: -1.000
local terms energy: -334.214547
where:
bonds (distance) C4'-P energy: -57.221
bonds (distance) P-C4' energy: -59.197
flat angles C4'-P-C4' energy: -67.009
flat angles P-C4'-P energy: -51.174
tors. eta vs tors. theta energy: -99.613
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -1187.251098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.251098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.106891 (E_RNA)
where:
Base-Base interactions energy: -846.266
where: short stacking energy: -354.563
Base-Backbone interact. energy: -0.979
local terms energy: -341.861377
where:
bonds (distance) C4'-P energy: -65.387
bonds (distance) P-C4' energy: -51.372
flat angles C4'-P-C4' energy: -73.378
flat angles P-C4'-P energy: -47.783
tors. eta vs tors. theta energy: -103.942
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -1140.021413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.021413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.026068 (E_RNA)
where:
Base-Base interactions energy: -840.019
where: short stacking energy: -337.400
Base-Backbone interact. energy: -0.677
local terms energy: -303.329641
where:
bonds (distance) C4'-P energy: -46.716
bonds (distance) P-C4' energy: -52.215
flat angles C4'-P-C4' energy: -55.404
flat angles P-C4'-P energy: -45.300
tors. eta vs tors. theta energy: -103.695
Dist. restrs. and SS energy: 4.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -1121.607970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.607970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.721132 (E_RNA)
where:
Base-Base interactions energy: -796.669
where: short stacking energy: -336.357
Base-Backbone interact. energy: -0.788
local terms energy: -326.264210
where:
bonds (distance) C4'-P energy: -66.601
bonds (distance) P-C4' energy: -55.050
flat angles C4'-P-C4' energy: -62.025
flat angles P-C4'-P energy: -45.416
tors. eta vs tors. theta energy: -97.171
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -1099.418270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.418270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.468725 (E_RNA)
where:
Base-Base interactions energy: -781.944
where: short stacking energy: -327.128
Base-Backbone interact. energy: 0.053
local terms energy: -319.577358
where:
bonds (distance) C4'-P energy: -56.223
bonds (distance) P-C4' energy: -59.686
flat angles C4'-P-C4' energy: -65.313
flat angles P-C4'-P energy: -44.421
tors. eta vs tors. theta energy: -93.935
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: 9, replica: 8
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -1027.428417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.428417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.435507 (E_RNA)
where:
Base-Base interactions energy: -749.528
where: short stacking energy: -293.144
Base-Backbone interact. energy: 0.679
local terms energy: -280.585794
where:
bonds (distance) C4'-P energy: -41.458
bonds (distance) P-C4' energy: -54.486
flat angles C4'-P-C4' energy: -63.463
flat angles P-C4'-P energy: -43.694
tors. eta vs tors. theta energy: -77.485
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: 10, replica: 10
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -1012.644117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.644117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.395096 (E_RNA)
where:
Base-Base interactions energy: -741.565
where: short stacking energy: -307.526
Base-Backbone interact. energy: 2.570
local terms energy: -277.400666
where:
bonds (distance) C4'-P energy: -52.787
bonds (distance) P-C4' energy: -53.099
flat angles C4'-P-C4' energy: -58.782
flat angles P-C4'-P energy: -30.931
tors. eta vs tors. theta energy: -81.800
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1271.325527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.325527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.648965 (E_RNA)
where:
Base-Base interactions energy: -897.507
where: short stacking energy: -362.405
Base-Backbone interact. energy: -1.490
local terms energy: -374.651435
where:
bonds (distance) C4'-P energy: -58.996
bonds (distance) P-C4' energy: -75.629
flat angles C4'-P-C4' energy: -72.766
flat angles P-C4'-P energy: -60.899
tors. eta vs tors. theta energy: -106.361
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1274.294515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.294515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.536114 (E_RNA)
where:
Base-Base interactions energy: -912.488
where: short stacking energy: -371.210
Base-Backbone interact. energy: -1.420
local terms energy: -361.627503
where:
bonds (distance) C4'-P energy: -63.030
bonds (distance) P-C4' energy: -67.458
flat angles C4'-P-C4' energy: -70.047
flat angles P-C4'-P energy: -49.468
tors. eta vs tors. theta energy: -111.624
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1244.618581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.618581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.057466 (E_RNA)
where:
Base-Base interactions energy: -864.649
where: short stacking energy: -367.827
Base-Backbone interact. energy: -1.275
local terms energy: -381.133258
where:
bonds (distance) C4'-P energy: -67.193
bonds (distance) P-C4' energy: -63.998
flat angles C4'-P-C4' energy: -80.996
flat angles P-C4'-P energy: -55.704
tors. eta vs tors. theta energy: -113.243
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: 4, replica: 1
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1228.363516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.363516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.238358 (E_RNA)
where:
Base-Base interactions energy: -884.706
where: short stacking energy: -347.527
Base-Backbone interact. energy: -0.261
local terms energy: -346.271183
where:
bonds (distance) C4'-P energy: -64.930
bonds (distance) P-C4' energy: -59.171
flat angles C4'-P-C4' energy: -68.807
flat angles P-C4'-P energy: -52.957
tors. eta vs tors. theta energy: -100.407
Dist. restrs. and SS energy: 2.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -1166.312304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.312304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.043585 (E_RNA)
where:
Base-Base interactions energy: -836.462
where: short stacking energy: -340.771
Base-Backbone interact. energy: 2.087
local terms energy: -333.668278
where:
bonds (distance) C4'-P energy: -53.210
bonds (distance) P-C4' energy: -68.137
flat angles C4'-P-C4' energy: -71.582
flat angles P-C4'-P energy: -46.072
tors. eta vs tors. theta energy: -94.667
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: 6, replica: 5
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -1173.675000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.675000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.609895 (E_RNA)
where:
Base-Base interactions energy: -854.426
where: short stacking energy: -357.681
Base-Backbone interact. energy: -0.477
local terms energy: -320.706828
where:
bonds (distance) C4'-P energy: -52.559
bonds (distance) P-C4' energy: -57.150
flat angles C4'-P-C4' energy: -66.893
flat angles P-C4'-P energy: -47.882
tors. eta vs tors. theta energy: -96.224
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -1089.646922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.646922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.509807 (E_RNA)
where:
Base-Base interactions energy: -771.913
where: short stacking energy: -328.060
Base-Backbone interact. energy: -0.366
local terms energy: -319.230203
where:
bonds (distance) C4'-P energy: -60.673
bonds (distance) P-C4' energy: -62.438
flat angles C4'-P-C4' energy: -61.210
flat angles P-C4'-P energy: -40.378
tors. eta vs tors. theta energy: -94.531
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -1109.266105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.266105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.038297 (E_RNA)
where:
Base-Base interactions energy: -781.426
where: short stacking energy: -312.712
Base-Backbone interact. energy: 1.592
local terms energy: -333.257323
where:
bonds (distance) C4'-P energy: -67.626
bonds (distance) P-C4' energy: -53.570
flat angles C4'-P-C4' energy: -69.489
flat angles P-C4'-P energy: -45.487
tors. eta vs tors. theta energy: -97.085
Dist. restrs. and SS energy: 3.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -1060.283638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.283638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.653140 (E_RNA)
where:
Base-Base interactions energy: -771.139
where: short stacking energy: -296.435
Base-Backbone interact. energy: -1.158
local terms energy: -293.355710
where:
bonds (distance) C4'-P energy: -56.088
bonds (distance) P-C4' energy: -53.076
flat angles C4'-P-C4' energy: -62.090
flat angles P-C4'-P energy: -38.612
tors. eta vs tors. theta energy: -83.491
Dist. restrs. and SS energy: 5.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -975.905667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.905667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.482531 (E_RNA)
where:
Base-Base interactions energy: -739.264
where: short stacking energy: -303.139
Base-Backbone interact. energy: -1.978
local terms energy: -244.240339
where:
bonds (distance) C4'-P energy: -30.377
bonds (distance) P-C4' energy: -48.971
flat angles C4'-P-C4' energy: -52.212
flat angles P-C4'-P energy: -39.391
tors. eta vs tors. theta energy: -73.290
Dist. restrs. and SS energy: 9.577 (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: 9
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1298.084197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.084197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.386785 (E_RNA)
where:
Base-Base interactions energy: -923.138
where: short stacking energy: -392.583
Base-Backbone interact. energy: 0.336
local terms energy: -376.584584
where:
bonds (distance) C4'-P energy: -64.861
bonds (distance) P-C4' energy: -70.508
flat angles C4'-P-C4' energy: -76.885
flat angles P-C4'-P energy: -53.564
tors. eta vs tors. theta energy: -110.767
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1237.491796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.491796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.488446 (E_RNA)
where:
Base-Base interactions energy: -863.930
where: short stacking energy: -356.644
Base-Backbone interact. energy: -0.886
local terms energy: -374.672482
where:
bonds (distance) C4'-P energy: -71.127
bonds (distance) P-C4' energy: -68.783
flat angles C4'-P-C4' energy: -75.170
flat angles P-C4'-P energy: -52.495
tors. eta vs tors. theta energy: -107.097
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1257.630469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.630469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.665190 (E_RNA)
where:
Base-Base interactions energy: -881.744
where: short stacking energy: -374.337
Base-Backbone interact. energy: -0.035
local terms energy: -377.885934
where:
bonds (distance) C4'-P energy: -60.532
bonds (distance) P-C4' energy: -71.557
flat angles C4'-P-C4' energy: -74.116
flat angles P-C4'-P energy: -57.588
tors. eta vs tors. theta energy: -114.094
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -1206.598024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.598024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.245141 (E_RNA)
where:
Base-Base interactions energy: -856.558
where: short stacking energy: -354.878
Base-Backbone interact. energy: -0.456
local terms energy: -352.515362
where:
bonds (distance) C4'-P energy: -62.017
bonds (distance) P-C4' energy: -58.652
flat angles C4'-P-C4' energy: -80.930
flat angles P-C4'-P energy: -54.398
tors. eta vs tors. theta energy: -96.518
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1212.204526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.204526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.443528 (E_RNA)
where:
Base-Base interactions energy: -876.677
where: short stacking energy: -368.138
Base-Backbone interact. energy: -0.339
local terms energy: -337.427650
where:
bonds (distance) C4'-P energy: -58.360
bonds (distance) P-C4' energy: -59.858
flat angles C4'-P-C4' energy: -68.242
flat angles P-C4'-P energy: -41.402
tors. eta vs tors. theta energy: -109.565
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -1117.722019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.722019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.065635 (E_RNA)
where:
Base-Base interactions energy: -781.689
where: short stacking energy: -304.890
Base-Backbone interact. energy: -0.145
local terms energy: -337.231948
where:
bonds (distance) C4'-P energy: -58.671
bonds (distance) P-C4' energy: -65.280
flat angles C4'-P-C4' energy: -73.395
flat angles P-C4'-P energy: -38.794
tors. eta vs tors. theta energy: -101.091
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -1118.024722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.024722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.470894 (E_RNA)
where:
Base-Base interactions energy: -774.867
where: short stacking energy: -321.149
Base-Backbone interact. energy: -0.554
local terms energy: -345.049973
where:
bonds (distance) C4'-P energy: -64.162
bonds (distance) P-C4' energy: -67.650
flat angles C4'-P-C4' energy: -71.948
flat angles P-C4'-P energy: -52.047
tors. eta vs tors. theta energy: -89.243
Dist. restrs. and SS energy: 2.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -1072.539223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.539223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.463665 (E_RNA)
where:
Base-Base interactions energy: -755.154
where: short stacking energy: -294.909
Base-Backbone interact. energy: -1.444
local terms energy: -317.866440
where:
bonds (distance) C4'-P energy: -64.855
bonds (distance) P-C4' energy: -61.733
flat angles C4'-P-C4' energy: -64.193
flat angles P-C4'-P energy: -42.180
tors. eta vs tors. theta energy: -84.906
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -1026.751427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.751427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.595199 (E_RNA)
where:
Base-Base interactions energy: -724.135
where: short stacking energy: -293.098
Base-Backbone interact. energy: -2.623
local terms energy: -310.837177
where:
bonds (distance) C4'-P energy: -66.429
bonds (distance) P-C4' energy: -57.231
flat angles C4'-P-C4' energy: -59.339
flat angles P-C4'-P energy: -45.261
tors. eta vs tors. theta energy: -82.577
Dist. restrs. and SS energy: 10.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -949.514936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.514936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.175868 (E_RNA)
where:
Base-Base interactions energy: -717.861
where: short stacking energy: -280.579
Base-Backbone interact. energy: 0.986
local terms energy: -235.300664
where:
bonds (distance) C4'-P energy: -44.575
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -56.306
flat angles P-C4'-P energy: -36.716
tors. eta vs tors. theta energy: -67.832
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1291.543291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.543291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.086285 (E_RNA)
where:
Base-Base interactions energy: -919.706
where: short stacking energy: -390.686
Base-Backbone interact. energy: -1.215
local terms energy: -373.165298
where:
bonds (distance) C4'-P energy: -69.561
bonds (distance) P-C4' energy: -67.564
flat angles C4'-P-C4' energy: -77.543
flat angles P-C4'-P energy: -51.352
tors. eta vs tors. theta energy: -107.144
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1279.234271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.234271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.846505 (E_RNA)
where:
Base-Base interactions energy: -898.671
where: short stacking energy: -374.226
Base-Backbone interact. energy: -2.017
local terms energy: -380.158539
where:
bonds (distance) C4'-P energy: -74.308
bonds (distance) P-C4' energy: -62.268
flat angles C4'-P-C4' energy: -74.422
flat angles P-C4'-P energy: -54.915
tors. eta vs tors. theta energy: -114.246
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -1222.113155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.113155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.900794 (E_RNA)
where:
Base-Base interactions energy: -868.959
where: short stacking energy: -356.166
Base-Backbone interact. energy: -2.590
local terms energy: -352.351972
where:
bonds (distance) C4'-P energy: -62.489
bonds (distance) P-C4' energy: -65.154
flat angles C4'-P-C4' energy: -72.104
flat angles P-C4'-P energy: -48.110
tors. eta vs tors. theta energy: -104.495
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: 4, replica: 1
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1197.790052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.790052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.970647 (E_RNA)
where:
Base-Base interactions energy: -855.432
where: short stacking energy: -355.368
Base-Backbone interact. energy: -0.930
local terms energy: -345.008843
where:
bonds (distance) C4'-P energy: -55.587
bonds (distance) P-C4' energy: -67.900
flat angles C4'-P-C4' energy: -67.971
flat angles P-C4'-P energy: -50.344
tors. eta vs tors. theta energy: -103.206
Dist. restrs. and SS energy: 2.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1176.517574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.517574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.084048 (E_RNA)
where:
Base-Base interactions energy: -847.307
where: short stacking energy: -345.800
Base-Backbone interact. energy: -0.726
local terms energy: -330.050951
where:
bonds (distance) C4'-P energy: -60.526
bonds (distance) P-C4' energy: -54.844
flat angles C4'-P-C4' energy: -71.199
flat angles P-C4'-P energy: -46.557
tors. eta vs tors. theta energy: -96.925
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -1144.830394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.830394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.434695 (E_RNA)
where:
Base-Base interactions energy: -821.709
where: short stacking energy: -330.681
Base-Backbone interact. energy: -2.046
local terms energy: -324.679490
where:
bonds (distance) C4'-P energy: -54.034
bonds (distance) P-C4' energy: -65.756
flat angles C4'-P-C4' energy: -66.194
flat angles P-C4'-P energy: -44.417
tors. eta vs tors. theta energy: -94.278
Dist. restrs. and SS energy: 3.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -1088.911735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.911735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.980148 (E_RNA)
where:
Base-Base interactions energy: -781.295
where: short stacking energy: -317.831
Base-Backbone interact. energy: -0.780
local terms energy: -308.904732
where:
bonds (distance) C4'-P energy: -59.824
bonds (distance) P-C4' energy: -47.229
flat angles C4'-P-C4' energy: -72.935
flat angles P-C4'-P energy: -40.349
tors. eta vs tors. theta energy: -88.567
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -1098.685208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.685208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.379131 (E_RNA)
where:
Base-Base interactions energy: -798.327
where: short stacking energy: -314.363
Base-Backbone interact. energy: -0.412
local terms energy: -302.639979
where:
bonds (distance) C4'-P energy: -54.830
bonds (distance) P-C4' energy: -51.801
flat angles C4'-P-C4' energy: -68.138
flat angles P-C4'-P energy: -36.729
tors. eta vs tors. theta energy: -91.142
Dist. restrs. and SS energy: 2.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -1035.673058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.673058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.055458 (E_RNA)
where:
Base-Base interactions energy: -730.812
where: short stacking energy: -299.742
Base-Backbone interact. energy: -2.122
local terms energy: -307.121438
where:
bonds (distance) C4'-P energy: -60.333
bonds (distance) P-C4' energy: -52.615
flat angles C4'-P-C4' energy: -64.509
flat angles P-C4'-P energy: -44.083
tors. eta vs tors. theta energy: -85.582
Dist. restrs. and SS energy: 4.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -970.470801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.470801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.619331 (E_RNA)
where:
Base-Base interactions energy: -734.674
where: short stacking energy: -294.303
Base-Backbone interact. energy: 12.382
local terms energy: -255.327385
where:
bonds (distance) C4'-P energy: -45.869
bonds (distance) P-C4' energy: -45.462
flat angles C4'-P-C4' energy: -50.805
flat angles P-C4'-P energy: -37.701
tors. eta vs tors. theta energy: -75.491
Dist. restrs. and SS energy: 7.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1301.184229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.184229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.210510 (E_RNA)
where:
Base-Base interactions energy: -916.292
where: short stacking energy: -382.812
Base-Backbone interact. energy: -2.256
local terms energy: -384.661579
where:
bonds (distance) C4'-P energy: -75.531
bonds (distance) P-C4' energy: -72.908
flat angles C4'-P-C4' energy: -71.290
flat angles P-C4'-P energy: -51.419
tors. eta vs tors. theta energy: -113.515
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1274.199539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.199539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.720392 (E_RNA)
where:
Base-Base interactions energy: -897.424
where: short stacking energy: -374.493
Base-Backbone interact. energy: -0.344
local terms energy: -377.952585
where:
bonds (distance) C4'-P energy: -51.359
bonds (distance) P-C4' energy: -71.517
flat angles C4'-P-C4' energy: -84.335
flat angles P-C4'-P energy: -59.270
tors. eta vs tors. theta energy: -111.472
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1226.518620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.518620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.750492 (E_RNA)
where:
Base-Base interactions energy: -869.104
where: short stacking energy: -353.237
Base-Backbone interact. energy: 1.918
local terms energy: -361.564591
where:
bonds (distance) C4'-P energy: -62.643
bonds (distance) P-C4' energy: -66.867
flat angles C4'-P-C4' energy: -82.888
flat angles P-C4'-P energy: -46.556
tors. eta vs tors. theta energy: -102.611
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -1198.911688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.911688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.647275 (E_RNA)
where:
Base-Base interactions energy: -854.458
where: short stacking energy: -353.358
Base-Backbone interact. energy: -1.784
local terms energy: -345.405144
where:
bonds (distance) C4'-P energy: -58.521
bonds (distance) P-C4' energy: -68.460
flat angles C4'-P-C4' energy: -71.171
flat angles P-C4'-P energy: -47.140
tors. eta vs tors. theta energy: -100.112
Dist. restrs. and SS energy: 2.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1168.167435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.167435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.599556 (E_RNA)
where:
Base-Base interactions energy: -831.256
where: short stacking energy: -349.751
Base-Backbone interact. energy: -0.278
local terms energy: -338.064699
where:
bonds (distance) C4'-P energy: -55.708
bonds (distance) P-C4' energy: -59.887
flat angles C4'-P-C4' energy: -72.102
flat angles P-C4'-P energy: -44.987
tors. eta vs tors. theta energy: -105.381
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -1157.454113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.454113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.379649 (E_RNA)
where:
Base-Base interactions energy: -843.370
where: short stacking energy: -341.425
Base-Backbone interact. energy: -1.071
local terms energy: -314.938181
where:
bonds (distance) C4'-P energy: -54.306
bonds (distance) P-C4' energy: -63.063
flat angles C4'-P-C4' energy: -60.531
flat angles P-C4'-P energy: -43.348
tors. eta vs tors. theta energy: -93.689
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: 7, replica: 8
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -1120.486617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.486617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.285044 (E_RNA)
where:
Base-Base interactions energy: -786.673
where: short stacking energy: -312.844
Base-Backbone interact. energy: -0.984
local terms energy: -335.628157
where:
bonds (distance) C4'-P energy: -65.350
bonds (distance) P-C4' energy: -61.438
flat angles C4'-P-C4' energy: -69.604
flat angles P-C4'-P energy: -50.239
tors. eta vs tors. theta energy: -88.997
Dist. restrs. and SS energy: 2.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -1098.530491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.530491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.436644 (E_RNA)
where:
Base-Base interactions energy: -773.208
where: short stacking energy: -309.319
Base-Backbone interact. energy: -1.456
local terms energy: -324.773074
where:
bonds (distance) C4'-P energy: -62.605
bonds (distance) P-C4' energy: -58.592
flat angles C4'-P-C4' energy: -70.983
flat angles P-C4'-P energy: -42.633
tors. eta vs tors. theta energy: -89.961
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: 9, replica: 6
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -1068.456447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.456447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.240254 (E_RNA)
where:
Base-Base interactions energy: -764.720
where: short stacking energy: -314.503
Base-Backbone interact. energy: -1.033
local terms energy: -308.487344
where:
bonds (distance) C4'-P energy: -62.562
bonds (distance) P-C4' energy: -53.341
flat angles C4'-P-C4' energy: -71.611
flat angles P-C4'-P energy: -34.409
tors. eta vs tors. theta energy: -86.565
Dist. restrs. and SS energy: 5.784 (S_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: 184
Temperature: 1.350000
Total energy: -996.566267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.566267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.945825 (E_RNA)
where:
Base-Base interactions energy: -719.045
where: short stacking energy: -276.056
Base-Backbone interact. energy: -0.309
local terms energy: -285.592308
where:
bonds (distance) C4'-P energy: -46.723
bonds (distance) P-C4' energy: -56.609
flat angles C4'-P-C4' energy: -68.468
flat angles P-C4'-P energy: -42.213
tors. eta vs tors. theta energy: -71.580
Dist. restrs. and SS energy: 8.380 (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: 3
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1290.390446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.390446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.030329 (E_RNA)
where:
Base-Base interactions energy: -909.404
where: short stacking energy: -393.137
Base-Backbone interact. energy: -0.718
local terms energy: -382.908600
where:
bonds (distance) C4'-P energy: -66.030
bonds (distance) P-C4' energy: -66.793
flat angles C4'-P-C4' energy: -75.642
flat angles P-C4'-P energy: -61.783
tors. eta vs tors. theta energy: -112.661
Dist. restrs. and SS energy: 2.640 (S_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: 185
Temperature: 0.950000
Total energy: -1229.573461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.573461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.176264 (E_RNA)
where:
Base-Base interactions energy: -874.940
where: short stacking energy: -353.715
Base-Backbone interact. energy: -0.273
local terms energy: -355.963073
where:
bonds (distance) C4'-P energy: -63.242
bonds (distance) P-C4' energy: -64.417
flat angles C4'-P-C4' energy: -80.374
flat angles P-C4'-P energy: -44.608
tors. eta vs tors. theta energy: -103.322
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -1242.996125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.996125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.873343 (E_RNA)
where:
Base-Base interactions energy: -879.484
where: short stacking energy: -367.733
Base-Backbone interact. energy: -1.223
local terms energy: -363.166114
where:
bonds (distance) C4'-P energy: -62.437
bonds (distance) P-C4' energy: -66.649
flat angles C4'-P-C4' energy: -70.930
flat angles P-C4'-P energy: -55.966
tors. eta vs tors. theta energy: -107.184
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: 4, replica: 5
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -1202.527355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.527355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.251060 (E_RNA)
where:
Base-Base interactions energy: -851.647
where: short stacking energy: -344.109
Base-Backbone interact. energy: -1.758
local terms energy: -351.846752
where:
bonds (distance) C4'-P energy: -70.720
bonds (distance) P-C4' energy: -64.399
flat angles C4'-P-C4' energy: -70.010
flat angles P-C4'-P energy: -50.585
tors. eta vs tors. theta energy: -96.133
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -1183.968939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.968939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.044608 (E_RNA)
where:
Base-Base interactions energy: -838.452
where: short stacking energy: -334.949
Base-Backbone interact. energy: -0.558
local terms energy: -347.034719
where:
bonds (distance) C4'-P energy: -56.700
bonds (distance) P-C4' energy: -58.410
flat angles C4'-P-C4' energy: -77.218
flat angles P-C4'-P energy: -47.374
tors. eta vs tors. theta energy: -107.332
Dist. restrs. and SS energy: 2.076 (S_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: 185
Temperature: 1.150000
Total energy: -1166.562576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.562576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.384831 (E_RNA)
where:
Base-Base interactions energy: -824.868
where: short stacking energy: -338.899
Base-Backbone interact. energy: -0.620
local terms energy: -342.895880
where:
bonds (distance) C4'-P energy: -66.498
bonds (distance) P-C4' energy: -68.771
flat angles C4'-P-C4' energy: -61.513
flat angles P-C4'-P energy: -43.175
tors. eta vs tors. theta energy: -102.939
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: 8
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -1098.517888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.517888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.415653 (E_RNA)
where:
Base-Base interactions energy: -790.163
where: short stacking energy: -313.489
Base-Backbone interact. energy: -3.487
local terms energy: -307.766335
where:
bonds (distance) C4'-P energy: -46.635
bonds (distance) P-C4' energy: -64.770
flat angles C4'-P-C4' energy: -66.084
flat angles P-C4'-P energy: -42.480
tors. eta vs tors. theta energy: -87.798
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: 8, replica: 2
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -1086.709133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.709133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.366649 (E_RNA)
where:
Base-Base interactions energy: -757.190
where: short stacking energy: -295.500
Base-Backbone interact. energy: -0.435
local terms energy: -331.742264
where:
bonds (distance) C4'-P energy: -70.365
bonds (distance) P-C4' energy: -58.093
flat angles C4'-P-C4' energy: -70.305
flat angles P-C4'-P energy: -48.462
tors. eta vs tors. theta energy: -84.518
Dist. restrs. and SS energy: 2.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -1073.804413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.804413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.649975 (E_RNA)
where:
Base-Base interactions energy: -763.292
where: short stacking energy: -305.899
Base-Backbone interact. energy: 1.480
local terms energy: -314.059730
where:
bonds (distance) C4'-P energy: -59.618
bonds (distance) P-C4' energy: -63.589
flat angles C4'-P-C4' energy: -68.417
flat angles P-C4'-P energy: -34.267
tors. eta vs tors. theta energy: -88.168
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -980.882709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.882709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.252191 (E_RNA)
where:
Base-Base interactions energy: -711.922
where: short stacking energy: -278.659
Base-Backbone interact. energy: 1.286
local terms energy: -274.615988
where:
bonds (distance) C4'-P energy: -46.944
bonds (distance) P-C4' energy: -46.637
flat angles C4'-P-C4' energy: -54.889
flat angles P-C4'-P energy: -48.651
tors. eta vs tors. theta energy: -77.495
Dist. restrs. and SS energy: 4.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1262.469676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.469676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.220977 (E_RNA)
where:
Base-Base interactions energy: -892.204
where: short stacking energy: -366.675
Base-Backbone interact. energy: -0.864
local terms energy: -371.152613
where:
bonds (distance) C4'-P energy: -60.038
bonds (distance) P-C4' energy: -67.564
flat angles C4'-P-C4' energy: -79.758
flat angles P-C4'-P energy: -57.435
tors. eta vs tors. theta energy: -106.358
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: 2, replica: 1
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1239.082151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.082151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.130038 (E_RNA)
where:
Base-Base interactions energy: -859.723
where: short stacking energy: -362.325
Base-Backbone interact. energy: -1.075
local terms energy: -380.331549
where:
bonds (distance) C4'-P energy: -74.601
bonds (distance) P-C4' energy: -62.087
flat angles C4'-P-C4' energy: -81.909
flat angles P-C4'-P energy: -47.862
tors. eta vs tors. theta energy: -113.872
Dist. restrs. and SS energy: 2.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1216.924242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.924242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.582739 (E_RNA)
where:
Base-Base interactions energy: -858.218
where: short stacking energy: -354.787
Base-Backbone interact. energy: -1.738
local terms energy: -358.627016
where:
bonds (distance) C4'-P energy: -61.800
bonds (distance) P-C4' energy: -73.375
flat angles C4'-P-C4' energy: -65.327
flat angles P-C4'-P energy: -53.952
tors. eta vs tors. theta energy: -104.173
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: 4, replica: 9
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1212.536705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.536705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.144369 (E_RNA)
where:
Base-Base interactions energy: -856.229
where: short stacking energy: -343.661
Base-Backbone interact. energy: -0.432
local terms energy: -358.483003
where:
bonds (distance) C4'-P energy: -61.745
bonds (distance) P-C4' energy: -67.732
flat angles C4'-P-C4' energy: -76.365
flat angles P-C4'-P energy: -45.360
tors. eta vs tors. theta energy: -107.282
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -1173.586853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.586853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.368238 (E_RNA)
where:
Base-Base interactions energy: -844.793
where: short stacking energy: -344.920
Base-Backbone interact. energy: -1.821
local terms energy: -329.753870
where:
bonds (distance) C4'-P energy: -53.970
bonds (distance) P-C4' energy: -59.522
flat angles C4'-P-C4' energy: -69.775
flat angles P-C4'-P energy: -50.003
tors. eta vs tors. theta energy: -96.484
Dist. restrs. and SS energy: 2.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -1146.173447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.173447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.044983 (E_RNA)
where:
Base-Base interactions energy: -824.567
where: short stacking energy: -343.886
Base-Backbone interact. energy: -0.311
local terms energy: -324.166454
where:
bonds (distance) C4'-P energy: -49.306
bonds (distance) P-C4' energy: -53.982
flat angles C4'-P-C4' energy: -73.468
flat angles P-C4'-P energy: -47.672
tors. eta vs tors. theta energy: -99.739
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -1122.473630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.473630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.749650 (E_RNA)
where:
Base-Base interactions energy: -792.506
where: short stacking energy: -325.382
Base-Backbone interact. energy: -1.241
local terms energy: -330.003378
where:
bonds (distance) C4'-P energy: -56.730
bonds (distance) P-C4' energy: -61.834
flat angles C4'-P-C4' energy: -61.224
flat angles P-C4'-P energy: -57.995
tors. eta vs tors. theta energy: -92.220
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: 8
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -1067.370894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.370894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.869463 (E_RNA)
where:
Base-Base interactions energy: -768.268
where: short stacking energy: -297.947
Base-Backbone interact. energy: -1.152
local terms energy: -301.449403
where:
bonds (distance) C4'-P energy: -57.962
bonds (distance) P-C4' energy: -56.548
flat angles C4'-P-C4' energy: -54.471
flat angles P-C4'-P energy: -43.211
tors. eta vs tors. theta energy: -89.257
Dist. restrs. and SS energy: 3.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -1077.294152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.294152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.761329 (E_RNA)
where:
Base-Base interactions energy: -759.558
where: short stacking energy: -301.284
Base-Backbone interact. energy: -0.428
local terms energy: -319.954360
where:
bonds (distance) C4'-P energy: -60.028
bonds (distance) P-C4' energy: -64.522
flat angles C4'-P-C4' energy: -68.813
flat angles P-C4'-P energy: -37.712
tors. eta vs tors. theta energy: -88.880
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -978.207089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.207089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.540041 (E_RNA)
where:
Base-Base interactions energy: -715.734
where: short stacking energy: -282.354
Base-Backbone interact. energy: 5.548
local terms energy: -274.353743
where:
bonds (distance) C4'-P energy: -56.865
bonds (distance) P-C4' energy: -49.688
flat angles C4'-P-C4' energy: -53.120
flat angles P-C4'-P energy: -35.648
tors. eta vs tors. theta energy: -79.033
Dist. restrs. and SS energy: 6.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1279.407806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.407806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.439174 (E_RNA)
where:
Base-Base interactions energy: -910.571
where: short stacking energy: -385.128
Base-Backbone interact. energy: -1.645
local terms energy: -369.223373
where:
bonds (distance) C4'-P energy: -62.145
bonds (distance) P-C4' energy: -73.162
flat angles C4'-P-C4' energy: -71.740
flat angles P-C4'-P energy: -50.478
tors. eta vs tors. theta energy: -111.698
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1241.762002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.762002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.741818 (E_RNA)
where:
Base-Base interactions energy: -883.760
where: short stacking energy: -359.592
Base-Backbone interact. energy: -1.579
local terms energy: -357.403283
where:
bonds (distance) C4'-P energy: -60.689
bonds (distance) P-C4' energy: -64.515
flat angles C4'-P-C4' energy: -73.308
flat angles P-C4'-P energy: -53.083
tors. eta vs tors. theta energy: -105.807
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: 3, replica: 5
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1236.351216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.351216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.792952 (E_RNA)
where:
Base-Base interactions energy: -861.356
where: short stacking energy: -360.322
Base-Backbone interact. energy: -0.427
local terms energy: -378.009603
where:
bonds (distance) C4'-P energy: -71.393
bonds (distance) P-C4' energy: -71.517
flat angles C4'-P-C4' energy: -71.661
flat angles P-C4'-P energy: -55.476
tors. eta vs tors. theta energy: -107.961
Dist. restrs. and SS energy: 3.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1205.964323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.964323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.554756 (E_RNA)
where:
Base-Base interactions energy: -840.515
where: short stacking energy: -335.889
Base-Backbone interact. energy: 0.860
local terms energy: -367.899981
where:
bonds (distance) C4'-P energy: -60.827
bonds (distance) P-C4' energy: -66.026
flat angles C4'-P-C4' energy: -72.569
flat angles P-C4'-P energy: -62.467
tors. eta vs tors. theta energy: -106.011
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: 5, replica: 4
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1186.769630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.769630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.935111 (E_RNA)
where:
Base-Base interactions energy: -823.228
where: short stacking energy: -332.008
Base-Backbone interact. energy: -1.135
local terms energy: -364.572260
where:
bonds (distance) C4'-P energy: -62.837
bonds (distance) P-C4' energy: -70.147
flat angles C4'-P-C4' energy: -78.927
flat angles P-C4'-P energy: -50.044
tors. eta vs tors. theta energy: -102.617
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -1143.521886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.521886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.533700 (E_RNA)
where:
Base-Base interactions energy: -797.855
where: short stacking energy: -320.391
Base-Backbone interact. energy: -0.650
local terms energy: -347.028909
where:
bonds (distance) C4'-P energy: -66.536
bonds (distance) P-C4' energy: -61.664
flat angles C4'-P-C4' energy: -68.187
flat angles P-C4'-P energy: -52.652
tors. eta vs tors. theta energy: -97.990
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: 7, replica: 2
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -1105.365866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.365866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.597502 (E_RNA)
where:
Base-Base interactions energy: -800.461
where: short stacking energy: -316.001
Base-Backbone interact. energy: 0.337
local terms energy: -309.473222
where:
bonds (distance) C4'-P energy: -50.058
bonds (distance) P-C4' energy: -62.880
flat angles C4'-P-C4' energy: -64.691
flat angles P-C4'-P energy: -39.837
tors. eta vs tors. theta energy: -92.008
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: 8, replica: 6
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -1114.455924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.455924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.201400 (E_RNA)
where:
Base-Base interactions energy: -813.100
where: short stacking energy: -327.405
Base-Backbone interact. energy: -1.420
local terms energy: -301.681822
where:
bonds (distance) C4'-P energy: -46.231
bonds (distance) P-C4' energy: -56.819
flat angles C4'-P-C4' energy: -67.137
flat angles P-C4'-P energy: -42.467
tors. eta vs tors. theta energy: -89.029
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -1069.622708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.622708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.849275 (E_RNA)
where:
Base-Base interactions energy: -748.959
where: short stacking energy: -298.907
Base-Backbone interact. energy: -2.388
local terms energy: -320.501585
where:
bonds (distance) C4'-P energy: -68.683
bonds (distance) P-C4' energy: -52.226
flat angles C4'-P-C4' energy: -68.571
flat angles P-C4'-P energy: -44.123
tors. eta vs tors. theta energy: -86.899
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -983.785885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.785885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.229278 (E_RNA)
where:
Base-Base interactions energy: -723.189
where: short stacking energy: -288.848
Base-Backbone interact. energy: 0.045
local terms energy: -267.084701
where:
bonds (distance) C4'-P energy: -51.901
bonds (distance) P-C4' energy: -50.160
flat angles C4'-P-C4' energy: -55.616
flat angles P-C4'-P energy: -35.828
tors. eta vs tors. theta energy: -73.580
Dist. restrs. and SS energy: 6.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1276.663639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.663639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.599607 (E_RNA)
where:
Base-Base interactions energy: -905.762
where: short stacking energy: -375.684
Base-Backbone interact. energy: -1.029
local terms energy: -371.808783
where:
bonds (distance) C4'-P energy: -62.978
bonds (distance) P-C4' energy: -71.919
flat angles C4'-P-C4' energy: -80.115
flat angles P-C4'-P energy: -51.193
tors. eta vs tors. theta energy: -105.604
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1258.413605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.413605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.112047 (E_RNA)
where:
Base-Base interactions energy: -889.091
where: short stacking energy: -361.426
Base-Backbone interact. energy: -0.947
local terms energy: -370.074304
where:
bonds (distance) C4'-P energy: -68.016
bonds (distance) P-C4' energy: -65.026
flat angles C4'-P-C4' energy: -80.731
flat angles P-C4'-P energy: -48.436
tors. eta vs tors. theta energy: -107.865
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1230.665645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.665645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.712570 (E_RNA)
where:
Base-Base interactions energy: -872.557
where: short stacking energy: -348.528
Base-Backbone interact. energy: -1.460
local terms energy: -358.694745
where:
bonds (distance) C4'-P energy: -61.462
bonds (distance) P-C4' energy: -68.488
flat angles C4'-P-C4' energy: -78.701
flat angles P-C4'-P energy: -54.924
tors. eta vs tors. theta energy: -95.120
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -1193.149958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.149958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.347002 (E_RNA)
where:
Base-Base interactions energy: -845.031
where: short stacking energy: -340.919
Base-Backbone interact. energy: -0.862
local terms energy: -349.454055
where:
bonds (distance) C4'-P energy: -64.263
bonds (distance) P-C4' energy: -52.582
flat angles C4'-P-C4' energy: -77.370
flat angles P-C4'-P energy: -49.839
tors. eta vs tors. theta energy: -105.400
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -1166.854432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.854432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.307911 (E_RNA)
where:
Base-Base interactions energy: -808.505
where: short stacking energy: -340.336
Base-Backbone interact. energy: -0.148
local terms energy: -359.654679
where:
bonds (distance) C4'-P energy: -63.572
bonds (distance) P-C4' energy: -65.127
flat angles C4'-P-C4' energy: -71.836
flat angles P-C4'-P energy: -52.965
tors. eta vs tors. theta energy: -106.155
Dist. restrs. and SS energy: 1.453 (S_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: 188
Temperature: 1.150000
Total energy: -1145.883444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.883444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.154891 (E_RNA)
where:
Base-Base interactions energy: -816.705
where: short stacking energy: -323.515
Base-Backbone interact. energy: -0.871
local terms energy: -330.579383
where:
bonds (distance) C4'-P energy: -48.556
bonds (distance) P-C4' energy: -65.498
flat angles C4'-P-C4' energy: -71.102
flat angles P-C4'-P energy: -48.377
tors. eta vs tors. theta energy: -97.047
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -1134.936065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.936065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.153252 (E_RNA)
where:
Base-Base interactions energy: -810.179
where: short stacking energy: -326.881
Base-Backbone interact. energy: 2.121
local terms energy: -329.095357
where:
bonds (distance) C4'-P energy: -55.319
bonds (distance) P-C4' energy: -60.000
flat angles C4'-P-C4' energy: -65.990
flat angles P-C4'-P energy: -51.863
tors. eta vs tors. theta energy: -95.924
Dist. restrs. and SS energy: 2.217 (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: 6
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -1081.066814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.066814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.461269 (E_RNA)
where:
Base-Base interactions energy: -778.863
where: short stacking energy: -316.345
Base-Backbone interact. energy: -1.596
local terms energy: -306.588977
where:
bonds (distance) C4'-P energy: -62.599
bonds (distance) P-C4' energy: -45.329
flat angles C4'-P-C4' energy: -69.845
flat angles P-C4'-P energy: -43.533
tors. eta vs tors. theta energy: -85.283
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.586 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -1063.209344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.209344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.002249 (E_RNA)
where:
Base-Base interactions energy: -776.680
where: short stacking energy: -319.905
Base-Backbone interact. energy: -0.214
local terms energy: -289.109006
where:
bonds (distance) C4'-P energy: -44.619
bonds (distance) P-C4' energy: -54.447
flat angles C4'-P-C4' energy: -55.855
flat angles P-C4'-P energy: -38.702
tors. eta vs tors. theta energy: -95.486
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -945.824485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.824485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.428045 (E_RNA)
where:
Base-Base interactions energy: -664.487
where: short stacking energy: -257.748
Base-Backbone interact. energy: -0.230
local terms energy: -289.711072
where:
bonds (distance) C4'-P energy: -51.140
bonds (distance) P-C4' energy: -70.423
flat angles C4'-P-C4' energy: -60.400
flat angles P-C4'-P energy: -42.825
tors. eta vs tors. theta energy: -64.922
Dist. restrs. and SS energy: 8.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1283.031553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.031553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.113379 (E_RNA)
where:
Base-Base interactions energy: -910.445
where: short stacking energy: -379.797
Base-Backbone interact. energy: 2.070
local terms energy: -376.738064
where:
bonds (distance) C4'-P energy: -72.772
bonds (distance) P-C4' energy: -68.870
flat angles C4'-P-C4' energy: -72.544
flat angles P-C4'-P energy: -49.841
tors. eta vs tors. theta energy: -112.711
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: 2, replica: 3
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1268.035979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.035979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.621733 (E_RNA)
where:
Base-Base interactions energy: -896.011
where: short stacking energy: -378.632
Base-Backbone interact. energy: -2.567
local terms energy: -372.043743
where:
bonds (distance) C4'-P energy: -64.942
bonds (distance) P-C4' energy: -71.927
flat angles C4'-P-C4' energy: -73.947
flat angles P-C4'-P energy: -52.515
tors. eta vs tors. theta energy: -108.713
Dist. restrs. and SS energy: 2.586 (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: 5
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1242.710716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.710716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.451657 (E_RNA)
where:
Base-Base interactions energy: -882.691
where: short stacking energy: -372.076
Base-Backbone interact. energy: -0.243
local terms energy: -361.518225
where:
bonds (distance) C4'-P energy: -61.032
bonds (distance) P-C4' energy: -67.527
flat angles C4'-P-C4' energy: -72.670
flat angles P-C4'-P energy: -55.289
tors. eta vs tors. theta energy: -104.999
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1201.031071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.031071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.839727 (E_RNA)
where:
Base-Base interactions energy: -862.360
where: short stacking energy: -364.840
Base-Backbone interact. energy: 0.764
local terms energy: -343.243146
where:
bonds (distance) C4'-P energy: -54.493
bonds (distance) P-C4' energy: -65.328
flat angles C4'-P-C4' energy: -73.578
flat angles P-C4'-P energy: -45.811
tors. eta vs tors. theta energy: -104.034
Dist. restrs. and SS energy: 3.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -1142.400306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.400306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.781016 (E_RNA)
where:
Base-Base interactions energy: -792.296
where: short stacking energy: -318.086
Base-Backbone interact. energy: -1.092
local terms energy: -351.392851
where:
bonds (distance) C4'-P energy: -66.919
bonds (distance) P-C4' energy: -67.521
flat angles C4'-P-C4' energy: -72.843
flat angles P-C4'-P energy: -50.883
tors. eta vs tors. theta energy: -93.227
Dist. restrs. and SS energy: 2.381 (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: 2
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -1155.492164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.492164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.871888 (E_RNA)
where:
Base-Base interactions energy: -822.046
where: short stacking energy: -343.132
Base-Backbone interact. energy: -2.399
local terms energy: -334.426824
where:
bonds (distance) C4'-P energy: -65.855
bonds (distance) P-C4' energy: -47.050
flat angles C4'-P-C4' energy: -75.996
flat angles P-C4'-P energy: -46.411
tors. eta vs tors. theta energy: -99.115
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: 7, replica: 7
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -1132.925459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.925459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.840235 (E_RNA)
where:
Base-Base interactions energy: -808.937
where: short stacking energy: -307.694
Base-Backbone interact. energy: -1.543
local terms energy: -325.359828
where:
bonds (distance) C4'-P energy: -47.396
bonds (distance) P-C4' energy: -65.063
flat angles C4'-P-C4' energy: -69.350
flat angles P-C4'-P energy: -49.007
tors. eta vs tors. theta energy: -94.543
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -1089.384255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.384255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.902502 (E_RNA)
where:
Base-Base interactions energy: -790.765
where: short stacking energy: -317.525
Base-Backbone interact. energy: 0.999
local terms energy: -303.333199
where:
bonds (distance) C4'-P energy: -44.735
bonds (distance) P-C4' energy: -58.862
flat angles C4'-P-C4' energy: -69.368
flat angles P-C4'-P energy: -41.543
tors. eta vs tors. theta energy: -88.826
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -1067.409402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.409402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.770139 (E_RNA)
where:
Base-Base interactions energy: -756.831
where: short stacking energy: -309.683
Base-Backbone interact. energy: -1.193
local terms energy: -310.746929
where:
bonds (distance) C4'-P energy: -57.239
bonds (distance) P-C4' energy: -55.269
flat angles C4'-P-C4' energy: -66.899
flat angles P-C4'-P energy: -47.347
tors. eta vs tors. theta energy: -83.993
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -960.583477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.583477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.841411 (E_RNA)
where:
Base-Base interactions energy: -691.882
where: short stacking energy: -257.147
Base-Backbone interact. energy: 0.826
local terms energy: -274.785609
where:
bonds (distance) C4'-P energy: -56.450
bonds (distance) P-C4' energy: -46.674
flat angles C4'-P-C4' energy: -54.626
flat angles P-C4'-P energy: -48.507
tors. eta vs tors. theta energy: -68.528
Dist. restrs. and SS energy: 5.258 (S_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: 190
Temperature: 0.900000
Total energy: -1270.315949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.315949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.696522 (E_RNA)
where:
Base-Base interactions energy: -894.030
where: short stacking energy: -378.067
Base-Backbone interact. energy: -2.397
local terms energy: -375.268730
where:
bonds (distance) C4'-P energy: -65.145
bonds (distance) P-C4' energy: -68.909
flat angles C4'-P-C4' energy: -80.261
flat angles P-C4'-P energy: -54.891
tors. eta vs tors. theta energy: -106.063
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1276.323442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.323442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.545738 (E_RNA)
where:
Base-Base interactions energy: -903.918
where: short stacking energy: -385.955
Base-Backbone interact. energy: -0.752
local terms energy: -372.876014
where:
bonds (distance) C4'-P energy: -59.454
bonds (distance) P-C4' energy: -67.358
flat angles C4'-P-C4' energy: -73.366
flat angles P-C4'-P energy: -54.760
tors. eta vs tors. theta energy: -117.938
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: 3, replica: 9
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1261.670608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.670608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.606652 (E_RNA)
where:
Base-Base interactions energy: -898.611
where: short stacking energy: -371.780
Base-Backbone interact. energy: 1.621
local terms energy: -366.617259
where:
bonds (distance) C4'-P energy: -64.188
bonds (distance) P-C4' energy: -74.575
flat angles C4'-P-C4' energy: -69.407
flat angles P-C4'-P energy: -51.438
tors. eta vs tors. theta energy: -107.009
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1199.959791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.959791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.256860 (E_RNA)
where:
Base-Base interactions energy: -859.948
where: short stacking energy: -358.194
Base-Backbone interact. energy: -2.169
local terms energy: -339.139892
where:
bonds (distance) C4'-P energy: -52.748
bonds (distance) P-C4' energy: -63.542
flat angles C4'-P-C4' energy: -71.505
flat angles P-C4'-P energy: -51.987
tors. eta vs tors. theta energy: -99.358
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -1156.149490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.149490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.894763 (E_RNA)
where:
Base-Base interactions energy: -821.042
where: short stacking energy: -344.719
Base-Backbone interact. energy: -2.021
local terms energy: -335.831032
where:
bonds (distance) C4'-P energy: -53.268
bonds (distance) P-C4' energy: -63.447
flat angles C4'-P-C4' energy: -73.205
flat angles P-C4'-P energy: -44.527
tors. eta vs tors. theta energy: -101.384
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -1147.755582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.755582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.266303 (E_RNA)
where:
Base-Base interactions energy: -819.704
where: short stacking energy: -328.255
Base-Backbone interact. energy: -1.270
local terms energy: -328.292346
where:
bonds (distance) C4'-P energy: -72.191
bonds (distance) P-C4' energy: -69.916
flat angles C4'-P-C4' energy: -53.234
flat angles P-C4'-P energy: -38.007
tors. eta vs tors. theta energy: -94.944
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: 7, replica: 7
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -1137.419183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.419183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.617272 (E_RNA)
where:
Base-Base interactions energy: -804.993
where: short stacking energy: -331.791
Base-Backbone interact. energy: -1.929
local terms energy: -332.695696
where:
bonds (distance) C4'-P energy: -56.559
bonds (distance) P-C4' energy: -62.057
flat angles C4'-P-C4' energy: -75.731
flat angles P-C4'-P energy: -33.539
tors. eta vs tors. theta energy: -104.810
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: 8, replica: 6
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -1092.929975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.929975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.606423 (E_RNA)
where:
Base-Base interactions energy: -790.699
where: short stacking energy: -313.298
Base-Backbone interact. energy: -1.039
local terms energy: -303.868686
where:
bonds (distance) C4'-P energy: -53.148
bonds (distance) P-C4' energy: -60.748
flat angles C4'-P-C4' energy: -63.871
flat angles P-C4'-P energy: -41.808
tors. eta vs tors. theta energy: -84.293
Dist. restrs. and SS energy: 2.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -1064.923295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.923295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.108191 (E_RNA)
where:
Base-Base interactions energy: -764.681
where: short stacking energy: -304.555
Base-Backbone interact. energy: -1.071
local terms energy: -300.356270
where:
bonds (distance) C4'-P energy: -51.164
bonds (distance) P-C4' energy: -51.610
flat angles C4'-P-C4' energy: -65.591
flat angles P-C4'-P energy: -45.409
tors. eta vs tors. theta energy: -86.582
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: 10, replica: 10
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -1001.666743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.666743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.408283 (E_RNA)
where:
Base-Base interactions energy: -740.369
where: short stacking energy: -286.126
Base-Backbone interact. energy: 3.803
local terms energy: -271.842222
where:
bonds (distance) C4'-P energy: -47.124
bonds (distance) P-C4' energy: -56.217
flat angles C4'-P-C4' energy: -65.459
flat angles P-C4'-P energy: -33.104
tors. eta vs tors. theta energy: -69.937
Dist. restrs. and SS energy: 6.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1281.383973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.383973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.078253 (E_RNA)
where:
Base-Base interactions energy: -893.752
where: short stacking energy: -379.686
Base-Backbone interact. energy: 1.221
local terms energy: -390.548062
where:
bonds (distance) C4'-P energy: -69.688
bonds (distance) P-C4' energy: -69.696
flat angles C4'-P-C4' energy: -83.183
flat angles P-C4'-P energy: -57.831
tors. eta vs tors. theta energy: -110.150
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1290.425834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.425834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.745448 (E_RNA)
where:
Base-Base interactions energy: -915.215
where: short stacking energy: -378.168
Base-Backbone interact. energy: 2.457
local terms energy: -378.987496
where:
bonds (distance) C4'-P energy: -57.458
bonds (distance) P-C4' energy: -72.423
flat angles C4'-P-C4' energy: -79.631
flat angles P-C4'-P energy: -56.038
tors. eta vs tors. theta energy: -113.438
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: 3, replica: 9
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1237.244686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.244686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.496985 (E_RNA)
where:
Base-Base interactions energy: -861.662
where: short stacking energy: -352.774
Base-Backbone interact. energy: -1.353
local terms energy: -376.482449
where:
bonds (distance) C4'-P energy: -67.323
bonds (distance) P-C4' energy: -69.990
flat angles C4'-P-C4' energy: -80.686
flat angles P-C4'-P energy: -46.876
tors. eta vs tors. theta energy: -111.607
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1199.867315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.867315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.114492 (E_RNA)
where:
Base-Base interactions energy: -856.634
where: short stacking energy: -354.266
Base-Backbone interact. energy: 0.507
local terms energy: -344.987468
where:
bonds (distance) C4'-P energy: -61.338
bonds (distance) P-C4' energy: -55.227
flat angles C4'-P-C4' energy: -76.633
flat angles P-C4'-P energy: -51.765
tors. eta vs tors. theta energy: -100.024
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: 5, replica: 5
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1195.109000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.109000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.619322 (E_RNA)
where:
Base-Base interactions energy: -836.247
where: short stacking energy: -338.662
Base-Backbone interact. energy: 0.924
local terms energy: -361.296270
where:
bonds (distance) C4'-P energy: -67.111
bonds (distance) P-C4' energy: -73.898
flat angles C4'-P-C4' energy: -74.103
flat angles P-C4'-P energy: -44.680
tors. eta vs tors. theta energy: -101.504
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: 6, replica: 4
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -1143.387976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.387976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.880881 (E_RNA)
where:
Base-Base interactions energy: -815.985
where: short stacking energy: -332.647
Base-Backbone interact. energy: -1.381
local terms energy: -328.514480
where:
bonds (distance) C4'-P energy: -67.170
bonds (distance) P-C4' energy: -52.146
flat angles C4'-P-C4' energy: -65.769
flat angles P-C4'-P energy: -55.378
tors. eta vs tors. theta energy: -88.051
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -1138.879769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.879769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.226399 (E_RNA)
where:
Base-Base interactions energy: -819.971
where: short stacking energy: -346.299
Base-Backbone interact. energy: 0.232
local terms energy: -323.437847
where:
bonds (distance) C4'-P energy: -47.867
bonds (distance) P-C4' energy: -56.934
flat angles C4'-P-C4' energy: -69.313
flat angles P-C4'-P energy: -54.158
tors. eta vs tors. theta energy: -95.165
Dist. restrs. and SS energy: 3.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -1088.221152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.221152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.754974 (E_RNA)
where:
Base-Base interactions energy: -770.396
where: short stacking energy: -309.804
Base-Backbone interact. energy: -0.398
local terms energy: -321.961593
where:
bonds (distance) C4'-P energy: -60.301
bonds (distance) P-C4' energy: -59.721
flat angles C4'-P-C4' energy: -74.906
flat angles P-C4'-P energy: -31.685
tors. eta vs tors. theta energy: -95.349
Dist. restrs. and SS energy: 4.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -1061.732363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.732363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.429484 (E_RNA)
where:
Base-Base interactions energy: -760.840
where: short stacking energy: -299.830
Base-Backbone interact. energy: -0.955
local terms energy: -305.081653
where:
bonds (distance) C4'-P energy: -46.864
bonds (distance) P-C4' energy: -58.491
flat angles C4'-P-C4' energy: -66.403
flat angles P-C4'-P energy: -46.811
tors. eta vs tors. theta energy: -86.513
Dist. restrs. and SS energy: 4.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -991.511969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.511969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.411143 (E_RNA)
where:
Base-Base interactions energy: -713.918
where: short stacking energy: -280.454
Base-Backbone interact. energy: -0.534
local terms energy: -281.959170
where:
bonds (distance) C4'-P energy: -60.588
bonds (distance) P-C4' energy: -59.903
flat angles C4'-P-C4' energy: -53.247
flat angles P-C4'-P energy: -26.285
tors. eta vs tors. theta energy: -81.936
Dist. restrs. and SS energy: 4.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1289.666485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.666485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.809903 (E_RNA)
where:
Base-Base interactions energy: -908.937
where: short stacking energy: -377.154
Base-Backbone interact. energy: -1.268
local terms energy: -381.604972
where:
bonds (distance) C4'-P energy: -64.841
bonds (distance) P-C4' energy: -62.124
flat angles C4'-P-C4' energy: -81.423
flat angles P-C4'-P energy: -57.814
tors. eta vs tors. theta energy: -115.403
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1253.083321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.083321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.158524 (E_RNA)
where:
Base-Base interactions energy: -885.806
where: short stacking energy: -372.513
Base-Backbone interact. energy: -1.362
local terms energy: -370.032968
where:
bonds (distance) C4'-P energy: -67.514
bonds (distance) P-C4' energy: -66.447
flat angles C4'-P-C4' energy: -74.657
flat angles P-C4'-P energy: -52.435
tors. eta vs tors. theta energy: -108.980
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1229.436878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.436878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.780636 (E_RNA)
where:
Base-Base interactions energy: -878.071
where: short stacking energy: -346.613
Base-Backbone interact. energy: 0.808
local terms energy: -354.517611
where:
bonds (distance) C4'-P energy: -60.862
bonds (distance) P-C4' energy: -58.463
flat angles C4'-P-C4' energy: -77.470
flat angles P-C4'-P energy: -55.910
tors. eta vs tors. theta energy: -101.812
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: 4, replica: 2
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1195.096731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.096731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.808512 (E_RNA)
where:
Base-Base interactions energy: -856.879
where: short stacking energy: -352.274
Base-Backbone interact. energy: -0.150
local terms energy: -340.780431
where:
bonds (distance) C4'-P energy: -59.731
bonds (distance) P-C4' energy: -59.307
flat angles C4'-P-C4' energy: -75.712
flat angles P-C4'-P energy: -45.912
tors. eta vs tors. theta energy: -100.119
Dist. restrs. and SS energy: 2.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -1202.405479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.405479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.069013 (E_RNA)
where:
Base-Base interactions energy: -845.109
where: short stacking energy: -332.489
Base-Backbone interact. energy: -0.248
local terms energy: -358.712122
where:
bonds (distance) C4'-P energy: -64.860
bonds (distance) P-C4' energy: -60.990
flat angles C4'-P-C4' energy: -75.457
flat angles P-C4'-P energy: -51.123
tors. eta vs tors. theta energy: -106.283
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: 6, replica: 4
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -1170.030853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.030853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.954412 (E_RNA)
where:
Base-Base interactions energy: -839.277
where: short stacking energy: -350.657
Base-Backbone interact. energy: -1.822
local terms energy: -330.856285
where:
bonds (distance) C4'-P energy: -55.039
bonds (distance) P-C4' energy: -58.817
flat angles C4'-P-C4' energy: -69.055
flat angles P-C4'-P energy: -48.447
tors. eta vs tors. theta energy: -99.498
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -1139.974043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.974043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.029578 (E_RNA)
where:
Base-Base interactions energy: -816.672
where: short stacking energy: -326.243
Base-Backbone interact. energy: -0.344
local terms energy: -326.014326
where:
bonds (distance) C4'-P energy: -45.301
bonds (distance) P-C4' energy: -54.928
flat angles C4'-P-C4' energy: -69.738
flat angles P-C4'-P energy: -54.232
tors. eta vs tors. theta energy: -101.815
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -1092.733766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.733766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.452932 (E_RNA)
where:
Base-Base interactions energy: -803.458
where: short stacking energy: -327.442
Base-Backbone interact. energy: -0.764
local terms energy: -290.230980
where:
bonds (distance) C4'-P energy: -54.013
bonds (distance) P-C4' energy: -53.774
flat angles C4'-P-C4' energy: -58.750
flat angles P-C4'-P energy: -32.947
tors. eta vs tors. theta energy: -90.747
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -1055.431392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.431392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.977861 (E_RNA)
where:
Base-Base interactions energy: -768.680
where: short stacking energy: -304.823
Base-Backbone interact. energy: -1.380
local terms energy: -287.917817
where:
bonds (distance) C4'-P energy: -48.586
bonds (distance) P-C4' energy: -44.582
flat angles C4'-P-C4' energy: -55.733
flat angles P-C4'-P energy: -37.932
tors. eta vs tors. theta energy: -101.085
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -970.876148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.876148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.707394 (E_RNA)
where:
Base-Base interactions energy: -707.831
where: short stacking energy: -284.062
Base-Backbone interact. energy: -1.839
local terms energy: -273.037537
where:
bonds (distance) C4'-P energy: -44.099
bonds (distance) P-C4' energy: -60.361
flat angles C4'-P-C4' energy: -70.622
flat angles P-C4'-P energy: -28.788
tors. eta vs tors. theta energy: -69.168
Dist. restrs. and SS energy: 11.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1281.533538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.533538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.917438 (E_RNA)
where:
Base-Base interactions energy: -901.420
where: short stacking energy: -378.135
Base-Backbone interact. energy: -1.993
local terms energy: -379.504909
where:
bonds (distance) C4'-P energy: -61.063
bonds (distance) P-C4' energy: -72.221
flat angles C4'-P-C4' energy: -82.101
flat angles P-C4'-P energy: -54.410
tors. eta vs tors. theta energy: -109.711
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1264.566486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.566486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.195458 (E_RNA)
where:
Base-Base interactions energy: -885.110
where: short stacking energy: -373.127
Base-Backbone interact. energy: -0.109
local terms energy: -380.976559
where:
bonds (distance) C4'-P energy: -68.348
bonds (distance) P-C4' energy: -74.168
flat angles C4'-P-C4' energy: -76.448
flat angles P-C4'-P energy: -52.480
tors. eta vs tors. theta energy: -109.533
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: 3, replica: 1
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1233.280360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.280360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.721634 (E_RNA)
where:
Base-Base interactions energy: -859.362
where: short stacking energy: -356.076
Base-Backbone interact. energy: -0.948
local terms energy: -375.410875
where:
bonds (distance) C4'-P energy: -64.312
bonds (distance) P-C4' energy: -74.153
flat angles C4'-P-C4' energy: -79.039
flat angles P-C4'-P energy: -54.431
tors. eta vs tors. theta energy: -103.476
Dist. restrs. and SS energy: 2.441 (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: 2
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1197.614632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.614632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.714705 (E_RNA)
where:
Base-Base interactions energy: -852.402
where: short stacking energy: -357.167
Base-Backbone interact. energy: -0.790
local terms energy: -346.523034
where:
bonds (distance) C4'-P energy: -65.789
bonds (distance) P-C4' energy: -68.502
flat angles C4'-P-C4' energy: -71.070
flat angles P-C4'-P energy: -38.963
tors. eta vs tors. theta energy: -102.199
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: 5
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -1166.864563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.864563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.312564 (E_RNA)
where:
Base-Base interactions energy: -823.914
where: short stacking energy: -352.473
Base-Backbone interact. energy: -0.660
local terms energy: -343.738526
where:
bonds (distance) C4'-P energy: -59.183
bonds (distance) P-C4' energy: -68.008
flat angles C4'-P-C4' energy: -68.709
flat angles P-C4'-P energy: -49.886
tors. eta vs tors. theta energy: -97.952
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -1128.282323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.282323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.375009 (E_RNA)
where:
Base-Base interactions energy: -803.460
where: short stacking energy: -329.253
Base-Backbone interact. energy: 0.055
local terms energy: -326.969691
where:
bonds (distance) C4'-P energy: -59.350
bonds (distance) P-C4' energy: -62.955
flat angles C4'-P-C4' energy: -70.308
flat angles P-C4'-P energy: -40.225
tors. eta vs tors. theta energy: -94.131
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -1140.046278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.046278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.699495 (E_RNA)
where:
Base-Base interactions energy: -812.474
where: short stacking energy: -326.229
Base-Backbone interact. energy: -0.095
local terms energy: -330.130644
where:
bonds (distance) C4'-P energy: -55.185
bonds (distance) P-C4' energy: -55.268
flat angles C4'-P-C4' energy: -74.619
flat angles P-C4'-P energy: -48.732
tors. eta vs tors. theta energy: -96.327
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -1098.050147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.050147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.145956 (E_RNA)
where:
Base-Base interactions energy: -776.971
where: short stacking energy: -315.035
Base-Backbone interact. energy: -0.823
local terms energy: -323.352451
where:
bonds (distance) C4'-P energy: -59.104
bonds (distance) P-C4' energy: -54.008
flat angles C4'-P-C4' energy: -68.426
flat angles P-C4'-P energy: -44.277
tors. eta vs tors. theta energy: -97.538
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: 9, replica: 7
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -1064.169604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.169604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.059880 (E_RNA)
where:
Base-Base interactions energy: -767.618
where: short stacking energy: -305.115
Base-Backbone interact. energy: -1.335
local terms energy: -297.106812
where:
bonds (distance) C4'-P energy: -53.374
bonds (distance) P-C4' energy: -63.131
flat angles C4'-P-C4' energy: -56.148
flat angles P-C4'-P energy: -31.333
tors. eta vs tors. theta energy: -93.120
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: 10, replica: 10
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -996.230775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.230775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.650501 (E_RNA)
where:
Base-Base interactions energy: -718.688
where: short stacking energy: -288.165
Base-Backbone interact. energy: -0.053
local terms energy: -283.909832
where:
bonds (distance) C4'-P energy: -55.176
bonds (distance) P-C4' energy: -52.367
flat angles C4'-P-C4' energy: -58.167
flat angles P-C4'-P energy: -46.076
tors. eta vs tors. theta energy: -72.124
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: 3
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1297.389334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.389334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.240151 (E_RNA)
where:
Base-Base interactions energy: -922.248
where: short stacking energy: -386.793
Base-Backbone interact. energy: -1.897
local terms energy: -375.094796
where:
bonds (distance) C4'-P energy: -63.808
bonds (distance) P-C4' energy: -75.065
flat angles C4'-P-C4' energy: -78.702
flat angles P-C4'-P energy: -48.549
tors. eta vs tors. theta energy: -108.970
Dist. restrs. and SS energy: 1.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1257.967333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.967333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.216016 (E_RNA)
where:
Base-Base interactions energy: -890.295
where: short stacking energy: -380.291
Base-Backbone interact. energy: -0.148
local terms energy: -368.772853
where:
bonds (distance) C4'-P energy: -68.768
bonds (distance) P-C4' energy: -60.294
flat angles C4'-P-C4' energy: -78.906
flat angles P-C4'-P energy: -56.903
tors. eta vs tors. theta energy: -103.902
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: 3, replica: 1
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1224.988954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.988954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.480138 (E_RNA)
where:
Base-Base interactions energy: -861.525
where: short stacking energy: -348.586
Base-Backbone interact. energy: -0.611
local terms energy: -365.344278
where:
bonds (distance) C4'-P energy: -75.871
bonds (distance) P-C4' energy: -62.607
flat angles C4'-P-C4' energy: -74.221
flat angles P-C4'-P energy: -52.995
tors. eta vs tors. theta energy: -99.650
Dist. restrs. and SS energy: 2.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1200.236114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.236114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.221129 (E_RNA)
where:
Base-Base interactions energy: -845.258
where: short stacking energy: -353.048
Base-Backbone interact. energy: 0.903
local terms energy: -356.865311
where:
bonds (distance) C4'-P energy: -62.403
bonds (distance) P-C4' energy: -67.559
flat angles C4'-P-C4' energy: -69.696
flat angles P-C4'-P energy: -56.613
tors. eta vs tors. theta energy: -100.594
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -1169.892870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.892870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.982135 (E_RNA)
where:
Base-Base interactions energy: -824.470
where: short stacking energy: -345.513
Base-Backbone interact. energy: -0.804
local terms energy: -345.707848
where:
bonds (distance) C4'-P energy: -65.178
bonds (distance) P-C4' energy: -55.391
flat angles C4'-P-C4' energy: -74.766
flat angles P-C4'-P energy: -50.592
tors. eta vs tors. theta energy: -99.781
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: 4
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -1142.868844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.868844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.333485 (E_RNA)
where:
Base-Base interactions energy: -795.548
where: short stacking energy: -334.626
Base-Backbone interact. energy: -0.009
local terms energy: -351.776357
where:
bonds (distance) C4'-P energy: -59.219
bonds (distance) P-C4' energy: -66.940
flat angles C4'-P-C4' energy: -73.945
flat angles P-C4'-P energy: -51.152
tors. eta vs tors. theta energy: -100.521
Dist. restrs. and SS energy: 4.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -1130.096367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.096367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.555552 (E_RNA)
where:
Base-Base interactions energy: -787.748
where: short stacking energy: -330.020
Base-Backbone interact. energy: -1.117
local terms energy: -343.690727
where:
bonds (distance) C4'-P energy: -56.124
bonds (distance) P-C4' energy: -62.988
flat angles C4'-P-C4' energy: -76.315
flat angles P-C4'-P energy: -50.572
tors. eta vs tors. theta energy: -97.692
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -1087.890752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.890752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.417595 (E_RNA)
where:
Base-Base interactions energy: -769.328
where: short stacking energy: -308.902
Base-Backbone interact. energy: -0.651
local terms energy: -321.438118
where:
bonds (distance) C4'-P energy: -51.496
bonds (distance) P-C4' energy: -63.140
flat angles C4'-P-C4' energy: -63.855
flat angles P-C4'-P energy: -42.979
tors. eta vs tors. theta energy: -99.969
Dist. restrs. and SS energy: 3.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -1030.530165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.530165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.033763 (E_RNA)
where:
Base-Base interactions energy: -743.635
where: short stacking energy: -299.401
Base-Backbone interact. energy: -0.933
local terms energy: -292.465139
where:
bonds (distance) C4'-P energy: -51.318
bonds (distance) P-C4' energy: -52.500
flat angles C4'-P-C4' energy: -67.445
flat angles P-C4'-P energy: -35.149
tors. eta vs tors. theta energy: -86.053
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -1043.831754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.831754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.386286 (E_RNA)
where:
Base-Base interactions energy: -747.212
where: short stacking energy: -301.363
Base-Backbone interact. energy: -0.337
local terms energy: -298.837377
where:
bonds (distance) C4'-P energy: -70.716
bonds (distance) P-C4' energy: -47.041
flat angles C4'-P-C4' energy: -57.633
flat angles P-C4'-P energy: -39.402
tors. eta vs tors. theta energy: -84.046
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1299.660031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.660031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.856300 (E_RNA)
where:
Base-Base interactions energy: -909.484
where: short stacking energy: -384.321
Base-Backbone interact. energy: 0.146
local terms energy: -392.518105
where:
bonds (distance) C4'-P energy: -64.329
bonds (distance) P-C4' energy: -73.991
flat angles C4'-P-C4' energy: -78.416
flat angles P-C4'-P energy: -57.648
tors. eta vs tors. theta energy: -118.134
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1251.695194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.695194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.189419 (E_RNA)
where:
Base-Base interactions energy: -888.853
where: short stacking energy: -370.356
Base-Backbone interact. energy: -0.886
local terms energy: -364.449617
where:
bonds (distance) C4'-P energy: -64.843
bonds (distance) P-C4' energy: -61.812
flat angles C4'-P-C4' energy: -78.593
flat angles P-C4'-P energy: -48.451
tors. eta vs tors. theta energy: -110.751
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1228.267600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.267600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.096442 (E_RNA)
where:
Base-Base interactions energy: -853.994
where: short stacking energy: -358.509
Base-Backbone interact. energy: -0.641
local terms energy: -376.461127
where:
bonds (distance) C4'-P energy: -73.595
bonds (distance) P-C4' energy: -66.841
flat angles C4'-P-C4' energy: -74.200
flat angles P-C4'-P energy: -49.590
tors. eta vs tors. theta energy: -112.235
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1231.613134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.613134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.951574 (E_RNA)
where:
Base-Base interactions energy: -876.155
where: short stacking energy: -365.185
Base-Backbone interact. energy: -1.039
local terms energy: -356.757498
where:
bonds (distance) C4'-P energy: -57.008
bonds (distance) P-C4' energy: -67.017
flat angles C4'-P-C4' energy: -72.134
flat angles P-C4'-P energy: -52.867
tors. eta vs tors. theta energy: -107.732
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: 5, replica: 2
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -1172.416461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.416461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.740391 (E_RNA)
where:
Base-Base interactions energy: -836.672
where: short stacking energy: -338.916
Base-Backbone interact. energy: -1.191
local terms energy: -335.877701
where:
bonds (distance) C4'-P energy: -54.632
bonds (distance) P-C4' energy: -65.056
flat angles C4'-P-C4' energy: -72.121
flat angles P-C4'-P energy: -48.040
tors. eta vs tors. theta energy: -96.028
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -1138.085225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.085225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.797019 (E_RNA)
where:
Base-Base interactions energy: -829.637
where: short stacking energy: -331.617
Base-Backbone interact. energy: -0.442
local terms energy: -309.724209
where:
bonds (distance) C4'-P energy: -51.546
bonds (distance) P-C4' energy: -51.458
flat angles C4'-P-C4' energy: -73.480
flat angles P-C4'-P energy: -41.731
tors. eta vs tors. theta energy: -91.510
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -1123.684580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.684580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.010547 (E_RNA)
where:
Base-Base interactions energy: -794.464
where: short stacking energy: -320.381
Base-Backbone interact. energy: -1.554
local terms energy: -330.992015
where:
bonds (distance) C4'-P energy: -55.231
bonds (distance) P-C4' energy: -64.502
flat angles C4'-P-C4' energy: -68.377
flat angles P-C4'-P energy: -43.065
tors. eta vs tors. theta energy: -99.816
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: 8, replica: 8
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -1096.105148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.105148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.146065 (E_RNA)
where:
Base-Base interactions energy: -796.314
where: short stacking energy: -314.964
Base-Backbone interact. energy: -0.036
local terms energy: -301.795751
where:
bonds (distance) C4'-P energy: -44.138
bonds (distance) P-C4' energy: -51.920
flat angles C4'-P-C4' energy: -73.032
flat angles P-C4'-P energy: -40.267
tors. eta vs tors. theta energy: -92.439
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: 9, replica: 10
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -991.350570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.350570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.203939 (E_RNA)
where:
Base-Base interactions energy: -730.216
where: short stacking energy: -263.507
Base-Backbone interact. energy: 2.323
local terms energy: -266.310755
where:
bonds (distance) C4'-P energy: -45.351
bonds (distance) P-C4' energy: -48.558
flat angles C4'-P-C4' energy: -68.131
flat angles P-C4'-P energy: -37.974
tors. eta vs tors. theta energy: -66.297
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: 10, replica: 7
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -1031.967248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.967248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.019146 (E_RNA)
where:
Base-Base interactions energy: -759.258
where: short stacking energy: -301.034
Base-Backbone interact. energy: 1.905
local terms energy: -278.665814
where:
bonds (distance) C4'-P energy: -52.130
bonds (distance) P-C4' energy: -58.441
flat angles C4'-P-C4' energy: -63.786
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -78.419
Dist. restrs. and SS energy: 4.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1296.696159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.696159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.379310 (E_RNA)
where:
Base-Base interactions energy: -920.580
where: short stacking energy: -385.630
Base-Backbone interact. energy: -1.255
local terms energy: -377.544612
where:
bonds (distance) C4'-P energy: -61.902
bonds (distance) P-C4' energy: -76.063
flat angles C4'-P-C4' energy: -78.647
flat angles P-C4'-P energy: -51.389
tors. eta vs tors. theta energy: -109.544
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: 2, replica: 9
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1253.038997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.038997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.811640 (E_RNA)
where:
Base-Base interactions energy: -890.257
where: short stacking energy: -372.065
Base-Backbone interact. energy: 1.391
local terms energy: -365.946380
where:
bonds (distance) C4'-P energy: -60.274
bonds (distance) P-C4' energy: -66.203
flat angles C4'-P-C4' energy: -79.542
flat angles P-C4'-P energy: -51.212
tors. eta vs tors. theta energy: -108.716
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: 3, replica: 1
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1224.051453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.051453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.885823 (E_RNA)
where:
Base-Base interactions energy: -864.192
where: short stacking energy: -363.134
Base-Backbone interact. energy: -0.373
local terms energy: -361.320885
where:
bonds (distance) C4'-P energy: -70.416
bonds (distance) P-C4' energy: -61.130
flat angles C4'-P-C4' energy: -73.384
flat angles P-C4'-P energy: -54.181
tors. eta vs tors. theta energy: -102.209
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1241.799309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.799309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.984061 (E_RNA)
where:
Base-Base interactions energy: -878.143
where: short stacking energy: -357.138
Base-Backbone interact. energy: -2.134
local terms energy: -363.706198
where:
bonds (distance) C4'-P energy: -60.462
bonds (distance) P-C4' energy: -70.424
flat angles C4'-P-C4' energy: -68.022
flat angles P-C4'-P energy: -61.832
tors. eta vs tors. theta energy: -102.965
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: 6
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1151.459355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.459355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.864327 (E_RNA)
where:
Base-Base interactions energy: -835.801
where: short stacking energy: -342.546
Base-Backbone interact. energy: -0.505
local terms energy: -317.558030
where:
bonds (distance) C4'-P energy: -52.972
bonds (distance) P-C4' energy: -51.455
flat angles C4'-P-C4' energy: -64.794
flat angles P-C4'-P energy: -50.098
tors. eta vs tors. theta energy: -98.239
Dist. restrs. and SS energy: 2.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -1156.163327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.163327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.657362 (E_RNA)
where:
Base-Base interactions energy: -805.817
where: short stacking energy: -332.331
Base-Backbone interact. energy: -2.239
local terms energy: -350.601417
where:
bonds (distance) C4'-P energy: -60.117
bonds (distance) P-C4' energy: -71.406
flat angles C4'-P-C4' energy: -68.611
flat angles P-C4'-P energy: -51.826
tors. eta vs tors. theta energy: -98.642
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -1101.291343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.291343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.325888 (E_RNA)
where:
Base-Base interactions energy: -773.984
where: short stacking energy: -318.778
Base-Backbone interact. energy: -0.172
local terms energy: -329.169425
where:
bonds (distance) C4'-P energy: -60.456
bonds (distance) P-C4' energy: -57.511
flat angles C4'-P-C4' energy: -68.504
flat angles P-C4'-P energy: -47.612
tors. eta vs tors. theta energy: -95.086
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -1090.486554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.486554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.336920 (E_RNA)
where:
Base-Base interactions energy: -817.474
where: short stacking energy: -324.401
Base-Backbone interact. energy: 0.380
local terms energy: -276.243071
where:
bonds (distance) C4'-P energy: -41.763
bonds (distance) P-C4' energy: -63.174
flat angles C4'-P-C4' energy: -62.958
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -83.626
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: 9, replica: 7
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -1055.421708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.421708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.115438 (E_RNA)
where:
Base-Base interactions energy: -758.028
where: short stacking energy: -303.251
Base-Backbone interact. energy: 0.771
local terms energy: -304.858225
where:
bonds (distance) C4'-P energy: -54.832
bonds (distance) P-C4' energy: -54.511
flat angles C4'-P-C4' energy: -57.338
flat angles P-C4'-P energy: -52.411
tors. eta vs tors. theta energy: -85.766
Dist. restrs. and SS energy: 6.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -950.441015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.441015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.221660 (E_RNA)
where:
Base-Base interactions energy: -693.370
where: short stacking energy: -272.384
Base-Backbone interact. energy: 0.702
local terms energy: -266.553894
where:
bonds (distance) C4'-P energy: -35.071
bonds (distance) P-C4' energy: -62.041
flat angles C4'-P-C4' energy: -65.131
flat angles P-C4'-P energy: -36.671
tors. eta vs tors. theta energy: -67.640
Dist. restrs. and SS energy: 8.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1288.071632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.071632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.435338 (E_RNA)
where:
Base-Base interactions energy: -915.663
where: short stacking energy: -376.470
Base-Backbone interact. energy: -0.027
local terms energy: -373.745221
where:
bonds (distance) C4'-P energy: -68.964
bonds (distance) P-C4' energy: -76.282
flat angles C4'-P-C4' energy: -67.879
flat angles P-C4'-P energy: -54.237
tors. eta vs tors. theta energy: -106.384
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: 2, replica: 9
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -1265.327516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.327516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.146034 (E_RNA)
where:
Base-Base interactions energy: -879.998
where: short stacking energy: -370.628
Base-Backbone interact. energy: -0.687
local terms energy: -386.461399
where:
bonds (distance) C4'-P energy: -70.482
bonds (distance) P-C4' energy: -67.442
flat angles C4'-P-C4' energy: -83.573
flat angles P-C4'-P energy: -58.152
tors. eta vs tors. theta energy: -106.813
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1230.257075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.257075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.234002 (E_RNA)
where:
Base-Base interactions energy: -872.284
where: short stacking energy: -373.827
Base-Backbone interact. energy: -0.223
local terms energy: -359.726736
where:
bonds (distance) C4'-P energy: -63.669
bonds (distance) P-C4' energy: -59.516
flat angles C4'-P-C4' energy: -80.087
flat angles P-C4'-P energy: -45.631
tors. eta vs tors. theta energy: -110.824
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1230.025486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.025486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.159726 (E_RNA)
where:
Base-Base interactions energy: -889.976
where: short stacking energy: -356.286
Base-Backbone interact. energy: -1.135
local terms energy: -341.048372
where:
bonds (distance) C4'-P energy: -51.206
bonds (distance) P-C4' energy: -66.565
flat angles C4'-P-C4' energy: -70.908
flat angles P-C4'-P energy: -48.297
tors. eta vs tors. theta energy: -104.073
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1176.805300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.805300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.129408 (E_RNA)
where:
Base-Base interactions energy: -843.710
where: short stacking energy: -343.685
Base-Backbone interact. energy: -0.369
local terms energy: -335.050413
where:
bonds (distance) C4'-P energy: -62.024
bonds (distance) P-C4' energy: -55.727
flat angles C4'-P-C4' energy: -68.270
flat angles P-C4'-P energy: -47.815
tors. eta vs tors. theta energy: -101.215
Dist. restrs. and SS energy: 2.324 (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: 4
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -1129.474605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.474605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.600315 (E_RNA)
where:
Base-Base interactions energy: -788.416
where: short stacking energy: -319.377
Base-Backbone interact. energy: -1.805
local terms energy: -341.379419
where:
bonds (distance) C4'-P energy: -65.767
bonds (distance) P-C4' energy: -65.982
flat angles C4'-P-C4' energy: -67.974
flat angles P-C4'-P energy: -48.620
tors. eta vs tors. theta energy: -93.037
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -1099.653809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.653809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.352399 (E_RNA)
where:
Base-Base interactions energy: -771.727
where: short stacking energy: -319.716
Base-Backbone interact. energy: -1.221
local terms energy: -328.404287
where:
bonds (distance) C4'-P energy: -66.891
bonds (distance) P-C4' energy: -60.479
flat angles C4'-P-C4' energy: -71.642
flat angles P-C4'-P energy: -43.024
tors. eta vs tors. theta energy: -86.369
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -1078.043638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.043638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.748225 (E_RNA)
where:
Base-Base interactions energy: -797.275
where: short stacking energy: -320.700
Base-Backbone interact. energy: -0.187
local terms energy: -282.286146
where:
bonds (distance) C4'-P energy: -35.800
bonds (distance) P-C4' energy: -42.021
flat angles C4'-P-C4' energy: -70.168
flat angles P-C4'-P energy: -44.759
tors. eta vs tors. theta energy: -89.538
Dist. restrs. and SS energy: 1.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -1053.423269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.423269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.627386 (E_RNA)
where:
Base-Base interactions energy: -761.109
where: short stacking energy: -298.529
Base-Backbone interact. energy: -0.603
local terms energy: -294.914884
where:
bonds (distance) C4'-P energy: -52.406
bonds (distance) P-C4' energy: -57.915
flat angles C4'-P-C4' energy: -55.285
flat angles P-C4'-P energy: -42.909
tors. eta vs tors. theta energy: -86.400
Dist. restrs. and SS energy: 3.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -933.269758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.269758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.965477 (E_RNA)
where:
Base-Base interactions energy: -682.948
where: short stacking energy: -282.880
Base-Backbone interact. energy: -2.227
local terms energy: -258.790155
where:
bonds (distance) C4'-P energy: -50.458
bonds (distance) P-C4' energy: -42.237
flat angles C4'-P-C4' energy: -68.813
flat angles P-C4'-P energy: -29.281
tors. eta vs tors. theta energy: -68.000
Dist. restrs. and SS energy: 10.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1295.690117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.690117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.749441 (E_RNA)
where:
Base-Base interactions energy: -916.922
where: short stacking energy: -385.331
Base-Backbone interact. energy: -0.154
local terms energy: -380.674379
where:
bonds (distance) C4'-P energy: -59.950
bonds (distance) P-C4' energy: -73.952
flat angles C4'-P-C4' energy: -74.530
flat angles P-C4'-P energy: -57.103
tors. eta vs tors. theta energy: -115.140
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1259.571452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.571452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.485145 (E_RNA)
where:
Base-Base interactions energy: -881.003
where: short stacking energy: -367.813
Base-Backbone interact. energy: -0.333
local terms energy: -380.148521
where:
bonds (distance) C4'-P energy: -59.330
bonds (distance) P-C4' energy: -71.834
flat angles C4'-P-C4' energy: -78.028
flat angles P-C4'-P energy: -56.993
tors. eta vs tors. theta energy: -113.963
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1242.322173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.322173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.607811 (E_RNA)
where:
Base-Base interactions energy: -871.401
where: short stacking energy: -363.664
Base-Backbone interact. energy: -0.552
local terms energy: -372.654371
where:
bonds (distance) C4'-P energy: -63.984
bonds (distance) P-C4' energy: -66.502
flat angles C4'-P-C4' energy: -79.331
flat angles P-C4'-P energy: -51.969
tors. eta vs tors. theta energy: -110.868
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1209.393641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.393641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.465325 (E_RNA)
where:
Base-Base interactions energy: -860.917
where: short stacking energy: -353.847
Base-Backbone interact. energy: -0.079
local terms energy: -352.469191
where:
bonds (distance) C4'-P energy: -58.432
bonds (distance) P-C4' energy: -71.450
flat angles C4'-P-C4' energy: -80.567
flat angles P-C4'-P energy: -44.975
tors. eta vs tors. theta energy: -97.046
Dist. restrs. and SS energy: 4.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -1174.077465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.077465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.787801 (E_RNA)
where:
Base-Base interactions energy: -835.071
where: short stacking energy: -350.320
Base-Backbone interact. energy: -1.048
local terms energy: -341.896825
where:
bonds (distance) C4'-P energy: -56.658
bonds (distance) P-C4' energy: -63.469
flat angles C4'-P-C4' energy: -69.248
flat angles P-C4'-P energy: -50.361
tors. eta vs tors. theta energy: -102.161
Dist. restrs. and SS energy: 3.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -1147.285884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.285884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.596950 (E_RNA)
where:
Base-Base interactions energy: -812.486
where: short stacking energy: -330.646
Base-Backbone interact. energy: -1.376
local terms energy: -335.734385
where:
bonds (distance) C4'-P energy: -61.460
bonds (distance) P-C4' energy: -71.128
flat angles C4'-P-C4' energy: -68.637
flat angles P-C4'-P energy: -34.493
tors. eta vs tors. theta energy: -100.017
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: 7, replica: 2
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -1106.338093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.338093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.887634 (E_RNA)
where:
Base-Base interactions energy: -784.949
where: short stacking energy: -322.732
Base-Backbone interact. energy: -0.739
local terms energy: -323.200056
where:
bonds (distance) C4'-P energy: -42.828
bonds (distance) P-C4' energy: -60.292
flat angles C4'-P-C4' energy: -69.149
flat angles P-C4'-P energy: -53.978
tors. eta vs tors. theta energy: -96.953
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -1095.993493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.993493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.385441 (E_RNA)
where:
Base-Base interactions energy: -791.771
where: short stacking energy: -317.391
Base-Backbone interact. energy: -0.674
local terms energy: -305.940676
where:
bonds (distance) C4'-P energy: -59.866
bonds (distance) P-C4' energy: -48.674
flat angles C4'-P-C4' energy: -72.877
flat angles P-C4'-P energy: -40.101
tors. eta vs tors. theta energy: -84.422
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: 9, replica: 7
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -1040.311543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.311543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.948851 (E_RNA)
where:
Base-Base interactions energy: -725.771
where: short stacking energy: -286.138
Base-Backbone interact. energy: -0.663
local terms energy: -316.515103
where:
bonds (distance) C4'-P energy: -55.371
bonds (distance) P-C4' energy: -56.125
flat angles C4'-P-C4' energy: -66.147
flat angles P-C4'-P energy: -55.531
tors. eta vs tors. theta energy: -83.341
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -948.684945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.684945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.184712 (E_RNA)
where:
Base-Base interactions energy: -702.042
where: short stacking energy: -270.373
Base-Backbone interact. energy: -0.759
local terms energy: -253.383932
where:
bonds (distance) C4'-P energy: -49.735
bonds (distance) P-C4' energy: -37.640
flat angles C4'-P-C4' energy: -64.280
flat angles P-C4'-P energy: -33.547
tors. eta vs tors. theta energy: -68.183
Dist. restrs. and SS energy: 7.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1269.787622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.787622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.851969 (E_RNA)
where:
Base-Base interactions energy: -886.188
where: short stacking energy: -371.419
Base-Backbone interact. energy: -0.620
local terms energy: -385.043594
where:
bonds (distance) C4'-P energy: -69.427
bonds (distance) P-C4' energy: -70.391
flat angles C4'-P-C4' energy: -80.110
flat angles P-C4'-P energy: -51.959
tors. eta vs tors. theta energy: -113.157
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1278.015932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.015932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.779703 (E_RNA)
where:
Base-Base interactions energy: -910.146
where: short stacking energy: -381.852
Base-Backbone interact. energy: -1.073
local terms energy: -367.560737
where:
bonds (distance) C4'-P energy: -64.124
bonds (distance) P-C4' energy: -65.281
flat angles C4'-P-C4' energy: -76.577
flat angles P-C4'-P energy: -54.683
tors. eta vs tors. theta energy: -106.895
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: 3, replica: 9
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1231.459514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.459514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.932059 (E_RNA)
where:
Base-Base interactions energy: -875.524
where: short stacking energy: -357.746
Base-Backbone interact. energy: -2.790
local terms energy: -354.617801
where:
bonds (distance) C4'-P energy: -65.837
bonds (distance) P-C4' energy: -60.683
flat angles C4'-P-C4' energy: -75.283
flat angles P-C4'-P energy: -52.022
tors. eta vs tors. theta energy: -100.792
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: 4, replica: 1
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1204.074313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.074313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.793723 (E_RNA)
where:
Base-Base interactions energy: -843.964
where: short stacking energy: -346.224
Base-Backbone interact. energy: -0.061
local terms energy: -361.769047
where:
bonds (distance) C4'-P energy: -59.957
bonds (distance) P-C4' energy: -65.439
flat angles C4'-P-C4' energy: -80.551
flat angles P-C4'-P energy: -48.308
tors. eta vs tors. theta energy: -107.513
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: 5, replica: 4
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -1160.631529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.631529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.141827 (E_RNA)
where:
Base-Base interactions energy: -819.899
where: short stacking energy: -344.207
Base-Backbone interact. energy: -0.598
local terms energy: -341.915919
where:
bonds (distance) C4'-P energy: -51.160
bonds (distance) P-C4' energy: -63.526
flat angles C4'-P-C4' energy: -78.402
flat angles P-C4'-P energy: -50.740
tors. eta vs tors. theta energy: -98.089
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -1138.429661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.429661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.346412 (E_RNA)
where:
Base-Base interactions energy: -828.683
where: short stacking energy: -334.917
Base-Backbone interact. energy: -0.823
local terms energy: -310.840552
where:
bonds (distance) C4'-P energy: -47.136
bonds (distance) P-C4' energy: -51.814
flat angles C4'-P-C4' energy: -59.223
flat angles P-C4'-P energy: -54.043
tors. eta vs tors. theta energy: -98.625
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: 7, replica: 6
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -1102.028277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.028277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.424004 (E_RNA)
where:
Base-Base interactions energy: -794.561
where: short stacking energy: -324.633
Base-Backbone interact. energy: 1.371
local terms energy: -312.532316
where:
bonds (distance) C4'-P energy: -59.494
bonds (distance) P-C4' energy: -54.508
flat angles C4'-P-C4' energy: -68.987
flat angles P-C4'-P energy: -40.533
tors. eta vs tors. theta energy: -89.011
Dist. restrs. and SS energy: 3.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -1079.159370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.159370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.426160 (E_RNA)
where:
Base-Base interactions energy: -789.289
where: short stacking energy: -318.551
Base-Backbone interact. energy: 2.367
local terms energy: -297.504369
where:
bonds (distance) C4'-P energy: -53.374
bonds (distance) P-C4' energy: -54.607
flat angles C4'-P-C4' energy: -60.305
flat angles P-C4'-P energy: -40.982
tors. eta vs tors. theta energy: -88.237
Dist. restrs. and SS energy: 5.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -1061.368684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.368684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.413913 (E_RNA)
where:
Base-Base interactions energy: -756.326
where: short stacking energy: -300.026
Base-Backbone interact. energy: 2.808
local terms energy: -310.754274
where:
bonds (distance) C4'-P energy: -61.731
bonds (distance) P-C4' energy: -61.016
flat angles C4'-P-C4' energy: -61.503
flat angles P-C4'-P energy: -46.437
tors. eta vs tors. theta energy: -80.067
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -973.979479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.979479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.046717 (E_RNA)
where:
Base-Base interactions energy: -704.338
where: short stacking energy: -283.500
Base-Backbone interact. energy: 4.671
local terms energy: -280.379780
where:
bonds (distance) C4'-P energy: -51.918
bonds (distance) P-C4' energy: -53.660
flat angles C4'-P-C4' energy: -68.002
flat angles P-C4'-P energy: -41.745
tors. eta vs tors. theta energy: -65.055
Dist. restrs. and SS energy: 6.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1298.763644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.763644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.993775 (E_RNA)
where:
Base-Base interactions energy: -911.952
where: short stacking energy: -384.321
Base-Backbone interact. energy: -1.460
local terms energy: -387.581675
where:
bonds (distance) C4'-P energy: -67.295
bonds (distance) P-C4' energy: -67.558
flat angles C4'-P-C4' energy: -78.393
flat angles P-C4'-P energy: -60.228
tors. eta vs tors. theta energy: -114.108
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1254.083207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.083207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.129067 (E_RNA)
where:
Base-Base interactions energy: -889.170
where: short stacking energy: -373.141
Base-Backbone interact. energy: -0.456
local terms energy: -366.503908
where:
bonds (distance) C4'-P energy: -59.303
bonds (distance) P-C4' energy: -71.311
flat angles C4'-P-C4' energy: -76.780
flat angles P-C4'-P energy: -48.129
tors. eta vs tors. theta energy: -110.981
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1225.697941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.697941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.653821 (E_RNA)
where:
Base-Base interactions energy: -878.778
where: short stacking energy: -368.004
Base-Backbone interact. energy: -0.676
local terms energy: -348.199696
where:
bonds (distance) C4'-P energy: -59.969
bonds (distance) P-C4' energy: -59.320
flat angles C4'-P-C4' energy: -74.900
flat angles P-C4'-P energy: -49.163
tors. eta vs tors. theta energy: -104.848
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -1225.382026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.382026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.270012 (E_RNA)
where:
Base-Base interactions energy: -868.795
where: short stacking energy: -367.762
Base-Backbone interact. energy: -0.793
local terms energy: -358.682170
where:
bonds (distance) C4'-P energy: -68.785
bonds (distance) P-C4' energy: -61.309
flat angles C4'-P-C4' energy: -77.996
flat angles P-C4'-P energy: -42.419
tors. eta vs tors. theta energy: -108.173
Dist. restrs. and SS energy: 2.888 (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: 4
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1158.100851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.100851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.926172 (E_RNA)
where:
Base-Base interactions energy: -814.022
where: short stacking energy: -336.326
Base-Backbone interact. energy: 1.091
local terms energy: -347.883607
where:
bonds (distance) C4'-P energy: -58.902
bonds (distance) P-C4' energy: -62.638
flat angles C4'-P-C4' energy: -77.894
flat angles P-C4'-P energy: -52.523
tors. eta vs tors. theta energy: -95.927
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -1141.710634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.710634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.391668 (E_RNA)
where:
Base-Base interactions energy: -811.696
where: short stacking energy: -332.844
Base-Backbone interact. energy: 1.640
local terms energy: -333.336149
where:
bonds (distance) C4'-P energy: -64.629
bonds (distance) P-C4' energy: -54.905
flat angles C4'-P-C4' energy: -70.503
flat angles P-C4'-P energy: -51.876
tors. eta vs tors. theta energy: -91.423
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -1099.596023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.596023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.472514 (E_RNA)
where:
Base-Base interactions energy: -772.914
where: short stacking energy: -309.407
Base-Backbone interact. energy: -0.089
local terms energy: -330.469356
where:
bonds (distance) C4'-P energy: -60.157
bonds (distance) P-C4' energy: -55.798
flat angles C4'-P-C4' energy: -70.854
flat angles P-C4'-P energy: -48.948
tors. eta vs tors. theta energy: -94.713
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -1089.484332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.484332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.763168 (E_RNA)
where:
Base-Base interactions energy: -790.280
where: short stacking energy: -317.899
Base-Backbone interact. energy: -0.132
local terms energy: -304.350447
where:
bonds (distance) C4'-P energy: -48.515
bonds (distance) P-C4' energy: -48.233
flat angles C4'-P-C4' energy: -73.774
flat angles P-C4'-P energy: -43.477
tors. eta vs tors. theta energy: -90.351
Dist. restrs. and SS energy: 5.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -1071.495666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.495666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.185274 (E_RNA)
where:
Base-Base interactions energy: -771.861
where: short stacking energy: -300.930
Base-Backbone interact. energy: -0.315
local terms energy: -302.009481
where:
bonds (distance) C4'-P energy: -54.217
bonds (distance) P-C4' energy: -53.067
flat angles C4'-P-C4' energy: -64.350
flat angles P-C4'-P energy: -41.055
tors. eta vs tors. theta energy: -89.320
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: 10, replica: 10
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -968.109895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.109895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.947954 (E_RNA)
where:
Base-Base interactions energy: -702.555
where: short stacking energy: -276.294
Base-Backbone interact. energy: -1.900
local terms energy: -269.493214
where:
bonds (distance) C4'-P energy: -47.135
bonds (distance) P-C4' energy: -51.300
flat angles C4'-P-C4' energy: -55.444
flat angles P-C4'-P energy: -39.837
tors. eta vs tors. theta energy: -75.777
Dist. restrs. and SS energy: 5.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1310.751918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.751918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.624933 (E_RNA)
where:
Base-Base interactions energy: -939.568
where: short stacking energy: -393.752
Base-Backbone interact. energy: -1.417
local terms energy: -371.640284
where:
bonds (distance) C4'-P energy: -69.573
bonds (distance) P-C4' energy: -50.301
flat angles C4'-P-C4' energy: -78.733
flat angles P-C4'-P energy: -58.490
tors. eta vs tors. theta energy: -114.543
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: 2, replica: 3
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1272.707350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.707350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.884078 (E_RNA)
where:
Base-Base interactions energy: -909.297
where: short stacking energy: -373.377
Base-Backbone interact. energy: -1.215
local terms energy: -363.371912
where:
bonds (distance) C4'-P energy: -64.705
bonds (distance) P-C4' energy: -62.913
flat angles C4'-P-C4' energy: -76.110
flat angles P-C4'-P energy: -52.821
tors. eta vs tors. theta energy: -106.823
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1242.433518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.433518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.359570 (E_RNA)
where:
Base-Base interactions energy: -886.286
where: short stacking energy: -372.862
Base-Backbone interact. energy: -2.255
local terms energy: -356.818085
where:
bonds (distance) C4'-P energy: -59.460
bonds (distance) P-C4' energy: -56.905
flat angles C4'-P-C4' energy: -77.888
flat angles P-C4'-P energy: -50.811
tors. eta vs tors. theta energy: -111.753
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1200.990864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.990864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.731134 (E_RNA)
where:
Base-Base interactions energy: -855.401
where: short stacking energy: -345.859
Base-Backbone interact. energy: 0.925
local terms energy: -349.254482
where:
bonds (distance) C4'-P energy: -69.625
bonds (distance) P-C4' energy: -70.313
flat angles C4'-P-C4' energy: -76.388
flat angles P-C4'-P energy: -37.513
tors. eta vs tors. theta energy: -95.415
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -1159.861473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.861473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.242820 (E_RNA)
where:
Base-Base interactions energy: -817.942
where: short stacking energy: -333.492
Base-Backbone interact. energy: -0.306
local terms energy: -342.994832
where:
bonds (distance) C4'-P energy: -58.216
bonds (distance) P-C4' energy: -64.479
flat angles C4'-P-C4' energy: -69.702
flat angles P-C4'-P energy: -53.602
tors. eta vs tors. theta energy: -96.997
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -1128.828308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.828308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.041640 (E_RNA)
where:
Base-Base interactions energy: -811.997
where: short stacking energy: -338.714
Base-Backbone interact. energy: -0.815
local terms energy: -318.229850
where:
bonds (distance) C4'-P energy: -48.580
bonds (distance) P-C4' energy: -54.653
flat angles C4'-P-C4' energy: -67.583
flat angles P-C4'-P energy: -49.764
tors. eta vs tors. theta energy: -97.649
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -1102.254479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.254479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.376291 (E_RNA)
where:
Base-Base interactions energy: -786.811
where: short stacking energy: -308.053
Base-Backbone interact. energy: -0.384
local terms energy: -317.181473
where:
bonds (distance) C4'-P energy: -61.290
bonds (distance) P-C4' energy: -54.871
flat angles C4'-P-C4' energy: -62.882
flat angles P-C4'-P energy: -46.289
tors. eta vs tors. theta energy: -91.849
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -1084.174189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.174189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.517049 (E_RNA)
where:
Base-Base interactions energy: -783.871
where: short stacking energy: -298.946
Base-Backbone interact. energy: -0.942
local terms energy: -302.703865
where:
bonds (distance) C4'-P energy: -55.529
bonds (distance) P-C4' energy: -59.748
flat angles C4'-P-C4' energy: -60.875
flat angles P-C4'-P energy: -39.688
tors. eta vs tors. theta energy: -86.865
Dist. restrs. and SS energy: 3.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -1067.537122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.537122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.292167 (E_RNA)
where:
Base-Base interactions energy: -770.741
where: short stacking energy: -308.307
Base-Backbone interact. energy: -0.347
local terms energy: -302.203837
where:
bonds (distance) C4'-P energy: -51.972
bonds (distance) P-C4' energy: -53.995
flat angles C4'-P-C4' energy: -66.153
flat angles P-C4'-P energy: -40.371
tors. eta vs tors. theta energy: -89.712
Dist. restrs. and SS energy: 5.755 (S_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: 201
Temperature: 1.350000
Total energy: -994.144361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.144361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.375866 (E_RNA)
where:
Base-Base interactions energy: -714.709
where: short stacking energy: -274.516
Base-Backbone interact. energy: -0.543
local terms energy: -282.124219
where:
bonds (distance) C4'-P energy: -43.977
bonds (distance) P-C4' energy: -59.110
flat angles C4'-P-C4' energy: -59.744
flat angles P-C4'-P energy: -43.542
tors. eta vs tors. theta energy: -75.751
Dist. restrs. and SS energy: 3.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1302.019596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.019596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.154926 (E_RNA)
where:
Base-Base interactions energy: -921.337
where: short stacking energy: -398.352
Base-Backbone interact. energy: -2.261
local terms energy: -380.556595
where:
bonds (distance) C4'-P energy: -46.914
bonds (distance) P-C4' energy: -73.341
flat angles C4'-P-C4' energy: -86.287
flat angles P-C4'-P energy: -56.790
tors. eta vs tors. theta energy: -117.223
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: 2, replica: 3
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1286.768759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.768759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.489684 (E_RNA)
where:
Base-Base interactions energy: -930.817
where: short stacking energy: -386.172
Base-Backbone interact. energy: -1.227
local terms energy: -356.445356
where:
bonds (distance) C4'-P energy: -56.201
bonds (distance) P-C4' energy: -63.503
flat angles C4'-P-C4' energy: -72.689
flat angles P-C4'-P energy: -50.264
tors. eta vs tors. theta energy: -113.789
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1229.895430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.895430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.736079 (E_RNA)
where:
Base-Base interactions energy: -899.821
where: short stacking energy: -363.823
Base-Backbone interact. energy: -0.067
local terms energy: -331.848559
where:
bonds (distance) C4'-P energy: -63.143
bonds (distance) P-C4' energy: -52.142
flat angles C4'-P-C4' energy: -72.479
flat angles P-C4'-P energy: -39.986
tors. eta vs tors. theta energy: -104.099
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1240.443043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.443043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.122062 (E_RNA)
where:
Base-Base interactions energy: -870.220
where: short stacking energy: -364.944
Base-Backbone interact. energy: -1.858
local terms energy: -370.043937
where:
bonds (distance) C4'-P energy: -75.106
bonds (distance) P-C4' energy: -60.723
flat angles C4'-P-C4' energy: -73.448
flat angles P-C4'-P energy: -48.367
tors. eta vs tors. theta energy: -112.400
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: 5, replica: 4
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1159.330627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.330627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.554862 (E_RNA)
where:
Base-Base interactions energy: -825.889
where: short stacking energy: -339.756
Base-Backbone interact. energy: -0.422
local terms energy: -335.560895
where:
bonds (distance) C4'-P energy: -60.232
bonds (distance) P-C4' energy: -62.469
flat angles C4'-P-C4' energy: -68.848
flat angles P-C4'-P energy: -44.930
tors. eta vs tors. theta energy: -99.082
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -1152.202590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.202590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.061888 (E_RNA)
where:
Base-Base interactions energy: -828.395
where: short stacking energy: -341.792
Base-Backbone interact. energy: -0.117
local terms energy: -325.550118
where:
bonds (distance) C4'-P energy: -62.147
bonds (distance) P-C4' energy: -58.214
flat angles C4'-P-C4' energy: -61.709
flat angles P-C4'-P energy: -42.539
tors. eta vs tors. theta energy: -100.941
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -1141.876152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.876152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.454374 (E_RNA)
where:
Base-Base interactions energy: -810.690
where: short stacking energy: -342.161
Base-Backbone interact. energy: -1.304
local terms energy: -332.460809
where:
bonds (distance) C4'-P energy: -54.219
bonds (distance) P-C4' energy: -54.609
flat angles C4'-P-C4' energy: -74.036
flat angles P-C4'-P energy: -51.835
tors. eta vs tors. theta energy: -97.762
Dist. restrs. and SS energy: 2.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -1091.659628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.659628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.283551 (E_RNA)
where:
Base-Base interactions energy: -772.134
where: short stacking energy: -313.436
Base-Backbone interact. energy: -0.321
local terms energy: -322.828349
where:
bonds (distance) C4'-P energy: -54.384
bonds (distance) P-C4' energy: -64.841
flat angles C4'-P-C4' energy: -72.512
flat angles P-C4'-P energy: -47.271
tors. eta vs tors. theta energy: -83.820
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -1072.279611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.279611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.732516 (E_RNA)
where:
Base-Base interactions energy: -768.845
where: short stacking energy: -297.041
Base-Backbone interact. energy: 4.468
local terms energy: -310.365088
where:
bonds (distance) C4'-P energy: -59.148
bonds (distance) P-C4' energy: -53.218
flat angles C4'-P-C4' energy: -65.079
flat angles P-C4'-P energy: -42.473
tors. eta vs tors. theta energy: -90.448
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -1002.944573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.944573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.836693 (E_RNA)
where:
Base-Base interactions energy: -707.245
where: short stacking energy: -287.170
Base-Backbone interact. energy: -1.542
local terms energy: -300.049701
where:
bonds (distance) C4'-P energy: -56.923
bonds (distance) P-C4' energy: -52.912
flat angles C4'-P-C4' energy: -55.172
flat angles P-C4'-P energy: -45.475
tors. eta vs tors. theta energy: -89.569
Dist. restrs. and SS energy: 5.892 (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: 5
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1303.927686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.927686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.822016 (E_RNA)
where:
Base-Base interactions energy: -930.544
where: short stacking energy: -390.719
Base-Backbone interact. energy: 0.739
local terms energy: -376.017936
where:
bonds (distance) C4'-P energy: -63.114
bonds (distance) P-C4' energy: -72.705
flat angles C4'-P-C4' energy: -77.369
flat angles P-C4'-P energy: -54.929
tors. eta vs tors. theta energy: -107.901
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1281.316751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.316751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.910326 (E_RNA)
where:
Base-Base interactions energy: -915.014
where: short stacking energy: -377.739
Base-Backbone interact. energy: -0.831
local terms energy: -367.065793
where:
bonds (distance) C4'-P energy: -59.370
bonds (distance) P-C4' energy: -61.234
flat angles C4'-P-C4' energy: -77.100
flat angles P-C4'-P energy: -55.078
tors. eta vs tors. theta energy: -114.284
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -1241.377670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.377670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.896952 (E_RNA)
where:
Base-Base interactions energy: -875.345
where: short stacking energy: -351.056
Base-Backbone interact. energy: 1.351
local terms energy: -369.902381
where:
bonds (distance) C4'-P energy: -62.148
bonds (distance) P-C4' energy: -71.000
flat angles C4'-P-C4' energy: -75.831
flat angles P-C4'-P energy: -56.404
tors. eta vs tors. theta energy: -104.519
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: 4, replica: 9
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1228.663906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.663906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.365985 (E_RNA)
where:
Base-Base interactions energy: -859.439
where: short stacking energy: -357.216
Base-Backbone interact. energy: -1.704
local terms energy: -369.223441
where:
bonds (distance) C4'-P energy: -60.694
bonds (distance) P-C4' energy: -70.257
flat angles C4'-P-C4' energy: -81.930
flat angles P-C4'-P energy: -54.104
tors. eta vs tors. theta energy: -102.238
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1155.523404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.523404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.370911 (E_RNA)
where:
Base-Base interactions energy: -816.841
where: short stacking energy: -340.316
Base-Backbone interact. energy: -0.527
local terms energy: -342.003544
where:
bonds (distance) C4'-P energy: -58.021
bonds (distance) P-C4' energy: -66.272
flat angles C4'-P-C4' energy: -73.295
flat angles P-C4'-P energy: -45.180
tors. eta vs tors. theta energy: -99.236
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: 6, replica: 7
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -1128.227962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.227962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.631759 (E_RNA)
where:
Base-Base interactions energy: -804.934
where: short stacking energy: -317.051
Base-Backbone interact. energy: -0.402
local terms energy: -325.295133
where:
bonds (distance) C4'-P energy: -57.276
bonds (distance) P-C4' energy: -50.395
flat angles C4'-P-C4' energy: -71.207
flat angles P-C4'-P energy: -51.752
tors. eta vs tors. theta energy: -94.665
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -1095.714376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.714376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.746979 (E_RNA)
where:
Base-Base interactions energy: -796.991
where: short stacking energy: -326.340
Base-Backbone interact. energy: -1.372
local terms energy: -300.383942
where:
bonds (distance) C4'-P energy: -46.819
bonds (distance) P-C4' energy: -59.474
flat angles C4'-P-C4' energy: -65.509
flat angles P-C4'-P energy: -37.406
tors. eta vs tors. theta energy: -91.176
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -1070.394571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.394571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.796510 (E_RNA)
where:
Base-Base interactions energy: -755.903
where: short stacking energy: -292.922
Base-Backbone interact. energy: -2.273
local terms energy: -315.620154
where:
bonds (distance) C4'-P energy: -56.004
bonds (distance) P-C4' energy: -61.768
flat angles C4'-P-C4' energy: -64.081
flat angles P-C4'-P energy: -46.930
tors. eta vs tors. theta energy: -86.838
Dist. restrs. and SS energy: 3.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -1024.288935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.288935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.759668 (E_RNA)
where:
Base-Base interactions energy: -751.986
where: short stacking energy: -301.315
Base-Backbone interact. energy: -1.144
local terms energy: -286.946243
where:
bonds (distance) C4'-P energy: -53.303
bonds (distance) P-C4' energy: -33.975
flat angles C4'-P-C4' energy: -69.231
flat angles P-C4'-P energy: -41.152
tors. eta vs tors. theta energy: -89.285
Dist. restrs. and SS energy: 8.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.316 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -974.229411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.229411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.118058 (E_RNA)
where:
Base-Base interactions energy: -723.594
where: short stacking energy: -272.089
Base-Backbone interact. energy: 3.262
local terms energy: -259.786175
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -52.499
flat angles C4'-P-C4' energy: -63.151
flat angles P-C4'-P energy: -42.469
tors. eta vs tors. theta energy: -76.938
Dist. restrs. and SS energy: 5.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1292.521996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.521996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.078181 (E_RNA)
where:
Base-Base interactions energy: -918.821
where: short stacking energy: -383.587
Base-Backbone interact. energy: 1.295
local terms energy: -376.551722
where:
bonds (distance) C4'-P energy: -59.285
bonds (distance) P-C4' energy: -72.499
flat angles C4'-P-C4' energy: -77.284
flat angles P-C4'-P energy: -58.010
tors. eta vs tors. theta energy: -109.474
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1265.654944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.654944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.068372 (E_RNA)
where:
Base-Base interactions energy: -908.093
where: short stacking energy: -387.736
Base-Backbone interact. energy: -0.593
local terms energy: -359.381906
where:
bonds (distance) C4'-P energy: -60.117
bonds (distance) P-C4' energy: -58.504
flat angles C4'-P-C4' energy: -77.029
flat angles P-C4'-P energy: -56.323
tors. eta vs tors. theta energy: -107.409
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1238.797997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.797997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.830620 (E_RNA)
where:
Base-Base interactions energy: -884.097
where: short stacking energy: -368.324
Base-Backbone interact. energy: -1.410
local terms energy: -355.621364
where:
bonds (distance) C4'-P energy: -63.003
bonds (distance) P-C4' energy: -63.879
flat angles C4'-P-C4' energy: -64.948
flat angles P-C4'-P energy: -53.520
tors. eta vs tors. theta energy: -110.271
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1211.077321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.077321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.614158 (E_RNA)
where:
Base-Base interactions energy: -861.156
where: short stacking energy: -359.261
Base-Backbone interact. energy: -0.966
local terms energy: -351.492080
where:
bonds (distance) C4'-P energy: -62.217
bonds (distance) P-C4' energy: -61.807
flat angles C4'-P-C4' energy: -73.465
flat angles P-C4'-P energy: -50.184
tors. eta vs tors. theta energy: -103.819
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -1175.911281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.911281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.123124 (E_RNA)
where:
Base-Base interactions energy: -832.539
where: short stacking energy: -349.829
Base-Backbone interact. energy: -0.794
local terms energy: -344.790536
where:
bonds (distance) C4'-P energy: -57.234
bonds (distance) P-C4' energy: -62.829
flat angles C4'-P-C4' energy: -78.048
flat angles P-C4'-P energy: -43.149
tors. eta vs tors. theta energy: -103.530
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -1140.591945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.578048 (E_RNA)
where:
Base-Base interactions energy: -807.904
where: short stacking energy: -333.446
Base-Backbone interact. energy: -1.489
local terms energy: -336.185362
where:
bonds (distance) C4'-P energy: -61.824
bonds (distance) P-C4' energy: -60.688
flat angles C4'-P-C4' energy: -77.343
flat angles P-C4'-P energy: -40.250
tors. eta vs tors. theta energy: -96.081
Dist. restrs. and SS energy: 4.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -1105.757579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.757579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.614553 (E_RNA)
where:
Base-Base interactions energy: -806.545
where: short stacking energy: -333.534
Base-Backbone interact. energy: -0.389
local terms energy: -301.680869
where:
bonds (distance) C4'-P energy: -57.136
bonds (distance) P-C4' energy: -46.468
flat angles C4'-P-C4' energy: -61.049
flat angles P-C4'-P energy: -42.384
tors. eta vs tors. theta energy: -94.643
Dist. restrs. and SS energy: 2.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -1075.775424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.775424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.805884 (E_RNA)
where:
Base-Base interactions energy: -783.267
where: short stacking energy: -317.586
Base-Backbone interact. energy: -0.035
local terms energy: -294.503940
where:
bonds (distance) C4'-P energy: -40.097
bonds (distance) P-C4' energy: -58.651
flat angles C4'-P-C4' energy: -61.411
flat angles P-C4'-P energy: -46.353
tors. eta vs tors. theta energy: -87.991
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -1076.807154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.807154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.372143 (E_RNA)
where:
Base-Base interactions energy: -748.907
where: short stacking energy: -298.011
Base-Backbone interact. energy: -1.139
local terms energy: -328.406638
where:
bonds (distance) C4'-P energy: -56.431
bonds (distance) P-C4' energy: -58.616
flat angles C4'-P-C4' energy: -73.691
flat angles P-C4'-P energy: -47.513
tors. eta vs tors. theta energy: -92.155
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -971.952853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.952853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.972832 (E_RNA)
where:
Base-Base interactions energy: -722.387
where: short stacking energy: -282.447
Base-Backbone interact. energy: 0.831
local terms energy: -264.417098
where:
bonds (distance) C4'-P energy: -48.988
bonds (distance) P-C4' energy: -44.295
flat angles C4'-P-C4' energy: -62.326
flat angles P-C4'-P energy: -38.864
tors. eta vs tors. theta energy: -69.945
Dist. restrs. and SS energy: 14.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1286.557381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.557381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.155351 (E_RNA)
where:
Base-Base interactions energy: -917.541
where: short stacking energy: -366.937
Base-Backbone interact. energy: -1.272
local terms energy: -369.342304
where:
bonds (distance) C4'-P energy: -66.877
bonds (distance) P-C4' energy: -64.552
flat angles C4'-P-C4' energy: -74.623
flat angles P-C4'-P energy: -56.806
tors. eta vs tors. theta energy: -106.485
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1273.024199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.024199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.295239 (E_RNA)
where:
Base-Base interactions energy: -899.514
where: short stacking energy: -364.687
Base-Backbone interact. energy: -0.460
local terms energy: -375.320743
where:
bonds (distance) C4'-P energy: -65.167
bonds (distance) P-C4' energy: -61.179
flat angles C4'-P-C4' energy: -77.261
flat angles P-C4'-P energy: -59.540
tors. eta vs tors. theta energy: -112.174
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1231.824187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.824187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.658448 (E_RNA)
where:
Base-Base interactions energy: -858.622
where: short stacking energy: -359.067
Base-Backbone interact. energy: -1.268
local terms energy: -374.744223
where:
bonds (distance) C4'-P energy: -65.608
bonds (distance) P-C4' energy: -68.321
flat angles C4'-P-C4' energy: -77.933
flat angles P-C4'-P energy: -58.611
tors. eta vs tors. theta energy: -104.271
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1213.230071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.230071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.075711 (E_RNA)
where:
Base-Base interactions energy: -865.593
where: short stacking energy: -351.886
Base-Backbone interact. energy: -0.814
local terms energy: -348.668662
where:
bonds (distance) C4'-P energy: -52.576
bonds (distance) P-C4' energy: -62.501
flat angles C4'-P-C4' energy: -72.075
flat angles P-C4'-P energy: -56.290
tors. eta vs tors. theta energy: -105.228
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1160.029321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.029321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.414102 (E_RNA)
where:
Base-Base interactions energy: -825.179
where: short stacking energy: -320.961
Base-Backbone interact. energy: -1.920
local terms energy: -335.315145
where:
bonds (distance) C4'-P energy: -52.423
bonds (distance) P-C4' energy: -63.349
flat angles C4'-P-C4' energy: -69.541
flat angles P-C4'-P energy: -54.833
tors. eta vs tors. theta energy: -95.169
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -1168.493179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.493179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.232531 (E_RNA)
where:
Base-Base interactions energy: -847.846
where: short stacking energy: -345.168
Base-Backbone interact. energy: -1.874
local terms energy: -320.512899
where:
bonds (distance) C4'-P energy: -54.981
bonds (distance) P-C4' energy: -58.768
flat angles C4'-P-C4' energy: -71.866
flat angles P-C4'-P energy: -42.251
tors. eta vs tors. theta energy: -92.647
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -1126.426038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.426038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.979146 (E_RNA)
where:
Base-Base interactions energy: -808.481
where: short stacking energy: -321.568
Base-Backbone interact. energy: -0.532
local terms energy: -319.965871
where:
bonds (distance) C4'-P energy: -59.330
bonds (distance) P-C4' energy: -55.444
flat angles C4'-P-C4' energy: -61.383
flat angles P-C4'-P energy: -52.858
tors. eta vs tors. theta energy: -90.951
Dist. restrs. and SS energy: 2.553 (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: 205
Temperature: 1.250000
Total energy: -1096.555340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.555340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.331851 (E_RNA)
where:
Base-Base interactions energy: -773.841
where: short stacking energy: -317.548
Base-Backbone interact. energy: 2.651
local terms energy: -328.141720
where:
bonds (distance) C4'-P energy: -56.653
bonds (distance) P-C4' energy: -57.835
flat angles C4'-P-C4' energy: -72.444
flat angles P-C4'-P energy: -42.555
tors. eta vs tors. theta energy: -98.654
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: 9, replica: 8
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -1080.733784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.733784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.971221 (E_RNA)
where:
Base-Base interactions energy: -785.062
where: short stacking energy: -306.917
Base-Backbone interact. energy: 0.458
local terms energy: -299.366950
where:
bonds (distance) C4'-P energy: -37.426
bonds (distance) P-C4' energy: -67.452
flat angles C4'-P-C4' energy: -62.770
flat angles P-C4'-P energy: -43.394
tors. eta vs tors. theta energy: -88.326
Dist. restrs. and SS energy: 3.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -941.835625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.835625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.270858 (E_RNA)
where:
Base-Base interactions energy: -656.264
where: short stacking energy: -264.243
Base-Backbone interact. energy: -1.580
local terms energy: -292.427021
where:
bonds (distance) C4'-P energy: -63.552
bonds (distance) P-C4' energy: -63.946
flat angles C4'-P-C4' energy: -54.018
flat angles P-C4'-P energy: -36.904
tors. eta vs tors. theta energy: -74.007
Dist. restrs. and SS energy: 8.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1300.464895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.464895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.259342 (E_RNA)
where:
Base-Base interactions energy: -920.641
where: short stacking energy: -390.043
Base-Backbone interact. energy: -1.208
local terms energy: -381.410029
where:
bonds (distance) C4'-P energy: -63.754
bonds (distance) P-C4' energy: -70.886
flat angles C4'-P-C4' energy: -80.075
flat angles P-C4'-P energy: -54.232
tors. eta vs tors. theta energy: -112.463
Dist. restrs. and SS energy: 2.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1278.062426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.062426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.123564 (E_RNA)
where:
Base-Base interactions energy: -908.916
where: short stacking energy: -377.116
Base-Backbone interact. energy: -1.833
local terms energy: -369.374936
where:
bonds (distance) C4'-P energy: -62.360
bonds (distance) P-C4' energy: -64.857
flat angles C4'-P-C4' energy: -81.271
flat angles P-C4'-P energy: -53.945
tors. eta vs tors. theta energy: -106.942
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1217.445070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.445070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.331496 (E_RNA)
where:
Base-Base interactions energy: -869.133
where: short stacking energy: -363.848
Base-Backbone interact. energy: -0.489
local terms energy: -350.709739
where:
bonds (distance) C4'-P energy: -58.938
bonds (distance) P-C4' energy: -59.945
flat angles C4'-P-C4' energy: -69.713
flat angles P-C4'-P energy: -55.101
tors. eta vs tors. theta energy: -107.013
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1199.684998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.684998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.918579 (E_RNA)
where:
Base-Base interactions energy: -838.163
where: short stacking energy: -357.596
Base-Backbone interact. energy: -1.040
local terms energy: -362.715880
where:
bonds (distance) C4'-P energy: -62.790
bonds (distance) P-C4' energy: -64.080
flat angles C4'-P-C4' energy: -75.198
flat angles P-C4'-P energy: -55.195
tors. eta vs tors. theta energy: -105.452
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -1167.334946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.334946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.483166 (E_RNA)
where:
Base-Base interactions energy: -829.694
where: short stacking energy: -344.581
Base-Backbone interact. energy: -0.562
local terms energy: -339.226792
where:
bonds (distance) C4'-P energy: -57.271
bonds (distance) P-C4' energy: -68.432
flat angles C4'-P-C4' energy: -67.256
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -97.496
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: 6, replica: 2
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -1137.737496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.737496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.311596 (E_RNA)
where:
Base-Base interactions energy: -824.675
where: short stacking energy: -341.953
Base-Backbone interact. energy: -0.945
local terms energy: -313.691524
where:
bonds (distance) C4'-P energy: -42.916
bonds (distance) P-C4' energy: -49.759
flat angles C4'-P-C4' energy: -78.173
flat angles P-C4'-P energy: -48.017
tors. eta vs tors. theta energy: -94.827
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -1129.379198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.379198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.791505 (E_RNA)
where:
Base-Base interactions energy: -807.834
where: short stacking energy: -334.985
Base-Backbone interact. energy: -0.343
local terms energy: -325.613822
where:
bonds (distance) C4'-P energy: -51.343
bonds (distance) P-C4' energy: -68.367
flat angles C4'-P-C4' energy: -67.888
flat angles P-C4'-P energy: -45.291
tors. eta vs tors. theta energy: -92.723
Dist. restrs. and SS energy: 4.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -1104.731976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.731976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.537544 (E_RNA)
where:
Base-Base interactions energy: -790.534
where: short stacking energy: -319.310
Base-Backbone interact. energy: -0.943
local terms energy: -317.060282
where:
bonds (distance) C4'-P energy: -55.327
bonds (distance) P-C4' energy: -72.672
flat angles C4'-P-C4' energy: -73.349
flat angles P-C4'-P energy: -33.049
tors. eta vs tors. theta energy: -82.663
Dist. restrs. and SS energy: 3.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -1041.627317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.627317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.778596 (E_RNA)
where:
Base-Base interactions energy: -751.555
where: short stacking energy: -301.964
Base-Backbone interact. energy: 0.632
local terms energy: -293.856189
where:
bonds (distance) C4'-P energy: -49.009
bonds (distance) P-C4' energy: -45.097
flat angles C4'-P-C4' energy: -70.520
flat angles P-C4'-P energy: -48.408
tors. eta vs tors. theta energy: -80.823
Dist. restrs. and SS energy: 3.151 (S_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: 206
Temperature: 1.350000
Total energy: -945.544356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.544356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.418105 (E_RNA)
where:
Base-Base interactions energy: -695.952
where: short stacking energy: -267.206
Base-Backbone interact. energy: -0.155
local terms energy: -259.311648
where:
bonds (distance) C4'-P energy: -40.378
bonds (distance) P-C4' energy: -63.786
flat angles C4'-P-C4' energy: -46.123
flat angles P-C4'-P energy: -38.666
tors. eta vs tors. theta energy: -70.358
Dist. restrs. and SS energy: 9.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1306.531032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.531032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.932356 (E_RNA)
where:
Base-Base interactions energy: -920.351
where: short stacking energy: -384.328
Base-Backbone interact. energy: -0.281
local terms energy: -387.300828
where:
bonds (distance) C4'-P energy: -72.145
bonds (distance) P-C4' energy: -69.423
flat angles C4'-P-C4' energy: -76.531
flat angles P-C4'-P energy: -56.566
tors. eta vs tors. theta energy: -112.636
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: 2, replica: 9
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1250.284017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.284017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.445358 (E_RNA)
where:
Base-Base interactions energy: -892.784
where: short stacking energy: -378.989
Base-Backbone interact. energy: -1.419
local terms energy: -358.242047
where:
bonds (distance) C4'-P energy: -55.773
bonds (distance) P-C4' energy: -72.289
flat angles C4'-P-C4' energy: -70.804
flat angles P-C4'-P energy: -52.727
tors. eta vs tors. theta energy: -106.650
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: 3, replica: 3
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -1245.625993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.625993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.601804 (E_RNA)
where:
Base-Base interactions energy: -881.993
where: short stacking energy: -359.614
Base-Backbone interact. energy: -1.521
local terms energy: -364.088050
where:
bonds (distance) C4'-P energy: -59.162
bonds (distance) P-C4' energy: -65.089
flat angles C4'-P-C4' energy: -80.592
flat angles P-C4'-P energy: -51.708
tors. eta vs tors. theta energy: -107.537
Dist. restrs. and SS energy: 1.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1195.847642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.847642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.426977 (E_RNA)
where:
Base-Base interactions energy: -842.093
where: short stacking energy: -358.918
Base-Backbone interact. energy: -1.046
local terms energy: -354.288127
where:
bonds (distance) C4'-P energy: -55.363
bonds (distance) P-C4' energy: -60.244
flat angles C4'-P-C4' energy: -80.388
flat angles P-C4'-P energy: -53.812
tors. eta vs tors. theta energy: -104.481
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -1176.206629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.206629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.642470 (E_RNA)
where:
Base-Base interactions energy: -844.067
where: short stacking energy: -344.266
Base-Backbone interact. energy: -0.533
local terms energy: -334.195907
where:
bonds (distance) C4'-P energy: -51.477
bonds (distance) P-C4' energy: -65.536
flat angles C4'-P-C4' energy: -73.300
flat angles P-C4'-P energy: -46.032
tors. eta vs tors. theta energy: -97.850
Dist. restrs. and SS energy: 2.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -1148.240901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.240901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.803500 (E_RNA)
where:
Base-Base interactions energy: -820.557
where: short stacking energy: -344.322
Base-Backbone interact. energy: -2.360
local terms energy: -327.886853
where:
bonds (distance) C4'-P energy: -57.653
bonds (distance) P-C4' energy: -56.878
flat angles C4'-P-C4' energy: -73.034
flat angles P-C4'-P energy: -42.147
tors. eta vs tors. theta energy: -98.175
Dist. restrs. and SS energy: 2.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -1130.817826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.817826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.246480 (E_RNA)
where:
Base-Base interactions energy: -815.929
where: short stacking energy: -319.607
Base-Backbone interact. energy: 0.042
local terms energy: -316.359443
where:
bonds (distance) C4'-P energy: -55.650
bonds (distance) P-C4' energy: -58.219
flat angles C4'-P-C4' energy: -67.807
flat angles P-C4'-P energy: -47.989
tors. eta vs tors. theta energy: -86.695
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -1095.483494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.483494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.218032 (E_RNA)
where:
Base-Base interactions energy: -783.672
where: short stacking energy: -307.628
Base-Backbone interact. energy: -1.123
local terms energy: -313.457557
where:
bonds (distance) C4'-P energy: -54.326
bonds (distance) P-C4' energy: -58.412
flat angles C4'-P-C4' energy: -63.683
flat angles P-C4'-P energy: -51.236
tors. eta vs tors. theta energy: -85.801
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -1075.164756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.164756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.492036 (E_RNA)
where:
Base-Base interactions energy: -787.700
where: short stacking energy: -310.115
Base-Backbone interact. energy: 0.343
local terms energy: -290.134893
where:
bonds (distance) C4'-P energy: -46.183
bonds (distance) P-C4' energy: -44.399
flat angles C4'-P-C4' energy: -61.813
flat angles P-C4'-P energy: -40.026
tors. eta vs tors. theta energy: -97.713
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -951.192014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.192014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.313461 (E_RNA)
where:
Base-Base interactions energy: -663.404
where: short stacking energy: -271.893
Base-Backbone interact. energy: -1.415
local terms energy: -290.494685
where:
bonds (distance) C4'-P energy: -56.119
bonds (distance) P-C4' energy: -59.675
flat angles C4'-P-C4' energy: -59.711
flat angles P-C4'-P energy: -43.192
tors. eta vs tors. theta energy: -71.798
Dist. restrs. and SS energy: 4.121 (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: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1289.924730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.924730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.566086 (E_RNA)
where:
Base-Base interactions energy: -928.402
where: short stacking energy: -381.197
Base-Backbone interact. energy: -1.922
local terms energy: -361.241296
where:
bonds (distance) C4'-P energy: -59.461
bonds (distance) P-C4' energy: -62.930
flat angles C4'-P-C4' energy: -77.914
flat angles P-C4'-P energy: -48.153
tors. eta vs tors. theta energy: -112.782
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1258.798604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.798604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.586232 (E_RNA)
where:
Base-Base interactions energy: -884.872
where: short stacking energy: -359.647
Base-Backbone interact. energy: -2.718
local terms energy: -372.995897
where:
bonds (distance) C4'-P energy: -63.883
bonds (distance) P-C4' energy: -71.189
flat angles C4'-P-C4' energy: -77.590
flat angles P-C4'-P energy: -54.810
tors. eta vs tors. theta energy: -105.524
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: 3, replica: 3
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1242.039233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.039233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.038404 (E_RNA)
where:
Base-Base interactions energy: -868.936
where: short stacking energy: -348.561
Base-Backbone interact. energy: -0.858
local terms energy: -373.244181
where:
bonds (distance) C4'-P energy: -67.182
bonds (distance) P-C4' energy: -64.384
flat angles C4'-P-C4' energy: -77.870
flat angles P-C4'-P energy: -59.459
tors. eta vs tors. theta energy: -104.351
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -1194.278205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.278205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.711897 (E_RNA)
where:
Base-Base interactions energy: -846.876
where: short stacking energy: -368.399
Base-Backbone interact. energy: -0.820
local terms energy: -349.016155
where:
bonds (distance) C4'-P energy: -56.142
bonds (distance) P-C4' energy: -62.088
flat angles C4'-P-C4' energy: -73.766
flat angles P-C4'-P energy: -51.523
tors. eta vs tors. theta energy: -105.498
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: 5, replica: 4
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -1166.562969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.562969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.077566 (E_RNA)
where:
Base-Base interactions energy: -829.400
where: short stacking energy: -336.839
Base-Backbone interact. energy: 1.104
local terms energy: -340.781817
where:
bonds (distance) C4'-P energy: -69.050
bonds (distance) P-C4' energy: -65.876
flat angles C4'-P-C4' energy: -68.727
flat angles P-C4'-P energy: -46.066
tors. eta vs tors. theta energy: -91.062
Dist. restrs. and SS energy: 2.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -1142.845633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.845633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.378762 (E_RNA)
where:
Base-Base interactions energy: -810.614
where: short stacking energy: -318.627
Base-Backbone interact. energy: -1.951
local terms energy: -332.814244
where:
bonds (distance) C4'-P energy: -66.487
bonds (distance) P-C4' energy: -54.577
flat angles C4'-P-C4' energy: -66.981
flat angles P-C4'-P energy: -46.690
tors. eta vs tors. theta energy: -98.079
Dist. restrs. and SS energy: 2.533 (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: 2
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -1135.023925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.023925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.764894 (E_RNA)
where:
Base-Base interactions energy: -793.132
where: short stacking energy: -315.755
Base-Backbone interact. energy: -0.528
local terms energy: -344.104973
where:
bonds (distance) C4'-P energy: -60.753
bonds (distance) P-C4' energy: -62.940
flat angles C4'-P-C4' energy: -75.694
flat angles P-C4'-P energy: -53.160
tors. eta vs tors. theta energy: -91.559
Dist. restrs. and SS energy: 2.741 (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: 8
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -1056.693377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.693377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.458951 (E_RNA)
where:
Base-Base interactions energy: -745.802
where: short stacking energy: -297.238
Base-Backbone interact. energy: -2.094
local terms energy: -311.563164
where:
bonds (distance) C4'-P energy: -54.851
bonds (distance) P-C4' energy: -54.470
flat angles C4'-P-C4' energy: -69.900
flat angles P-C4'-P energy: -49.313
tors. eta vs tors. theta energy: -83.030
Dist. restrs. and SS energy: 2.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -1068.678337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.678337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.419222 (E_RNA)
where:
Base-Base interactions energy: -781.668
where: short stacking energy: -306.193
Base-Backbone interact. energy: -0.910
local terms energy: -291.840815
where:
bonds (distance) C4'-P energy: -50.070
bonds (distance) P-C4' energy: -60.006
flat angles C4'-P-C4' energy: -68.803
flat angles P-C4'-P energy: -37.904
tors. eta vs tors. theta energy: -75.058
Dist. restrs. and SS energy: 5.741 (S_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: 208
Temperature: 1.350000
Total energy: -951.298727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.298727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.139318 (E_RNA)
where:
Base-Base interactions energy: -694.709
where: short stacking energy: -279.207
Base-Backbone interact. energy: -1.067
local terms energy: -262.363407
where:
bonds (distance) C4'-P energy: -55.944
bonds (distance) P-C4' energy: -47.863
flat angles C4'-P-C4' energy: -58.792
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -73.782
Dist. restrs. and SS energy: 6.841 (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: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1298.525125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.525125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.671152 (E_RNA)
where:
Base-Base interactions energy: -926.737
where: short stacking energy: -379.997
Base-Backbone interact. energy: -0.747
local terms energy: -372.187168
where:
bonds (distance) C4'-P energy: -72.609
bonds (distance) P-C4' energy: -63.263
flat angles C4'-P-C4' energy: -72.181
flat angles P-C4'-P energy: -56.992
tors. eta vs tors. theta energy: -107.143
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: 209
Temperature: 0.950000
Total energy: -1271.879247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.879247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.550727 (E_RNA)
where:
Base-Base interactions energy: -886.283
where: short stacking energy: -378.262
Base-Backbone interact. energy: 1.354
local terms energy: -388.621376
where:
bonds (distance) C4'-P energy: -72.312
bonds (distance) P-C4' energy: -78.457
flat angles C4'-P-C4' energy: -71.990
flat angles P-C4'-P energy: -53.692
tors. eta vs tors. theta energy: -112.170
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1220.953249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.953249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.115235 (E_RNA)
where:
Base-Base interactions energy: -860.510
where: short stacking energy: -348.866
Base-Backbone interact. energy: -0.680
local terms energy: -361.924748
where:
bonds (distance) C4'-P energy: -69.122
bonds (distance) P-C4' energy: -59.492
flat angles C4'-P-C4' energy: -75.442
flat angles P-C4'-P energy: -58.067
tors. eta vs tors. theta energy: -99.802
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1190.128505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.128505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.305700 (E_RNA)
where:
Base-Base interactions energy: -842.611
where: short stacking energy: -350.534
Base-Backbone interact. energy: -0.368
local terms energy: -348.326710
where:
bonds (distance) C4'-P energy: -55.594
bonds (distance) P-C4' energy: -55.865
flat angles C4'-P-C4' energy: -75.296
flat angles P-C4'-P energy: -55.420
tors. eta vs tors. theta energy: -106.152
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: 5, replica: 1
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1156.095991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.095991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.636545 (E_RNA)
where:
Base-Base interactions energy: -830.558
where: short stacking energy: -350.798
Base-Backbone interact. energy: 0.676
local terms energy: -329.754875
where:
bonds (distance) C4'-P energy: -58.642
bonds (distance) P-C4' energy: -57.352
flat angles C4'-P-C4' energy: -68.564
flat angles P-C4'-P energy: -51.145
tors. eta vs tors. theta energy: -94.051
Dist. restrs. and SS energy: 3.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -1165.650051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.650051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.903899 (E_RNA)
where:
Base-Base interactions energy: -816.560
where: short stacking energy: -338.349
Base-Backbone interact. energy: -1.489
local terms energy: -350.854334
where:
bonds (distance) C4'-P energy: -52.902
bonds (distance) P-C4' energy: -66.401
flat angles C4'-P-C4' energy: -73.817
flat angles P-C4'-P energy: -58.829
tors. eta vs tors. theta energy: -98.905
Dist. restrs. and SS energy: 3.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -1118.406352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.406352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.201089 (E_RNA)
where:
Base-Base interactions energy: -803.948
where: short stacking energy: -336.537
Base-Backbone interact. energy: -1.763
local terms energy: -315.490742
where:
bonds (distance) C4'-P energy: -40.472
bonds (distance) P-C4' energy: -60.674
flat angles C4'-P-C4' energy: -64.463
flat angles P-C4'-P energy: -56.557
tors. eta vs tors. theta energy: -93.324
Dist. restrs. and SS energy: 2.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -1107.381529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.381529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.632432 (E_RNA)
where:
Base-Base interactions energy: -816.808
where: short stacking energy: -336.427
Base-Backbone interact. energy: -0.642
local terms energy: -293.182427
where:
bonds (distance) C4'-P energy: -56.392
bonds (distance) P-C4' energy: -50.608
flat angles C4'-P-C4' energy: -62.235
flat angles P-C4'-P energy: -34.276
tors. eta vs tors. theta energy: -89.672
Dist. restrs. and SS energy: 3.251 (S_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: 209
Temperature: 1.300000
Total energy: -1019.783026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.783026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.010645 (E_RNA)
where:
Base-Base interactions energy: -726.852
where: short stacking energy: -264.087
Base-Backbone interact. energy: -0.156
local terms energy: -297.002734
where:
bonds (distance) C4'-P energy: -61.317
bonds (distance) P-C4' energy: -69.267
flat angles C4'-P-C4' energy: -55.201
flat angles P-C4'-P energy: -36.798
tors. eta vs tors. theta energy: -74.420
Dist. restrs. and SS energy: 4.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -983.275101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.275101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.109377 (E_RNA)
where:
Base-Base interactions energy: -694.083
where: short stacking energy: -271.624
Base-Backbone interact. energy: -2.027
local terms energy: -291.998645
where:
bonds (distance) C4'-P energy: -58.363
bonds (distance) P-C4' energy: -52.454
flat angles C4'-P-C4' energy: -70.603
flat angles P-C4'-P energy: -37.211
tors. eta vs tors. theta energy: -73.368
Dist. restrs. and SS energy: 4.834 (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: 5
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1302.846760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.846760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.352764 (E_RNA)
where:
Base-Base interactions energy: -925.112
where: short stacking energy: -370.422
Base-Backbone interact. energy: -1.535
local terms energy: -377.705881
where:
bonds (distance) C4'-P energy: -72.441
bonds (distance) P-C4' energy: -77.424
flat angles C4'-P-C4' energy: -66.384
flat angles P-C4'-P energy: -53.252
tors. eta vs tors. theta energy: -108.205
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1260.483444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.483444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.887761 (E_RNA)
where:
Base-Base interactions energy: -898.304
where: short stacking energy: -376.040
Base-Backbone interact. energy: -1.473
local terms energy: -363.110920
where:
bonds (distance) C4'-P energy: -62.921
bonds (distance) P-C4' energy: -65.963
flat angles C4'-P-C4' energy: -76.843
flat angles P-C4'-P energy: -53.542
tors. eta vs tors. theta energy: -103.843
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1223.680628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.680628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.840828 (E_RNA)
where:
Base-Base interactions energy: -863.350
where: short stacking energy: -360.558
Base-Backbone interact. energy: 0.546
local terms energy: -363.037069
where:
bonds (distance) C4'-P energy: -62.335
bonds (distance) P-C4' energy: -63.030
flat angles C4'-P-C4' energy: -79.161
flat angles P-C4'-P energy: -53.110
tors. eta vs tors. theta energy: -105.401
Dist. restrs. and SS energy: 2.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1208.598843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.598843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.415298 (E_RNA)
where:
Base-Base interactions energy: -848.718
where: short stacking energy: -356.777
Base-Backbone interact. energy: -1.720
local terms energy: -360.770175
where:
bonds (distance) C4'-P energy: -60.064
bonds (distance) P-C4' energy: -74.677
flat angles C4'-P-C4' energy: -78.788
flat angles P-C4'-P energy: -40.363
tors. eta vs tors. theta energy: -106.878
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -1187.085359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.085359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.528971 (E_RNA)
where:
Base-Base interactions energy: -824.705
where: short stacking energy: -347.353
Base-Backbone interact. energy: -0.734
local terms energy: -366.090200
where:
bonds (distance) C4'-P energy: -56.527
bonds (distance) P-C4' energy: -74.496
flat angles C4'-P-C4' energy: -79.896
flat angles P-C4'-P energy: -57.623
tors. eta vs tors. theta energy: -97.548
Dist. restrs. and SS energy: 4.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -1163.309800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.309800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.799006 (E_RNA)
where:
Base-Base interactions energy: -839.532
where: short stacking energy: -331.914
Base-Backbone interact. energy: -0.862
local terms energy: -325.404986
where:
bonds (distance) C4'-P energy: -45.127
bonds (distance) P-C4' energy: -66.563
flat angles C4'-P-C4' energy: -74.257
flat angles P-C4'-P energy: -52.211
tors. eta vs tors. theta energy: -87.248
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -1117.495505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.495505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.595747 (E_RNA)
where:
Base-Base interactions energy: -805.255
where: short stacking energy: -323.262
Base-Backbone interact. energy: -0.234
local terms energy: -314.601326
where:
bonds (distance) C4'-P energy: -53.118
bonds (distance) P-C4' energy: -54.906
flat angles C4'-P-C4' energy: -75.973
flat angles P-C4'-P energy: -41.690
tors. eta vs tors. theta energy: -88.915
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -1112.508550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.508550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.676639 (E_RNA)
where:
Base-Base interactions energy: -786.945
where: short stacking energy: -313.038
Base-Backbone interact. energy: -1.231
local terms energy: -326.500973
where:
bonds (distance) C4'-P energy: -58.711
bonds (distance) P-C4' energy: -54.279
flat angles C4'-P-C4' energy: -67.155
flat angles P-C4'-P energy: -48.846
tors. eta vs tors. theta energy: -97.510
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: 9, replica: 10
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -975.191498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.191498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.164062 (E_RNA)
where:
Base-Base interactions energy: -698.364
where: short stacking energy: -276.686
Base-Backbone interact. energy: 0.187
local terms energy: -281.987106
where:
bonds (distance) C4'-P energy: -47.826
bonds (distance) P-C4' energy: -54.824
flat angles C4'-P-C4' energy: -65.416
flat angles P-C4'-P energy: -41.786
tors. eta vs tors. theta energy: -72.136
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: 10, replica: 6
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -1022.712725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.712725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.425137 (E_RNA)
where:
Base-Base interactions energy: -740.324
where: short stacking energy: -283.185
Base-Backbone interact. energy: 0.628
local terms energy: -286.728758
where:
bonds (distance) C4'-P energy: -53.742
bonds (distance) P-C4' energy: -60.115
flat angles C4'-P-C4' energy: -66.183
flat angles P-C4'-P energy: -37.848
tors. eta vs tors. theta energy: -68.840
Dist. restrs. and SS energy: 3.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1306.115976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.115976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.989178 (E_RNA)
where:
Base-Base interactions energy: -921.888
where: short stacking energy: -380.414
Base-Backbone interact. energy: -3.221
local terms energy: -382.880395
where:
bonds (distance) C4'-P energy: -69.217
bonds (distance) P-C4' energy: -74.103
flat angles C4'-P-C4' energy: -76.402
flat angles P-C4'-P energy: -48.488
tors. eta vs tors. theta energy: -114.670
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: 2, replica: 9
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1261.319838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.319838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.264800 (E_RNA)
where:
Base-Base interactions energy: -878.645
where: short stacking energy: -370.768
Base-Backbone interact. energy: -0.701
local terms energy: -383.918987
where:
bonds (distance) C4'-P energy: -73.767
bonds (distance) P-C4' energy: -73.230
flat angles C4'-P-C4' energy: -73.766
flat angles P-C4'-P energy: -55.045
tors. eta vs tors. theta energy: -108.111
Dist. restrs. and SS energy: 1.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1240.400807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.400807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.698987 (E_RNA)
where:
Base-Base interactions energy: -866.248
where: short stacking energy: -350.394
Base-Backbone interact. energy: -1.140
local terms energy: -375.310330
where:
bonds (distance) C4'-P energy: -65.171
bonds (distance) P-C4' energy: -65.921
flat angles C4'-P-C4' energy: -81.435
flat angles P-C4'-P energy: -60.423
tors. eta vs tors. theta energy: -102.361
Dist. restrs. and SS energy: 2.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1209.590072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.590072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.456528 (E_RNA)
where:
Base-Base interactions energy: -863.644
where: short stacking energy: -352.165
Base-Backbone interact. energy: -0.603
local terms energy: -347.209559
where:
bonds (distance) C4'-P energy: -61.691
bonds (distance) P-C4' energy: -68.845
flat angles C4'-P-C4' energy: -74.128
flat angles P-C4'-P energy: -42.511
tors. eta vs tors. theta energy: -100.034
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -1173.354690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.354690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.965296 (E_RNA)
where:
Base-Base interactions energy: -833.337
where: short stacking energy: -340.796
Base-Backbone interact. energy: 0.192
local terms energy: -343.436516
where:
bonds (distance) C4'-P energy: -63.194
bonds (distance) P-C4' energy: -62.405
flat angles C4'-P-C4' energy: -68.114
flat angles P-C4'-P energy: -56.127
tors. eta vs tors. theta energy: -93.597
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -1160.737926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.737926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.334482 (E_RNA)
where:
Base-Base interactions energy: -826.520
where: short stacking energy: -341.532
Base-Backbone interact. energy: 2.584
local terms energy: -340.399254
where:
bonds (distance) C4'-P energy: -58.929
bonds (distance) P-C4' energy: -56.578
flat angles C4'-P-C4' energy: -71.687
flat angles P-C4'-P energy: -52.681
tors. eta vs tors. theta energy: -100.524
Dist. restrs. and SS energy: 3.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -1121.980566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.980566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.090881 (E_RNA)
where:
Base-Base interactions energy: -804.051
where: short stacking energy: -322.036
Base-Backbone interact. energy: -0.734
local terms energy: -319.305822
where:
bonds (distance) C4'-P energy: -57.284
bonds (distance) P-C4' energy: -50.868
flat angles C4'-P-C4' energy: -72.524
flat angles P-C4'-P energy: -45.208
tors. eta vs tors. theta energy: -93.421
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -1002.174471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.174471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.596007 (E_RNA)
where:
Base-Base interactions energy: -714.056
where: short stacking energy: -288.999
Base-Backbone interact. energy: 6.817
local terms energy: -300.356706
where:
bonds (distance) C4'-P energy: -55.383
bonds (distance) P-C4' energy: -62.302
flat angles C4'-P-C4' energy: -61.804
flat angles P-C4'-P energy: -48.233
tors. eta vs tors. theta energy: -72.635
Dist. restrs. and SS energy: 5.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -1078.991510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.991510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.277023 (E_RNA)
where:
Base-Base interactions energy: -773.937
where: short stacking energy: -316.645
Base-Backbone interact. energy: -0.764
local terms energy: -306.576710
where:
bonds (distance) C4'-P energy: -53.617
bonds (distance) P-C4' energy: -54.315
flat angles C4'-P-C4' energy: -67.389
flat angles P-C4'-P energy: -40.542
tors. eta vs tors. theta energy: -90.714
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -995.097608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.097608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.933071 (E_RNA)
where:
Base-Base interactions energy: -723.101
where: short stacking energy: -283.183
Base-Backbone interact. energy: 0.371
local terms energy: -280.272036
where:
bonds (distance) C4'-P energy: -46.463
bonds (distance) P-C4' energy: -49.216
flat angles C4'-P-C4' energy: -57.026
flat angles P-C4'-P energy: -48.123
tors. eta vs tors. theta energy: -79.444
Dist. restrs. and SS energy: 6.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1293.080068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.080068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.048023 (E_RNA)
where:
Base-Base interactions energy: -912.952
where: short stacking energy: -371.589
Base-Backbone interact. energy: -0.873
local terms energy: -381.222444
where:
bonds (distance) C4'-P energy: -62.839
bonds (distance) P-C4' energy: -72.664
flat angles C4'-P-C4' energy: -78.629
flat angles P-C4'-P energy: -55.110
tors. eta vs tors. theta energy: -111.980
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1259.953344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.953344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.494599 (E_RNA)
where:
Base-Base interactions energy: -876.470
where: short stacking energy: -374.415
Base-Backbone interact. energy: -1.110
local terms energy: -384.914157
where:
bonds (distance) C4'-P energy: -70.004
bonds (distance) P-C4' energy: -72.715
flat angles C4'-P-C4' energy: -76.515
flat angles P-C4'-P energy: -55.510
tors. eta vs tors. theta energy: -110.170
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -1234.879163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.879163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.272622 (E_RNA)
where:
Base-Base interactions energy: -872.059
where: short stacking energy: -363.629
Base-Backbone interact. energy: -1.751
local terms energy: -363.462798
where:
bonds (distance) C4'-P energy: -65.654
bonds (distance) P-C4' energy: -68.213
flat angles C4'-P-C4' energy: -71.783
flat angles P-C4'-P energy: -52.189
tors. eta vs tors. theta energy: -105.624
Dist. restrs. and SS energy: 2.393 (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: 7
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -1201.536608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.536608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.307482 (E_RNA)
where:
Base-Base interactions energy: -856.850
where: short stacking energy: -351.112
Base-Backbone interact. energy: -0.540
local terms energy: -344.917772
where:
bonds (distance) C4'-P energy: -65.644
bonds (distance) P-C4' energy: -64.323
flat angles C4'-P-C4' energy: -72.438
flat angles P-C4'-P energy: -43.354
tors. eta vs tors. theta energy: -99.158
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: 5, replica: 1
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1169.771768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.771768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.945361 (E_RNA)
where:
Base-Base interactions energy: -824.465
where: short stacking energy: -340.725
Base-Backbone interact. energy: -1.387
local terms energy: -347.093742
where:
bonds (distance) C4'-P energy: -70.586
bonds (distance) P-C4' energy: -56.409
flat angles C4'-P-C4' energy: -79.076
flat angles P-C4'-P energy: -42.823
tors. eta vs tors. theta energy: -98.200
Dist. restrs. and SS energy: 3.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -1156.227017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.227017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.577859 (E_RNA)
where:
Base-Base interactions energy: -833.056
where: short stacking energy: -335.183
Base-Backbone interact. energy: -1.606
local terms energy: -323.916242
where:
bonds (distance) C4'-P energy: -57.104
bonds (distance) P-C4' energy: -58.354
flat angles C4'-P-C4' energy: -67.314
flat angles P-C4'-P energy: -43.365
tors. eta vs tors. theta energy: -97.779
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: 7, replica: 8
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -1098.666422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.666422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.680222 (E_RNA)
where:
Base-Base interactions energy: -772.794
where: short stacking energy: -312.339
Base-Backbone interact. energy: -0.658
local terms energy: -326.228904
where:
bonds (distance) C4'-P energy: -54.879
bonds (distance) P-C4' energy: -61.705
flat angles C4'-P-C4' energy: -79.387
flat angles P-C4'-P energy: -40.437
tors. eta vs tors. theta energy: -89.821
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: 8, replica: 10
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -1014.662443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.662443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.800652 (E_RNA)
where:
Base-Base interactions energy: -745.626
where: short stacking energy: -283.431
Base-Backbone interact. energy: 3.522
local terms energy: -277.696468
where:
bonds (distance) C4'-P energy: -45.594
bonds (distance) P-C4' energy: -56.795
flat angles C4'-P-C4' energy: -54.659
flat angles P-C4'-P energy: -47.114
tors. eta vs tors. theta energy: -73.534
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -1060.793458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.793458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.147260 (E_RNA)
where:
Base-Base interactions energy: -753.939
where: short stacking energy: -300.257
Base-Backbone interact. energy: 0.459
local terms energy: -311.667740
where:
bonds (distance) C4'-P energy: -42.634
bonds (distance) P-C4' energy: -62.186
flat angles C4'-P-C4' energy: -71.287
flat angles P-C4'-P energy: -49.660
tors. eta vs tors. theta energy: -85.901
Dist. restrs. and SS energy: 4.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -976.622941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.622941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.671070 (E_RNA)
where:
Base-Base interactions energy: -684.584
where: short stacking energy: -267.844
Base-Backbone interact. energy: 1.632
local terms energy: -297.718462
where:
bonds (distance) C4'-P energy: -46.549
bonds (distance) P-C4' energy: -59.362
flat angles C4'-P-C4' energy: -63.193
flat angles P-C4'-P energy: -49.427
tors. eta vs tors. theta energy: -79.188
Dist. restrs. and SS energy: 4.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1297.781264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.781264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.885156 (E_RNA)
where:
Base-Base interactions energy: -909.887
where: short stacking energy: -368.392
Base-Backbone interact. energy: -0.430
local terms energy: -388.568018
where:
bonds (distance) C4'-P energy: -63.472
bonds (distance) P-C4' energy: -75.364
flat angles C4'-P-C4' energy: -78.946
flat angles P-C4'-P energy: -62.126
tors. eta vs tors. theta energy: -108.660
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: 213
Temperature: 0.950000
Total energy: -1255.617586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.617586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.112306 (E_RNA)
where:
Base-Base interactions energy: -877.856
where: short stacking energy: -378.742
Base-Backbone interact. energy: 1.017
local terms energy: -380.272488
where:
bonds (distance) C4'-P energy: -56.059
bonds (distance) P-C4' energy: -76.465
flat angles C4'-P-C4' energy: -81.443
flat angles P-C4'-P energy: -57.552
tors. eta vs tors. theta energy: -108.754
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1218.175575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.175575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.294703 (E_RNA)
where:
Base-Base interactions energy: -865.627
where: short stacking energy: -354.217
Base-Backbone interact. energy: -1.164
local terms energy: -352.504099
where:
bonds (distance) C4'-P energy: -64.391
bonds (distance) P-C4' energy: -51.679
flat angles C4'-P-C4' energy: -74.605
flat angles P-C4'-P energy: -52.852
tors. eta vs tors. theta energy: -108.978
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: 4, replica: 7
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1208.890698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.890698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.440413 (E_RNA)
where:
Base-Base interactions energy: -854.844
where: short stacking energy: -340.101
Base-Backbone interact. energy: -1.069
local terms energy: -355.527714
where:
bonds (distance) C4'-P energy: -64.027
bonds (distance) P-C4' energy: -61.731
flat angles C4'-P-C4' energy: -76.952
flat angles P-C4'-P energy: -50.899
tors. eta vs tors. theta energy: -101.919
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -1151.589234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.589234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.964378 (E_RNA)
where:
Base-Base interactions energy: -819.900
where: short stacking energy: -329.884
Base-Backbone interact. energy: 2.229
local terms energy: -337.293591
where:
bonds (distance) C4'-P energy: -57.202
bonds (distance) P-C4' energy: -67.285
flat angles C4'-P-C4' energy: -67.797
flat angles P-C4'-P energy: -51.487
tors. eta vs tors. theta energy: -93.523
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: 6, replica: 4
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -1129.983352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.983352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.213617 (E_RNA)
where:
Base-Base interactions energy: -810.708
where: short stacking energy: -319.327
Base-Backbone interact. energy: -0.573
local terms energy: -320.947116
where:
bonds (distance) C4'-P energy: -57.060
bonds (distance) P-C4' energy: -55.681
flat angles C4'-P-C4' energy: -67.038
flat angles P-C4'-P energy: -49.824
tors. eta vs tors. theta energy: -91.343
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -1103.956884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.956884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.080747 (E_RNA)
where:
Base-Base interactions energy: -795.510
where: short stacking energy: -316.298
Base-Backbone interact. energy: 0.199
local terms energy: -310.769538
where:
bonds (distance) C4'-P energy: -57.178
bonds (distance) P-C4' energy: -63.106
flat angles C4'-P-C4' energy: -67.661
flat angles P-C4'-P energy: -38.423
tors. eta vs tors. theta energy: -84.402
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: 8, replica: 2
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -1102.128303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.128303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.426288 (E_RNA)
where:
Base-Base interactions energy: -778.457
where: short stacking energy: -307.490
Base-Backbone interact. energy: -1.241
local terms energy: -324.728675
where:
bonds (distance) C4'-P energy: -52.489
bonds (distance) P-C4' energy: -60.236
flat angles C4'-P-C4' energy: -73.348
flat angles P-C4'-P energy: -46.486
tors. eta vs tors. theta energy: -92.170
Dist. restrs. and SS energy: 2.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -988.800852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.800852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.394011 (E_RNA)
where:
Base-Base interactions energy: -713.206
where: short stacking energy: -273.779
Base-Backbone interact. energy: -0.352
local terms energy: -284.835887
where:
bonds (distance) C4'-P energy: -62.695
bonds (distance) P-C4' energy: -56.235
flat angles C4'-P-C4' energy: -63.307
flat angles P-C4'-P energy: -38.138
tors. eta vs tors. theta energy: -64.461
Dist. restrs. and SS energy: 9.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -1030.957901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.957901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.849837 (E_RNA)
where:
Base-Base interactions energy: -731.698
where: short stacking energy: -288.823
Base-Backbone interact. energy: -0.411
local terms energy: -304.740578
where:
bonds (distance) C4'-P energy: -52.135
bonds (distance) P-C4' energy: -56.735
flat angles C4'-P-C4' energy: -66.834
flat angles P-C4'-P energy: -44.641
tors. eta vs tors. theta energy: -84.396
Dist. restrs. and SS energy: 5.892 (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: 5
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1293.482062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.482062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.520125 (E_RNA)
where:
Base-Base interactions energy: -920.314
where: short stacking energy: -379.152
Base-Backbone interact. energy: -0.170
local terms energy: -375.036489
where:
bonds (distance) C4'-P energy: -70.230
bonds (distance) P-C4' energy: -72.301
flat angles C4'-P-C4' energy: -70.558
flat angles P-C4'-P energy: -54.182
tors. eta vs tors. theta energy: -107.765
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: 2, replica: 9
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1253.302727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.302727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.378288 (E_RNA)
where:
Base-Base interactions energy: -876.685
where: short stacking energy: -372.602
Base-Backbone interact. energy: -0.726
local terms energy: -378.967893
where:
bonds (distance) C4'-P energy: -68.172
bonds (distance) P-C4' energy: -72.369
flat angles C4'-P-C4' energy: -78.651
flat angles P-C4'-P energy: -59.585
tors. eta vs tors. theta energy: -100.191
Dist. restrs. and SS energy: 3.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1226.714615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.714615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.916694 (E_RNA)
where:
Base-Base interactions energy: -868.407
where: short stacking energy: -355.197
Base-Backbone interact. energy: -0.297
local terms energy: -360.212541
where:
bonds (distance) C4'-P energy: -61.347
bonds (distance) P-C4' energy: -67.219
flat angles C4'-P-C4' energy: -78.107
flat angles P-C4'-P energy: -52.992
tors. eta vs tors. theta energy: -100.547
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1196.848358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.848358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.738535 (E_RNA)
where:
Base-Base interactions energy: -832.665
where: short stacking energy: -350.919
Base-Backbone interact. energy: -0.739
local terms energy: -370.209245
where:
bonds (distance) C4'-P energy: -54.573
bonds (distance) P-C4' energy: -73.688
flat angles C4'-P-C4' energy: -80.001
flat angles P-C4'-P energy: -54.826
tors. eta vs tors. theta energy: -107.122
Dist. restrs. and SS energy: 2.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.875 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -1167.682054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.682054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.258513 (E_RNA)
where:
Base-Base interactions energy: -837.501
where: short stacking energy: -349.235
Base-Backbone interact. energy: -1.838
local terms energy: -330.919634
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -59.680
flat angles C4'-P-C4' energy: -68.885
flat angles P-C4'-P energy: -50.756
tors. eta vs tors. theta energy: -96.219
Dist. restrs. and SS energy: 2.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -1158.703497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.703497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.723929 (E_RNA)
where:
Base-Base interactions energy: -832.932
where: short stacking energy: -335.257
Base-Backbone interact. energy: 0.317
local terms energy: -328.108615
where:
bonds (distance) C4'-P energy: -50.532
bonds (distance) P-C4' energy: -60.268
flat angles C4'-P-C4' energy: -64.299
flat angles P-C4'-P energy: -54.994
tors. eta vs tors. theta energy: -98.016
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -1133.012219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.012219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.279306 (E_RNA)
where:
Base-Base interactions energy: -820.426
where: short stacking energy: -322.876
Base-Backbone interact. energy: 2.312
local terms energy: -317.165783
where:
bonds (distance) C4'-P energy: -53.922
bonds (distance) P-C4' energy: -55.125
flat angles C4'-P-C4' energy: -67.408
flat angles P-C4'-P energy: -46.475
tors. eta vs tors. theta energy: -94.236
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -1100.166578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.166578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.918922 (E_RNA)
where:
Base-Base interactions energy: -784.072
where: short stacking energy: -312.552
Base-Backbone interact. energy: -0.241
local terms energy: -318.606101
where:
bonds (distance) C4'-P energy: -44.396
bonds (distance) P-C4' energy: -60.835
flat angles C4'-P-C4' energy: -63.100
flat angles P-C4'-P energy: -52.237
tors. eta vs tors. theta energy: -98.038
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -1059.796261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.796261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.017303 (E_RNA)
where:
Base-Base interactions energy: -762.639
where: short stacking energy: -296.352
Base-Backbone interact. energy: 1.018
local terms energy: -302.396150
where:
bonds (distance) C4'-P energy: -49.022
bonds (distance) P-C4' energy: -65.077
flat angles C4'-P-C4' energy: -56.821
flat angles P-C4'-P energy: -37.435
tors. eta vs tors. theta energy: -94.040
Dist. restrs. and SS energy: 4.221 (S_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: 214
Temperature: 1.350000
Total energy: -914.105548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.105548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.650566 (E_RNA)
where:
Base-Base interactions energy: -659.666
where: short stacking energy: -262.635
Base-Backbone interact. energy: -0.432
local terms energy: -259.552796
where:
bonds (distance) C4'-P energy: -52.978
bonds (distance) P-C4' energy: -61.081
flat angles C4'-P-C4' energy: -48.962
flat angles P-C4'-P energy: -32.469
tors. eta vs tors. theta energy: -64.063
Dist. restrs. and SS energy: 5.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1276.968462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.968462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.587770 (E_RNA)
where:
Base-Base interactions energy: -910.794
where: short stacking energy: -363.197
Base-Backbone interact. energy: -0.806
local terms energy: -366.988270
where:
bonds (distance) C4'-P energy: -53.766
bonds (distance) P-C4' energy: -69.015
flat angles C4'-P-C4' energy: -79.250
flat angles P-C4'-P energy: -59.646
tors. eta vs tors. theta energy: -105.311
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: 2, replica: 9
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1259.109390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.109390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.187322 (E_RNA)
where:
Base-Base interactions energy: -901.595
where: short stacking energy: -378.584
Base-Backbone interact. energy: -0.954
local terms energy: -358.638160
where:
bonds (distance) C4'-P energy: -58.526
bonds (distance) P-C4' energy: -64.754
flat angles C4'-P-C4' energy: -76.641
flat angles P-C4'-P energy: -53.171
tors. eta vs tors. theta energy: -105.546
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1211.836588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.836588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.712820 (E_RNA)
where:
Base-Base interactions energy: -859.378
where: short stacking energy: -349.881
Base-Backbone interact. energy: -1.074
local terms energy: -353.261475
where:
bonds (distance) C4'-P energy: -58.974
bonds (distance) P-C4' energy: -59.810
flat angles C4'-P-C4' energy: -78.094
flat angles P-C4'-P energy: -51.941
tors. eta vs tors. theta energy: -104.444
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -1191.157970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.157970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.264149 (E_RNA)
where:
Base-Base interactions energy: -847.170
where: short stacking energy: -347.949
Base-Backbone interact. energy: 0.513
local terms energy: -346.607269
where:
bonds (distance) C4'-P energy: -61.854
bonds (distance) P-C4' energy: -55.479
flat angles C4'-P-C4' energy: -77.137
flat angles P-C4'-P energy: -55.216
tors. eta vs tors. theta energy: -96.922
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -1152.252778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.252778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.787523 (E_RNA)
where:
Base-Base interactions energy: -825.677
where: short stacking energy: -339.532
Base-Backbone interact. energy: -0.255
local terms energy: -328.855209
where:
bonds (distance) C4'-P energy: -47.384
bonds (distance) P-C4' energy: -63.649
flat angles C4'-P-C4' energy: -67.442
flat angles P-C4'-P energy: -52.911
tors. eta vs tors. theta energy: -97.469
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -1141.968709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.968709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.323135 (E_RNA)
where:
Base-Base interactions energy: -818.123
where: short stacking energy: -326.943
Base-Backbone interact. energy: -0.621
local terms energy: -325.579221
where:
bonds (distance) C4'-P energy: -59.673
bonds (distance) P-C4' energy: -57.989
flat angles C4'-P-C4' energy: -66.144
flat angles P-C4'-P energy: -41.713
tors. eta vs tors. theta energy: -100.060
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: 7, replica: 1
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -1103.937740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.937740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.263176 (E_RNA)
where:
Base-Base interactions energy: -797.738
where: short stacking energy: -311.501
Base-Backbone interact. energy: 0.776
local terms energy: -309.301253
where:
bonds (distance) C4'-P energy: -51.070
bonds (distance) P-C4' energy: -58.705
flat angles C4'-P-C4' energy: -66.483
flat angles P-C4'-P energy: -44.857
tors. eta vs tors. theta energy: -88.186
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -1093.825708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.825708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.380558 (E_RNA)
where:
Base-Base interactions energy: -785.764
where: short stacking energy: -308.827
Base-Backbone interact. energy: -0.673
local terms energy: -309.943760
where:
bonds (distance) C4'-P energy: -56.192
bonds (distance) P-C4' energy: -55.096
flat angles C4'-P-C4' energy: -61.843
flat angles P-C4'-P energy: -47.447
tors. eta vs tors. theta energy: -89.365
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -1066.416939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.416939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.594502 (E_RNA)
where:
Base-Base interactions energy: -755.352
where: short stacking energy: -301.012
Base-Backbone interact. energy: 0.420
local terms energy: -313.662287
where:
bonds (distance) C4'-P energy: -62.410
bonds (distance) P-C4' energy: -62.987
flat angles C4'-P-C4' energy: -58.907
flat angles P-C4'-P energy: -40.567
tors. eta vs tors. theta energy: -88.791
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: 10, replica: 10
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -922.507799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.507799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.892746 (E_RNA)
where:
Base-Base interactions energy: -682.129
where: short stacking energy: -265.122
Base-Backbone interact. energy: 2.013
local terms energy: -254.776362
where:
bonds (distance) C4'-P energy: -42.035
bonds (distance) P-C4' energy: -51.394
flat angles C4'-P-C4' energy: -50.634
flat angles P-C4'-P energy: -42.251
tors. eta vs tors. theta energy: -68.463
Dist. restrs. and SS energy: 12.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1261.995551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.995551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.823779 (E_RNA)
where:
Base-Base interactions energy: -886.979
where: short stacking energy: -369.687
Base-Backbone interact. energy: 0.362
local terms energy: -377.207395
where:
bonds (distance) C4'-P energy: -64.970
bonds (distance) P-C4' energy: -76.389
flat angles C4'-P-C4' energy: -81.588
flat angles P-C4'-P energy: -53.396
tors. eta vs tors. theta energy: -100.864
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1254.531693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.531693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.058614 (E_RNA)
where:
Base-Base interactions energy: -888.144
where: short stacking energy: -379.979
Base-Backbone interact. energy: -0.207
local terms energy: -368.707979
where:
bonds (distance) C4'-P energy: -70.904
bonds (distance) P-C4' energy: -60.758
flat angles C4'-P-C4' energy: -78.746
flat angles P-C4'-P energy: -50.650
tors. eta vs tors. theta energy: -107.650
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -1223.950286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.950286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.101000 (E_RNA)
where:
Base-Base interactions energy: -865.570
where: short stacking energy: -366.250
Base-Backbone interact. energy: -0.623
local terms energy: -358.908298
where:
bonds (distance) C4'-P energy: -63.041
bonds (distance) P-C4' energy: -69.594
flat angles C4'-P-C4' energy: -75.634
flat angles P-C4'-P energy: -44.737
tors. eta vs tors. theta energy: -105.902
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: 4, replica: 7
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -1205.727840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.727840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.023121 (E_RNA)
where:
Base-Base interactions energy: -868.725
where: short stacking energy: -370.496
Base-Backbone interact. energy: -0.048
local terms energy: -339.250229
where:
bonds (distance) C4'-P energy: -52.619
bonds (distance) P-C4' energy: -53.198
flat angles C4'-P-C4' energy: -70.479
flat angles P-C4'-P energy: -55.993
tors. eta vs tors. theta energy: -106.960
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -1153.748091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.748091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.201572 (E_RNA)
where:
Base-Base interactions energy: -831.167
where: short stacking energy: -340.601
Base-Backbone interact. energy: -0.901
local terms energy: -323.132940
where:
bonds (distance) C4'-P energy: -58.546
bonds (distance) P-C4' energy: -54.678
flat angles C4'-P-C4' energy: -70.396
flat angles P-C4'-P energy: -45.665
tors. eta vs tors. theta energy: -93.848
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. 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: -1156.919925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.919925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.971229 (E_RNA)
where:
Base-Base interactions energy: -816.733
where: short stacking energy: -340.991
Base-Backbone interact. energy: 1.356
local terms energy: -345.011841
where:
bonds (distance) C4'-P energy: -67.895
bonds (distance) P-C4' energy: -68.878
flat angles C4'-P-C4' energy: -70.211
flat angles P-C4'-P energy: -41.914
tors. eta vs tors. theta energy: -96.114
Dist. restrs. and SS energy: 3.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -1117.921554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.921554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.086173 (E_RNA)
where:
Base-Base interactions energy: -805.102
where: short stacking energy: -318.235
Base-Backbone interact. energy: -0.512
local terms energy: -315.472204
where:
bonds (distance) C4'-P energy: -54.003
bonds (distance) P-C4' energy: -50.889
flat angles C4'-P-C4' energy: -74.934
flat angles P-C4'-P energy: -42.951
tors. eta vs tors. theta energy: -92.695
Dist. restrs. and SS energy: 3.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -1109.547379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.547379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.399382 (E_RNA)
where:
Base-Base interactions energy: -799.250
where: short stacking energy: -328.974
Base-Backbone interact. energy: -2.315
local terms energy: -309.833840
where:
bonds (distance) C4'-P energy: -60.586
bonds (distance) P-C4' energy: -62.824
flat angles C4'-P-C4' energy: -59.229
flat angles P-C4'-P energy: -32.133
tors. eta vs tors. theta energy: -95.062
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: 9, replica: 6
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -1057.217151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.217151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.749329 (E_RNA)
where:
Base-Base interactions energy: -777.291
where: short stacking energy: -310.570
Base-Backbone interact. energy: 1.491
local terms energy: -283.949062
where:
bonds (distance) C4'-P energy: -40.433
bonds (distance) P-C4' energy: -60.275
flat angles C4'-P-C4' energy: -55.700
flat angles P-C4'-P energy: -43.364
tors. eta vs tors. theta energy: -84.177
Dist. restrs. and SS energy: 2.532 (S_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: 216
Temperature: 1.350000
Total energy: -940.349405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.349405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.056493 (E_RNA)
where:
Base-Base interactions energy: -667.626
where: short stacking energy: -263.573
Base-Backbone interact. energy: -2.243
local terms energy: -274.187354
where:
bonds (distance) C4'-P energy: -56.638
bonds (distance) P-C4' energy: -62.315
flat angles C4'-P-C4' energy: -52.342
flat angles P-C4'-P energy: -34.471
tors. eta vs tors. theta energy: -68.421
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1262.689653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.689653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.332176 (E_RNA)
where:
Base-Base interactions energy: -891.491
where: short stacking energy: -367.795
Base-Backbone interact. energy: -0.303
local terms energy: -372.538146
where:
bonds (distance) C4'-P energy: -63.922
bonds (distance) P-C4' energy: -72.041
flat angles C4'-P-C4' energy: -77.574
flat angles P-C4'-P energy: -58.340
tors. eta vs tors. theta energy: -100.661
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1270.924316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.924316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.920008 (E_RNA)
where:
Base-Base interactions energy: -887.518
where: short stacking energy: -360.272
Base-Backbone interact. energy: -1.913
local terms energy: -383.488925
where:
bonds (distance) C4'-P energy: -72.090
bonds (distance) P-C4' energy: -63.791
flat angles C4'-P-C4' energy: -87.996
flat angles P-C4'-P energy: -52.473
tors. eta vs tors. theta energy: -107.139
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1213.171410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.171410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.127781 (E_RNA)
where:
Base-Base interactions energy: -857.257
where: short stacking energy: -358.647
Base-Backbone interact. energy: -1.765
local terms energy: -356.105670
where:
bonds (distance) C4'-P energy: -62.052
bonds (distance) P-C4' energy: -61.853
flat angles C4'-P-C4' energy: -71.436
flat angles P-C4'-P energy: -59.738
tors. eta vs tors. theta energy: -101.027
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -1202.457882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.457882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.445679 (E_RNA)
where:
Base-Base interactions energy: -862.049
where: short stacking energy: -342.486
Base-Backbone interact. energy: -0.904
local terms energy: -342.492493
where:
bonds (distance) C4'-P energy: -59.967
bonds (distance) P-C4' energy: -58.627
flat angles C4'-P-C4' energy: -76.896
flat angles P-C4'-P energy: -54.500
tors. eta vs tors. theta energy: -92.503
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -1189.262820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.262820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.878607 (E_RNA)
where:
Base-Base interactions energy: -845.937
where: short stacking energy: -343.321
Base-Backbone interact. energy: 0.142
local terms energy: -345.083846
where:
bonds (distance) C4'-P energy: -56.522
bonds (distance) P-C4' energy: -62.986
flat angles C4'-P-C4' energy: -78.071
flat angles P-C4'-P energy: -49.659
tors. eta vs tors. theta energy: -97.845
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -1161.572330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.572330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.114029 (E_RNA)
where:
Base-Base interactions energy: -825.630
where: short stacking energy: -341.103
Base-Backbone interact. energy: 0.626
local terms energy: -339.110505
where:
bonds (distance) C4'-P energy: -58.305
bonds (distance) P-C4' energy: -58.924
flat angles C4'-P-C4' energy: -72.772
flat angles P-C4'-P energy: -56.850
tors. eta vs tors. theta energy: -92.260
Dist. restrs. and SS energy: 2.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -1116.525339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.525339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.662316 (E_RNA)
where:
Base-Base interactions energy: -789.158
where: short stacking energy: -307.517
Base-Backbone interact. energy: -2.328
local terms energy: -329.176357
where:
bonds (distance) C4'-P energy: -57.402
bonds (distance) P-C4' energy: -66.719
flat angles C4'-P-C4' energy: -68.767
flat angles P-C4'-P energy: -46.036
tors. eta vs tors. theta energy: -90.252
Dist. restrs. and SS energy: 4.137 (S_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: 217
Temperature: 1.250000
Total energy: -1078.209213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.209213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.506032 (E_RNA)
where:
Base-Base interactions energy: -808.162
where: short stacking energy: -324.063
Base-Backbone interact. energy: -1.082
local terms energy: -270.261900
where:
bonds (distance) C4'-P energy: -47.124
bonds (distance) P-C4' energy: -38.865
flat angles C4'-P-C4' energy: -51.193
flat angles P-C4'-P energy: -37.251
tors. eta vs tors. theta energy: -95.830
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -1049.018504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.018504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.813143 (E_RNA)
where:
Base-Base interactions energy: -747.624
where: short stacking energy: -296.689
Base-Backbone interact. energy: -0.063
local terms energy: -306.125387
where:
bonds (distance) C4'-P energy: -47.793
bonds (distance) P-C4' energy: -59.146
flat angles C4'-P-C4' energy: -66.567
flat angles P-C4'-P energy: -38.308
tors. eta vs tors. theta energy: -94.312
Dist. restrs. and SS energy: 4.795 (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: 10
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -950.110710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.110710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.991481 (E_RNA)
where:
Base-Base interactions energy: -689.521
where: short stacking energy: -274.489
Base-Backbone interact. energy: 0.514
local terms energy: -265.984289
where:
bonds (distance) C4'-P energy: -50.598
bonds (distance) P-C4' energy: -51.271
flat angles C4'-P-C4' energy: -50.949
flat angles P-C4'-P energy: -41.649
tors. eta vs tors. theta energy: -71.517
Dist. restrs. and SS energy: 4.881 (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: 218
Temperature: 0.900000
Total energy: -1269.448203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.448203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.886280 (E_RNA)
where:
Base-Base interactions energy: -906.516
where: short stacking energy: -385.316
Base-Backbone interact. energy: -1.167
local terms energy: -363.203253
where:
bonds (distance) C4'-P energy: -61.036
bonds (distance) P-C4' energy: -68.587
flat angles C4'-P-C4' energy: -76.230
flat angles P-C4'-P energy: -49.901
tors. eta vs tors. theta energy: -107.448
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: 2, replica: 5
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1252.890139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.890139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.880944 (E_RNA)
where:
Base-Base interactions energy: -884.188
where: short stacking energy: -364.006
Base-Backbone interact. energy: 0.409
local terms energy: -371.102411
where:
bonds (distance) C4'-P energy: -65.984
bonds (distance) P-C4' energy: -72.085
flat angles C4'-P-C4' energy: -75.628
flat angles P-C4'-P energy: -55.447
tors. eta vs tors. theta energy: -101.958
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1242.170212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.170212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.200925 (E_RNA)
where:
Base-Base interactions energy: -879.573
where: short stacking energy: -361.820
Base-Backbone interact. energy: -0.067
local terms energy: -363.559980
where:
bonds (distance) C4'-P energy: -60.012
bonds (distance) P-C4' energy: -61.246
flat angles C4'-P-C4' energy: -78.924
flat angles P-C4'-P energy: -63.569
tors. eta vs tors. theta energy: -99.809
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: 4, replica: 4
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -1236.771129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.771129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.459225 (E_RNA)
where:
Base-Base interactions energy: -899.324
where: short stacking energy: -361.030
Base-Backbone interact. energy: -1.976
local terms energy: -337.158699
where:
bonds (distance) C4'-P energy: -48.109
bonds (distance) P-C4' energy: -67.408
flat angles C4'-P-C4' energy: -68.911
flat angles P-C4'-P energy: -50.690
tors. eta vs tors. theta energy: -102.041
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -1166.699190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.699190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.950305 (E_RNA)
where:
Base-Base interactions energy: -831.138
where: short stacking energy: -335.019
Base-Backbone interact. energy: -0.111
local terms energy: -338.701853
where:
bonds (distance) C4'-P energy: -54.749
bonds (distance) P-C4' energy: -67.502
flat angles C4'-P-C4' energy: -67.290
flat angles P-C4'-P energy: -47.292
tors. eta vs tors. theta energy: -101.867
Dist. restrs. and SS energy: 3.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -1184.302406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.302406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.946992 (E_RNA)
where:
Base-Base interactions energy: -835.061
where: short stacking energy: -339.949
Base-Backbone interact. energy: 1.399
local terms energy: -353.285096
where:
bonds (distance) C4'-P energy: -71.704
bonds (distance) P-C4' energy: -63.160
flat angles C4'-P-C4' energy: -65.553
flat angles P-C4'-P energy: -49.301
tors. eta vs tors. theta energy: -103.566
Dist. restrs. and SS energy: 2.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -1112.801651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.801651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.545414 (E_RNA)
where:
Base-Base interactions energy: -811.149
where: short stacking energy: -329.599
Base-Backbone interact. energy: -0.330
local terms energy: -306.954945
where:
bonds (distance) C4'-P energy: -58.962
bonds (distance) P-C4' energy: -49.023
flat angles C4'-P-C4' energy: -70.746
flat angles P-C4'-P energy: -36.767
tors. eta vs tors. theta energy: -91.458
Dist. restrs. and SS energy: 4.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -1099.367338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.367338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.563107 (E_RNA)
where:
Base-Base interactions energy: -783.821
where: short stacking energy: -317.405
Base-Backbone interact. energy: -0.008
local terms energy: -320.734165
where:
bonds (distance) C4'-P energy: -59.193
bonds (distance) P-C4' energy: -59.515
flat angles C4'-P-C4' energy: -71.122
flat angles P-C4'-P energy: -44.838
tors. eta vs tors. theta energy: -86.067
Dist. restrs. and SS energy: 5.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -1044.925022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.925022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.367767 (E_RNA)
where:
Base-Base interactions energy: -760.072
where: short stacking energy: -306.020
Base-Backbone interact. energy: -0.416
local terms energy: -286.879184
where:
bonds (distance) C4'-P energy: -50.888
bonds (distance) P-C4' energy: -44.414
flat angles C4'-P-C4' energy: -62.186
flat angles P-C4'-P energy: -38.231
tors. eta vs tors. theta energy: -91.161
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: 10
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -961.620914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.620914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.132947 (E_RNA)
where:
Base-Base interactions energy: -701.173
where: short stacking energy: -272.936
Base-Backbone interact. energy: 0.639
local terms energy: -272.599144
where:
bonds (distance) C4'-P energy: -41.342
bonds (distance) P-C4' energy: -68.103
flat angles C4'-P-C4' energy: -53.576
flat angles P-C4'-P energy: -39.573
tors. eta vs tors. theta energy: -70.005
Dist. restrs. and SS energy: 11.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1287.333811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.333811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.622160 (E_RNA)
where:
Base-Base interactions energy: -903.722
where: short stacking energy: -374.377
Base-Backbone interact. energy: -0.436
local terms energy: -385.464058
where:
bonds (distance) C4'-P energy: -75.729
bonds (distance) P-C4' energy: -70.336
flat angles C4'-P-C4' energy: -72.963
flat angles P-C4'-P energy: -55.842
tors. eta vs tors. theta energy: -110.594
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1258.113812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.113812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.167168 (E_RNA)
where:
Base-Base interactions energy: -870.829
where: short stacking energy: -369.005
Base-Backbone interact. energy: -2.568
local terms energy: -386.770168
where:
bonds (distance) C4'-P energy: -69.837
bonds (distance) P-C4' energy: -74.236
flat angles C4'-P-C4' energy: -77.407
flat angles P-C4'-P energy: -53.193
tors. eta vs tors. theta energy: -112.097
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: 3, replica: 5
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1240.601833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.601833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.797857 (E_RNA)
where:
Base-Base interactions energy: -868.667
where: short stacking energy: -361.044
Base-Backbone interact. energy: 0.040
local terms energy: -374.170584
where:
bonds (distance) C4'-P energy: -67.846
bonds (distance) P-C4' energy: -61.383
flat angles C4'-P-C4' energy: -79.088
flat angles P-C4'-P energy: -57.866
tors. eta vs tors. theta energy: -107.987
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -1239.712916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.712916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.323582 (E_RNA)
where:
Base-Base interactions energy: -896.343
where: short stacking energy: -346.846
Base-Backbone interact. energy: -0.679
local terms energy: -344.301632
where:
bonds (distance) C4'-P energy: -61.047
bonds (distance) P-C4' energy: -61.022
flat angles C4'-P-C4' energy: -72.849
flat angles P-C4'-P energy: -48.163
tors. eta vs tors. theta energy: -101.220
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: 5, replica: 8
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -1141.214838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.214838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.342620 (E_RNA)
where:
Base-Base interactions energy: -799.014
where: short stacking energy: -337.592
Base-Backbone interact. energy: -1.245
local terms energy: -344.084068
where:
bonds (distance) C4'-P energy: -65.289
bonds (distance) P-C4' energy: -64.613
flat angles C4'-P-C4' energy: -75.368
flat angles P-C4'-P energy: -40.941
tors. eta vs tors. theta energy: -97.874
Dist. restrs. and SS energy: 3.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -1157.477175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.477175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.094263 (E_RNA)
where:
Base-Base interactions energy: -835.892
where: short stacking energy: -328.566
Base-Backbone interact. energy: -1.465
local terms energy: -321.737147
where:
bonds (distance) C4'-P energy: -54.470
bonds (distance) P-C4' energy: -54.026
flat angles C4'-P-C4' energy: -73.381
flat angles P-C4'-P energy: -47.177
tors. eta vs tors. theta energy: -92.682
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: 7, replica: 7
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -1150.592787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.592787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.234235 (E_RNA)
where:
Base-Base interactions energy: -821.901
where: short stacking energy: -326.833
Base-Backbone interact. energy: -0.216
local terms energy: -331.117222
where:
bonds (distance) C4'-P energy: -57.754
bonds (distance) P-C4' energy: -65.864
flat angles C4'-P-C4' energy: -61.484
flat angles P-C4'-P energy: -49.780
tors. eta vs tors. theta energy: -96.235
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -1072.362038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.362038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.022808 (E_RNA)
where:
Base-Base interactions energy: -758.076
where: short stacking energy: -294.969
Base-Backbone interact. energy: -0.397
local terms energy: -319.549371
where:
bonds (distance) C4'-P energy: -56.964
bonds (distance) P-C4' energy: -54.513
flat angles C4'-P-C4' energy: -73.870
flat angles P-C4'-P energy: -44.282
tors. eta vs tors. theta energy: -89.921
Dist. restrs. and SS energy: 5.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -1050.930577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.930577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.831457 (E_RNA)
where:
Base-Base interactions energy: -750.715
where: short stacking energy: -296.704
Base-Backbone interact. energy: -0.676
local terms energy: -302.440646
where:
bonds (distance) C4'-P energy: -47.047
bonds (distance) P-C4' energy: -60.990
flat angles C4'-P-C4' energy: -57.903
flat angles P-C4'-P energy: -49.777
tors. eta vs tors. theta energy: -86.724
Dist. restrs. and SS energy: 2.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -938.345086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.345086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.442571 (E_RNA)
where:
Base-Base interactions energy: -687.012
where: short stacking energy: -265.538
Base-Backbone interact. energy: 1.088
local terms energy: -257.518421
where:
bonds (distance) C4'-P energy: -41.380
bonds (distance) P-C4' energy: -52.640
flat angles C4'-P-C4' energy: -62.107
flat angles P-C4'-P energy: -33.841
tors. eta vs tors. theta energy: -67.550
Dist. restrs. and SS energy: 5.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1304.342976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.342976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.540325 (E_RNA)
where:
Base-Base interactions energy: -915.938
where: short stacking energy: -403.230
Base-Backbone interact. energy: -1.085
local terms energy: -389.517546
where:
bonds (distance) C4'-P energy: -65.441
bonds (distance) P-C4' energy: -66.301
flat angles C4'-P-C4' energy: -85.081
flat angles P-C4'-P energy: -56.748
tors. eta vs tors. theta energy: -115.947
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1245.987268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.987268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.763138 (E_RNA)
where:
Base-Base interactions energy: -874.106
where: short stacking energy: -378.527
Base-Backbone interact. energy: -0.745
local terms energy: -373.911285
where:
bonds (distance) C4'-P energy: -69.791
bonds (distance) P-C4' energy: -58.884
flat angles C4'-P-C4' energy: -76.213
flat angles P-C4'-P energy: -57.703
tors. eta vs tors. theta energy: -111.320
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: 3, replica: 4
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1255.194894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.194894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.916355 (E_RNA)
where:
Base-Base interactions energy: -898.450
where: short stacking energy: -350.080
Base-Backbone interact. energy: -1.892
local terms energy: -357.574390
where:
bonds (distance) C4'-P energy: -61.779
bonds (distance) P-C4' energy: -63.979
flat angles C4'-P-C4' energy: -75.184
flat angles P-C4'-P energy: -49.593
tors. eta vs tors. theta energy: -107.040
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: 4, replica: 5
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1204.431256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.431256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.781992 (E_RNA)
where:
Base-Base interactions energy: -853.907
where: short stacking energy: -352.087
Base-Backbone interact. energy: -2.075
local terms energy: -349.800153
where:
bonds (distance) C4'-P energy: -60.633
bonds (distance) P-C4' energy: -68.308
flat angles C4'-P-C4' energy: -70.270
flat angles P-C4'-P energy: -50.136
tors. eta vs tors. theta energy: -100.452
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -1137.211409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.211409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.822528 (E_RNA)
where:
Base-Base interactions energy: -812.460
where: short stacking energy: -326.223
Base-Backbone interact. energy: -0.663
local terms energy: -327.091307
where:
bonds (distance) C4'-P energy: -53.855
bonds (distance) P-C4' energy: -64.866
flat angles C4'-P-C4' energy: -74.801
flat angles P-C4'-P energy: -45.934
tors. eta vs tors. theta energy: -87.635
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -1158.880996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.880996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.112118 (E_RNA)
where:
Base-Base interactions energy: -819.167
where: short stacking energy: -336.283
Base-Backbone interact. energy: -1.253
local terms energy: -340.692141
where:
bonds (distance) C4'-P energy: -53.122
bonds (distance) P-C4' energy: -62.430
flat angles C4'-P-C4' energy: -72.609
flat angles P-C4'-P energy: -57.406
tors. eta vs tors. theta energy: -95.124
Dist. restrs. and SS energy: 2.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -1140.585819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.585819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.412738 (E_RNA)
where:
Base-Base interactions energy: -833.806
where: short stacking energy: -343.202
Base-Backbone interact. energy: -0.639
local terms energy: -307.967912
where:
bonds (distance) C4'-P energy: -45.171
bonds (distance) P-C4' energy: -56.963
flat angles C4'-P-C4' energy: -71.318
flat angles P-C4'-P energy: -31.421
tors. eta vs tors. theta energy: -103.095
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -1074.915075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.915075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.574956 (E_RNA)
where:
Base-Base interactions energy: -777.430
where: short stacking energy: -313.528
Base-Backbone interact. energy: -1.851
local terms energy: -298.458030
where:
bonds (distance) C4'-P energy: -51.646
bonds (distance) P-C4' energy: -54.945
flat angles C4'-P-C4' energy: -57.284
flat angles P-C4'-P energy: -44.340
tors. eta vs tors. theta energy: -90.243
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -1079.434652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.434652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.457186 (E_RNA)
where:
Base-Base interactions energy: -788.738
where: short stacking energy: -313.127
Base-Backbone interact. energy: -0.793
local terms energy: -292.925688
where:
bonds (distance) C4'-P energy: -46.567
bonds (distance) P-C4' energy: -52.415
flat angles C4'-P-C4' energy: -67.896
flat angles P-C4'-P energy: -37.982
tors. eta vs tors. theta energy: -88.066
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: 10, replica: 10
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -921.181286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.181286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.688350 (E_RNA)
where:
Base-Base interactions energy: -663.093
where: short stacking energy: -263.888
Base-Backbone interact. energy: 0.785
local terms energy: -264.380556
where:
bonds (distance) C4'-P energy: -42.019
bonds (distance) P-C4' energy: -46.903
flat angles C4'-P-C4' energy: -65.793
flat angles P-C4'-P energy: -45.777
tors. eta vs tors. theta energy: -63.889
Dist. restrs. and SS energy: 5.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1287.870380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.870380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.813267 (E_RNA)
where:
Base-Base interactions energy: -905.600
where: short stacking energy: -382.014
Base-Backbone interact. energy: -0.338
local terms energy: -383.875588
where:
bonds (distance) C4'-P energy: -65.746
bonds (distance) P-C4' energy: -74.274
flat angles C4'-P-C4' energy: -85.376
flat angles P-C4'-P energy: -52.705
tors. eta vs tors. theta energy: -105.774
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: 2, replica: 4
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1275.947632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.947632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.579290 (E_RNA)
where:
Base-Base interactions energy: -914.851
where: short stacking energy: -352.571
Base-Backbone interact. energy: -2.407
local terms energy: -360.320911
where:
bonds (distance) C4'-P energy: -64.527
bonds (distance) P-C4' energy: -61.804
flat angles C4'-P-C4' energy: -76.536
flat angles P-C4'-P energy: -55.056
tors. eta vs tors. theta energy: -102.397
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1237.066424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.066424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.310309 (E_RNA)
where:
Base-Base interactions energy: -867.453
where: short stacking energy: -382.274
Base-Backbone interact. energy: 0.610
local terms energy: -372.466781
where:
bonds (distance) C4'-P energy: -64.865
bonds (distance) P-C4' energy: -61.723
flat angles C4'-P-C4' energy: -82.246
flat angles P-C4'-P energy: -53.890
tors. eta vs tors. theta energy: -109.742
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1198.884574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.884574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.030020 (E_RNA)
where:
Base-Base interactions energy: -851.446
where: short stacking energy: -355.485
Base-Backbone interact. energy: -0.367
local terms energy: -349.217038
where:
bonds (distance) C4'-P energy: -61.442
bonds (distance) P-C4' energy: -64.926
flat angles C4'-P-C4' energy: -70.385
flat angles P-C4'-P energy: -49.691
tors. eta vs tors. theta energy: -102.773
Dist. restrs. and SS energy: 2.145 (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: 8
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -1170.829622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.829622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.968593 (E_RNA)
where:
Base-Base interactions energy: -831.189
where: short stacking energy: -349.443
Base-Backbone interact. energy: -0.722
local terms energy: -342.057741
where:
bonds (distance) C4'-P energy: -62.599
bonds (distance) P-C4' energy: -60.136
flat angles C4'-P-C4' energy: -72.030
flat angles P-C4'-P energy: -46.857
tors. eta vs tors. theta energy: -100.435
Dist. restrs. and SS energy: 3.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -1139.756264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.756264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.571263 (E_RNA)
where:
Base-Base interactions energy: -807.808
where: short stacking energy: -330.387
Base-Backbone interact. energy: -1.207
local terms energy: -334.556209
where:
bonds (distance) C4'-P energy: -56.448
bonds (distance) P-C4' energy: -59.535
flat angles C4'-P-C4' energy: -73.989
flat angles P-C4'-P energy: -45.907
tors. eta vs tors. theta energy: -98.676
Dist. restrs. and SS energy: 3.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -1147.291019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.291019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.609187 (E_RNA)
where:
Base-Base interactions energy: -827.997
where: short stacking energy: -339.711
Base-Backbone interact. energy: -0.622
local terms energy: -320.989719
where:
bonds (distance) C4'-P energy: -58.741
bonds (distance) P-C4' energy: -52.177
flat angles C4'-P-C4' energy: -60.910
flat angles P-C4'-P energy: -46.237
tors. eta vs tors. theta energy: -102.925
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -1098.489496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.489496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.421282 (E_RNA)
where:
Base-Base interactions energy: -794.544
where: short stacking energy: -308.737
Base-Backbone interact. energy: -0.295
local terms energy: -305.582976
where:
bonds (distance) C4'-P energy: -57.939
bonds (distance) P-C4' energy: -41.829
flat angles C4'-P-C4' energy: -73.461
flat angles P-C4'-P energy: -47.549
tors. eta vs tors. theta energy: -84.804
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -1049.013880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.013880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.813750 (E_RNA)
where:
Base-Base interactions energy: -765.148
where: short stacking energy: -308.037
Base-Backbone interact. energy: -0.246
local terms energy: -286.419895
where:
bonds (distance) C4'-P energy: -51.204
bonds (distance) P-C4' energy: -35.878
flat angles C4'-P-C4' energy: -67.932
flat angles P-C4'-P energy: -44.872
tors. eta vs tors. theta energy: -86.534
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -966.997863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.997863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.197989 (E_RNA)
where:
Base-Base interactions energy: -716.255
where: short stacking energy: -276.605
Base-Backbone interact. energy: -1.203
local terms energy: -256.739500
where:
bonds (distance) C4'-P energy: -39.594
bonds (distance) P-C4' energy: -61.209
flat angles C4'-P-C4' energy: -46.672
flat angles P-C4'-P energy: -37.011
tors. eta vs tors. theta energy: -72.253
Dist. restrs. and SS energy: 7.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1286.843156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.843156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.293555 (E_RNA)
where:
Base-Base interactions energy: -911.188
where: short stacking energy: -381.385
Base-Backbone interact. energy: -4.102
local terms energy: -374.481772
where:
bonds (distance) C4'-P energy: -69.235
bonds (distance) P-C4' energy: -74.569
flat angles C4'-P-C4' energy: -77.579
flat angles P-C4'-P energy: -48.512
tors. eta vs tors. theta energy: -104.586
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1255.494540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.494540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.266966 (E_RNA)
where:
Base-Base interactions energy: -890.054
where: short stacking energy: -381.394
Base-Backbone interact. energy: -0.676
local terms energy: -367.537361
where:
bonds (distance) C4'-P energy: -64.403
bonds (distance) P-C4' energy: -60.077
flat angles C4'-P-C4' energy: -80.689
flat angles P-C4'-P energy: -51.917
tors. eta vs tors. theta energy: -110.452
Dist. restrs. and SS energy: 2.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1233.765404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.765404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.712155 (E_RNA)
where:
Base-Base interactions energy: -863.206
where: short stacking energy: -365.009
Base-Backbone interact. energy: -0.496
local terms energy: -373.010286
where:
bonds (distance) C4'-P energy: -65.597
bonds (distance) P-C4' energy: -65.223
flat angles C4'-P-C4' energy: -76.229
flat angles P-C4'-P energy: -57.720
tors. eta vs tors. theta energy: -108.242
Dist. restrs. and SS energy: 2.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1216.052004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.052004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.008303 (E_RNA)
where:
Base-Base interactions energy: -867.571
where: short stacking energy: -363.396
Base-Backbone interact. energy: -0.924
local terms energy: -349.513445
where:
bonds (distance) C4'-P energy: -47.731
bonds (distance) P-C4' energy: -63.858
flat angles C4'-P-C4' energy: -80.109
flat angles P-C4'-P energy: -55.043
tors. eta vs tors. theta energy: -102.772
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -1180.055276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.055276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.328695 (E_RNA)
where:
Base-Base interactions energy: -834.158
where: short stacking energy: -347.001
Base-Backbone interact. energy: 3.680
local terms energy: -352.850089
where:
bonds (distance) C4'-P energy: -54.663
bonds (distance) P-C4' energy: -70.912
flat angles C4'-P-C4' energy: -76.506
flat angles P-C4'-P energy: -50.769
tors. eta vs tors. theta energy: -100.000
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -1097.726007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.726007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.889733 (E_RNA)
where:
Base-Base interactions energy: -784.393
where: short stacking energy: -313.824
Base-Backbone interact. energy: -0.773
local terms energy: -314.723747
where:
bonds (distance) C4'-P energy: -41.552
bonds (distance) P-C4' energy: -50.949
flat angles C4'-P-C4' energy: -71.565
flat angles P-C4'-P energy: -54.469
tors. eta vs tors. theta energy: -96.189
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -1123.961419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.961419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.726803 (E_RNA)
where:
Base-Base interactions energy: -788.844
where: short stacking energy: -343.709
Base-Backbone interact. energy: -0.425
local terms energy: -337.457473
where:
bonds (distance) C4'-P energy: -51.105
bonds (distance) P-C4' energy: -67.845
flat angles C4'-P-C4' energy: -72.453
flat angles P-C4'-P energy: -51.859
tors. eta vs tors. theta energy: -94.195
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -1110.403512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.403512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.500920 (E_RNA)
where:
Base-Base interactions energy: -815.813
where: short stacking energy: -339.431
Base-Backbone interact. energy: 2.298
local terms energy: -298.986835
where:
bonds (distance) C4'-P energy: -53.412
bonds (distance) P-C4' energy: -57.488
flat angles C4'-P-C4' energy: -58.497
flat angles P-C4'-P energy: -33.026
tors. eta vs tors. theta energy: -96.563
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -1055.905872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.905872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.494703 (E_RNA)
where:
Base-Base interactions energy: -746.582
where: short stacking energy: -302.242
Base-Backbone interact. energy: -0.330
local terms energy: -311.583189
where:
bonds (distance) C4'-P energy: -53.207
bonds (distance) P-C4' energy: -60.388
flat angles C4'-P-C4' energy: -59.895
flat angles P-C4'-P energy: -42.291
tors. eta vs tors. theta energy: -95.803
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -964.198827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.198827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.188236 (E_RNA)
where:
Base-Base interactions energy: -701.708
where: short stacking energy: -275.164
Base-Backbone interact. energy: -2.390
local terms energy: -271.089634
where:
bonds (distance) C4'-P energy: -55.383
bonds (distance) P-C4' energy: -60.073
flat angles C4'-P-C4' energy: -52.761
flat angles P-C4'-P energy: -36.304
tors. eta vs tors. theta energy: -66.569
Dist. restrs. and SS energy: 10.989 (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: 4
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1281.148318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.148318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.729293 (E_RNA)
where:
Base-Base interactions energy: -916.916
where: short stacking energy: -367.118
Base-Backbone interact. energy: -1.293
local terms energy: -365.520930
where:
bonds (distance) C4'-P energy: -65.434
bonds (distance) P-C4' energy: -69.718
flat angles C4'-P-C4' energy: -80.741
flat angles P-C4'-P energy: -49.334
tors. eta vs tors. theta energy: -100.293
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: 2, replica: 5
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1251.660393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.660393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.302800 (E_RNA)
where:
Base-Base interactions energy: -879.569
where: short stacking energy: -379.774
Base-Backbone interact. energy: 1.857
local terms energy: -376.590913
where:
bonds (distance) C4'-P energy: -66.024
bonds (distance) P-C4' energy: -67.598
flat angles C4'-P-C4' energy: -76.014
flat angles P-C4'-P energy: -55.291
tors. eta vs tors. theta energy: -111.664
Dist. restrs. and SS energy: 2.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1238.151402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.151402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.432287 (E_RNA)
where:
Base-Base interactions energy: -883.532
where: short stacking energy: -366.827
Base-Backbone interact. energy: 0.266
local terms energy: -357.166282
where:
bonds (distance) C4'-P energy: -58.294
bonds (distance) P-C4' energy: -56.983
flat angles C4'-P-C4' energy: -82.520
flat angles P-C4'-P energy: -54.302
tors. eta vs tors. theta energy: -105.067
Dist. restrs. and SS energy: 2.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1201.746939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.746939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.466006 (E_RNA)
where:
Base-Base interactions energy: -841.727
where: short stacking energy: -350.142
Base-Backbone interact. energy: -1.094
local terms energy: -361.644672
where:
bonds (distance) C4'-P energy: -66.556
bonds (distance) P-C4' energy: -71.115
flat angles C4'-P-C4' energy: -74.136
flat angles P-C4'-P energy: -51.379
tors. eta vs tors. theta energy: -98.458
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: 5, replica: 1
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -1184.359243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.359243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.753008 (E_RNA)
where:
Base-Base interactions energy: -832.798
where: short stacking energy: -342.499
Base-Backbone interact. energy: -1.225
local terms energy: -352.729884
where:
bonds (distance) C4'-P energy: -61.497
bonds (distance) P-C4' energy: -70.635
flat angles C4'-P-C4' energy: -71.581
flat angles P-C4'-P energy: -46.967
tors. eta vs tors. theta energy: -102.049
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -1162.047976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.047976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.435891 (E_RNA)
where:
Base-Base interactions energy: -817.350
where: short stacking energy: -321.374
Base-Backbone interact. energy: -1.338
local terms energy: -345.748330
where:
bonds (distance) C4'-P energy: -57.387
bonds (distance) P-C4' energy: -63.230
flat angles C4'-P-C4' energy: -74.790
flat angles P-C4'-P energy: -50.120
tors. eta vs tors. theta energy: -100.222
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -1098.724611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.724611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.314758 (E_RNA)
where:
Base-Base interactions energy: -793.176
where: short stacking energy: -316.905
Base-Backbone interact. energy: 3.249
local terms energy: -312.387746
where:
bonds (distance) C4'-P energy: -61.564
bonds (distance) P-C4' energy: -53.071
flat angles C4'-P-C4' energy: -68.949
flat angles P-C4'-P energy: -40.741
tors. eta vs tors. theta energy: -88.064
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -1075.637658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.637658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.677184 (E_RNA)
where:
Base-Base interactions energy: -759.791
where: short stacking energy: -299.089
Base-Backbone interact. energy: -2.077
local terms energy: -315.809528
where:
bonds (distance) C4'-P energy: -66.243
bonds (distance) P-C4' energy: -61.924
flat angles C4'-P-C4' energy: -65.055
flat angles P-C4'-P energy: -47.242
tors. eta vs tors. theta energy: -75.346
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -1056.615138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.615138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.646575 (E_RNA)
where:
Base-Base interactions energy: -767.208
where: short stacking energy: -281.868
Base-Backbone interact. energy: 2.389
local terms energy: -293.828171
where:
bonds (distance) C4'-P energy: -56.992
bonds (distance) P-C4' energy: -49.784
flat angles C4'-P-C4' energy: -60.254
flat angles P-C4'-P energy: -40.970
tors. eta vs tors. theta energy: -85.827
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -970.463110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.463110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.059941 (E_RNA)
where:
Base-Base interactions energy: -706.842
where: short stacking energy: -300.728
Base-Backbone interact. energy: -1.888
local terms energy: -269.330474
where:
bonds (distance) C4'-P energy: -50.168
bonds (distance) P-C4' energy: -46.118
flat angles C4'-P-C4' energy: -62.747
flat angles P-C4'-P energy: -30.764
tors. eta vs tors. theta energy: -79.534
Dist. restrs. and SS energy: 7.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1316.256216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.256216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.257708 (E_RNA)
where:
Base-Base interactions energy: -938.737
where: short stacking energy: -378.068
Base-Backbone interact. energy: -3.332
local terms energy: -377.188914
where:
bonds (distance) C4'-P energy: -70.012
bonds (distance) P-C4' energy: -62.612
flat angles C4'-P-C4' energy: -78.236
flat angles P-C4'-P energy: -57.024
tors. eta vs tors. theta energy: -109.305
Dist. restrs. and SS energy: 3.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1246.032397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.032397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.823625 (E_RNA)
where:
Base-Base interactions energy: -867.155
where: short stacking energy: -364.988
Base-Backbone interact. energy: -1.596
local terms energy: -380.073084
where:
bonds (distance) C4'-P energy: -66.988
bonds (distance) P-C4' energy: -69.762
flat angles C4'-P-C4' energy: -80.629
flat angles P-C4'-P energy: -52.433
tors. eta vs tors. theta energy: -110.262
Dist. restrs. and SS energy: 2.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1229.348537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.348537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.278069 (E_RNA)
where:
Base-Base interactions energy: -858.072
where: short stacking energy: -361.921
Base-Backbone interact. energy: 2.157
local terms energy: -375.362457
where:
bonds (distance) C4'-P energy: -73.647
bonds (distance) P-C4' energy: -60.582
flat angles C4'-P-C4' energy: -77.762
flat angles P-C4'-P energy: -57.953
tors. eta vs tors. theta energy: -105.418
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: 4, replica: 3
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1209.087310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.087310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.097260 (E_RNA)
where:
Base-Base interactions energy: -856.869
where: short stacking energy: -352.144
Base-Backbone interact. energy: -0.794
local terms energy: -355.434017
where:
bonds (distance) C4'-P energy: -55.235
bonds (distance) P-C4' energy: -66.252
flat angles C4'-P-C4' energy: -76.517
flat angles P-C4'-P energy: -53.003
tors. eta vs tors. theta energy: -104.427
Dist. restrs. and SS energy: 4.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -1187.270195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.270195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.676289 (E_RNA)
where:
Base-Base interactions energy: -837.568
where: short stacking energy: -343.316
Base-Backbone interact. energy: -2.066
local terms energy: -350.042058
where:
bonds (distance) C4'-P energy: -63.764
bonds (distance) P-C4' energy: -58.055
flat angles C4'-P-C4' energy: -74.973
flat angles P-C4'-P energy: -52.735
tors. eta vs tors. theta energy: -100.514
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -1159.073817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.073817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.092374 (E_RNA)
where:
Base-Base interactions energy: -813.111
where: short stacking energy: -325.218
Base-Backbone interact. energy: -1.955
local terms energy: -350.026555
where:
bonds (distance) C4'-P energy: -65.531
bonds (distance) P-C4' energy: -67.679
flat angles C4'-P-C4' energy: -73.027
flat angles P-C4'-P energy: -53.878
tors. eta vs tors. theta energy: -89.912
Dist. restrs. and SS energy: 6.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -1089.920451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.920451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.405031 (E_RNA)
where:
Base-Base interactions energy: -784.659
where: short stacking energy: -320.897
Base-Backbone interact. energy: 0.619
local terms energy: -308.364859
where:
bonds (distance) C4'-P energy: -57.158
bonds (distance) P-C4' energy: -51.119
flat angles C4'-P-C4' energy: -63.007
flat angles P-C4'-P energy: -45.321
tors. eta vs tors. theta energy: -91.761
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: 8, replica: 2
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -1088.240573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.240573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.644775 (E_RNA)
where:
Base-Base interactions energy: -780.228
where: short stacking energy: -315.904
Base-Backbone interact. energy: -0.592
local terms energy: -309.825495
where:
bonds (distance) C4'-P energy: -59.053
bonds (distance) P-C4' energy: -52.235
flat angles C4'-P-C4' energy: -72.601
flat angles P-C4'-P energy: -35.781
tors. eta vs tors. theta energy: -90.155
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -1019.903781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.903781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.425183 (E_RNA)
where:
Base-Base interactions energy: -731.622
where: short stacking energy: -291.746
Base-Backbone interact. energy: -1.521
local terms energy: -294.282384
where:
bonds (distance) C4'-P energy: -52.186
bonds (distance) P-C4' energy: -50.853
flat angles C4'-P-C4' energy: -64.195
flat angles P-C4'-P energy: -44.492
tors. eta vs tors. theta energy: -82.556
Dist. restrs. and SS energy: 7.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -1021.568275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.568275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.669445 (E_RNA)
where:
Base-Base interactions energy: -750.098
where: short stacking energy: -294.340
Base-Backbone interact. energy: -0.247
local terms energy: -276.324245
where:
bonds (distance) C4'-P energy: -47.295
bonds (distance) P-C4' energy: -52.097
flat angles C4'-P-C4' energy: -60.111
flat angles P-C4'-P energy: -34.804
tors. eta vs tors. theta energy: -82.017
Dist. restrs. and SS energy: 5.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1308.651696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.651696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.535051 (E_RNA)
where:
Base-Base interactions energy: -937.858
where: short stacking energy: -382.051
Base-Backbone interact. energy: -3.038
local terms energy: -369.638968
where:
bonds (distance) C4'-P energy: -61.709
bonds (distance) P-C4' energy: -70.920
flat angles C4'-P-C4' energy: -82.531
flat angles P-C4'-P energy: -44.998
tors. eta vs tors. theta energy: -109.481
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -1251.242922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.242922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.415969 (E_RNA)
where:
Base-Base interactions energy: -881.498
where: short stacking energy: -373.814
Base-Backbone interact. energy: -1.186
local terms energy: -370.731804
where:
bonds (distance) C4'-P energy: -65.048
bonds (distance) P-C4' energy: -66.010
flat angles C4'-P-C4' energy: -80.033
flat angles P-C4'-P energy: -53.504
tors. eta vs tors. theta energy: -106.137
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1253.978688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.978688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.273368 (E_RNA)
where:
Base-Base interactions energy: -880.538
where: short stacking energy: -383.298
Base-Backbone interact. energy: -1.108
local terms energy: -374.627517
where:
bonds (distance) C4'-P energy: -71.075
bonds (distance) P-C4' energy: -70.465
flat angles C4'-P-C4' energy: -79.337
flat angles P-C4'-P energy: -47.958
tors. eta vs tors. theta energy: -105.792
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -1187.370515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.370515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.709680 (E_RNA)
where:
Base-Base interactions energy: -847.140
where: short stacking energy: -348.901
Base-Backbone interact. energy: -2.681
local terms energy: -339.889336
where:
bonds (distance) C4'-P energy: -69.057
bonds (distance) P-C4' energy: -43.003
flat angles C4'-P-C4' energy: -74.953
flat angles P-C4'-P energy: -47.741
tors. eta vs tors. theta energy: -105.134
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: 5, replica: 7
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1202.618284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.618284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.433720 (E_RNA)
where:
Base-Base interactions energy: -853.731
where: short stacking energy: -346.756
Base-Backbone interact. energy: -1.078
local terms energy: -350.624709
where:
bonds (distance) C4'-P energy: -64.206
bonds (distance) P-C4' energy: -68.389
flat angles C4'-P-C4' energy: -69.583
flat angles P-C4'-P energy: -45.509
tors. eta vs tors. theta energy: -102.938
Dist. restrs. and SS energy: 2.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -1146.068570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.068570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.431204 (E_RNA)
where:
Base-Base interactions energy: -807.144
where: short stacking energy: -332.334
Base-Backbone interact. energy: -1.670
local terms energy: -339.617344
where:
bonds (distance) C4'-P energy: -64.340
bonds (distance) P-C4' energy: -61.109
flat angles C4'-P-C4' energy: -71.593
flat angles P-C4'-P energy: -53.333
tors. eta vs tors. theta energy: -89.242
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -1098.851187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.851187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.920973 (E_RNA)
where:
Base-Base interactions energy: -780.859
where: short stacking energy: -316.490
Base-Backbone interact. energy: -0.876
local terms energy: -319.570367
where:
bonds (distance) C4'-P energy: -54.041
bonds (distance) P-C4' energy: -65.026
flat angles C4'-P-C4' energy: -64.410
flat angles P-C4'-P energy: -44.334
tors. eta vs tors. theta energy: -91.760
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -1071.997668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.997668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.651812 (E_RNA)
where:
Base-Base interactions energy: -755.924
where: short stacking energy: -306.269
Base-Backbone interact. energy: -1.731
local terms energy: -316.996962
where:
bonds (distance) C4'-P energy: -52.354
bonds (distance) P-C4' energy: -64.817
flat angles C4'-P-C4' energy: -69.778
flat angles P-C4'-P energy: -46.178
tors. eta vs tors. theta energy: -83.870
Dist. restrs. and SS energy: 2.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -999.064289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.064289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.965597 (E_RNA)
where:
Base-Base interactions energy: -710.362
where: short stacking energy: -296.326
Base-Backbone interact. energy: -1.732
local terms energy: -294.871664
where:
bonds (distance) C4'-P energy: -54.778
bonds (distance) P-C4' energy: -48.698
flat angles C4'-P-C4' energy: -63.682
flat angles P-C4'-P energy: -44.073
tors. eta vs tors. theta energy: -83.641
Dist. restrs. and SS energy: 7.901 (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: 6
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -1006.710552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.710552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.219279 (E_RNA)
where:
Base-Base interactions energy: -731.138
where: short stacking energy: -309.012
Base-Backbone interact. energy: -1.675
local terms energy: -282.406778
where:
bonds (distance) C4'-P energy: -49.470
bonds (distance) P-C4' energy: -49.209
flat angles C4'-P-C4' energy: -62.124
flat angles P-C4'-P energy: -36.806
tors. eta vs tors. theta energy: -84.798
Dist. restrs. and SS energy: 8.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1246.010629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.010629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.465993 (E_RNA)
where:
Base-Base interactions energy: -874.923
where: short stacking energy: -362.843
Base-Backbone interact. energy: -1.478
local terms energy: -371.064757
where:
bonds (distance) C4'-P energy: -71.413
bonds (distance) P-C4' energy: -65.579
flat angles C4'-P-C4' energy: -78.082
flat angles P-C4'-P energy: -51.843
tors. eta vs tors. theta energy: -104.148
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1284.708835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.708835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.900348 (E_RNA)
where:
Base-Base interactions energy: -921.863
where: short stacking energy: -370.922
Base-Backbone interact. energy: -0.408
local terms energy: -365.036269
where:
bonds (distance) C4'-P energy: -55.715
bonds (distance) P-C4' energy: -68.923
flat angles C4'-P-C4' energy: -81.960
flat angles P-C4'-P energy: -50.473
tors. eta vs tors. theta energy: -107.965
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1244.722972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.722972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.514687 (E_RNA)
where:
Base-Base interactions energy: -889.233
where: short stacking energy: -372.499
Base-Backbone interact. energy: -0.164
local terms energy: -356.118376
where:
bonds (distance) C4'-P energy: -56.165
bonds (distance) P-C4' energy: -59.407
flat angles C4'-P-C4' energy: -66.389
flat angles P-C4'-P energy: -63.826
tors. eta vs tors. theta energy: -110.331
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: 3
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1191.950200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.950200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.965866 (E_RNA)
where:
Base-Base interactions energy: -836.681
where: short stacking energy: -338.191
Base-Backbone interact. energy: 1.213
local terms energy: -358.497711
where:
bonds (distance) C4'-P energy: -69.499
bonds (distance) P-C4' energy: -70.981
flat angles C4'-P-C4' energy: -66.539
flat angles P-C4'-P energy: -47.390
tors. eta vs tors. theta energy: -104.088
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: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1178.985862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.985862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.814162 (E_RNA)
where:
Base-Base interactions energy: -850.678
where: short stacking energy: -332.978
Base-Backbone interact. energy: -0.730
local terms energy: -329.405904
where:
bonds (distance) C4'-P energy: -60.311
bonds (distance) P-C4' energy: -70.897
flat angles C4'-P-C4' energy: -66.068
flat angles P-C4'-P energy: -41.555
tors. eta vs tors. theta energy: -90.574
Dist. restrs. and SS energy: 1.828 (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: 7
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -1158.102161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.102161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.283598 (E_RNA)
where:
Base-Base interactions energy: -810.703
where: short stacking energy: -331.192
Base-Backbone interact. energy: -0.536
local terms energy: -350.044205
where:
bonds (distance) C4'-P energy: -58.395
bonds (distance) P-C4' energy: -72.131
flat angles C4'-P-C4' energy: -75.841
flat angles P-C4'-P energy: -45.425
tors. eta vs tors. theta energy: -98.253
Dist. restrs. and SS energy: 3.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -1107.038511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.038511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.423725 (E_RNA)
where:
Base-Base interactions energy: -793.215
where: short stacking energy: -322.781
Base-Backbone interact. energy: -1.051
local terms energy: -316.158146
where:
bonds (distance) C4'-P energy: -51.313
bonds (distance) P-C4' energy: -60.327
flat angles C4'-P-C4' energy: -74.898
flat angles P-C4'-P energy: -40.856
tors. eta vs tors. theta energy: -88.765
Dist. restrs. and SS energy: 3.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -1056.119906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.119906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.126964 (E_RNA)
where:
Base-Base interactions energy: -753.219
where: short stacking energy: -300.624
Base-Backbone interact. energy: -0.430
local terms energy: -306.032593
where:
bonds (distance) C4'-P energy: -61.911
bonds (distance) P-C4' energy: -48.895
flat angles C4'-P-C4' energy: -64.803
flat angles P-C4'-P energy: -46.311
tors. eta vs tors. theta energy: -84.111
Dist. restrs. and SS energy: 3.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -1057.048410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.048410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.979801 (E_RNA)
where:
Base-Base interactions energy: -776.114
where: short stacking energy: -313.813
Base-Backbone interact. energy: -0.915
local terms energy: -284.951010
where:
bonds (distance) C4'-P energy: -60.378
bonds (distance) P-C4' energy: -32.912
flat angles C4'-P-C4' energy: -65.101
flat angles P-C4'-P energy: -39.009
tors. eta vs tors. theta energy: -87.551
Dist. restrs. and SS energy: 4.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -964.029008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.029008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.684992 (E_RNA)
where:
Base-Base interactions energy: -698.055
where: short stacking energy: -276.293
Base-Backbone interact. energy: 1.232
local terms energy: -272.861706
where:
bonds (distance) C4'-P energy: -41.526
bonds (distance) P-C4' energy: -52.901
flat angles C4'-P-C4' energy: -62.460
flat angles P-C4'-P energy: -43.700
tors. eta vs tors. theta energy: -72.275
Dist. restrs. and SS energy: 5.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1254.609000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.609000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.074076 (E_RNA)
where:
Base-Base interactions energy: -894.402
where: short stacking energy: -367.324
Base-Backbone interact. energy: -1.410
local terms energy: -361.261553
where:
bonds (distance) C4'-P energy: -55.126
bonds (distance) P-C4' energy: -68.207
flat angles C4'-P-C4' energy: -80.148
flat angles P-C4'-P energy: -57.239
tors. eta vs tors. theta energy: -100.541
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1271.645779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.645779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.108973 (E_RNA)
where:
Base-Base interactions energy: -914.002
where: short stacking energy: -376.113
Base-Backbone interact. energy: -1.621
local terms energy: -357.485322
where:
bonds (distance) C4'-P energy: -66.994
bonds (distance) P-C4' energy: -60.589
flat angles C4'-P-C4' energy: -67.139
flat angles P-C4'-P energy: -54.413
tors. eta vs tors. theta energy: -108.351
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1232.772297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.772297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.980773 (E_RNA)
where:
Base-Base interactions energy: -854.590
where: short stacking energy: -355.604
Base-Backbone interact. energy: -0.692
local terms energy: -379.698504
where:
bonds (distance) C4'-P energy: -66.486
bonds (distance) P-C4' energy: -63.222
flat angles C4'-P-C4' energy: -78.698
flat angles P-C4'-P energy: -59.221
tors. eta vs tors. theta energy: -112.071
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1218.080242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.080242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.424494 (E_RNA)
where:
Base-Base interactions energy: -852.407
where: short stacking energy: -353.418
Base-Backbone interact. energy: -1.152
local terms energy: -366.865360
where:
bonds (distance) C4'-P energy: -67.539
bonds (distance) P-C4' energy: -61.665
flat angles C4'-P-C4' energy: -81.480
flat angles P-C4'-P energy: -51.991
tors. eta vs tors. theta energy: -104.191
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: 5, replica: 3
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1184.645813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.645813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.421166 (E_RNA)
where:
Base-Base interactions energy: -853.335
where: short stacking energy: -351.801
Base-Backbone interact. energy: 2.376
local terms energy: -335.461692
where:
bonds (distance) C4'-P energy: -57.149
bonds (distance) P-C4' energy: -55.737
flat angles C4'-P-C4' energy: -72.701
flat angles P-C4'-P energy: -45.066
tors. eta vs tors. theta energy: -104.809
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: 6, replica: 7
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -1137.736623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.736623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.249689 (E_RNA)
where:
Base-Base interactions energy: -805.473
where: short stacking energy: -329.884
Base-Backbone interact. energy: -1.656
local terms energy: -333.120391
where:
bonds (distance) C4'-P energy: -55.731
bonds (distance) P-C4' energy: -56.148
flat angles C4'-P-C4' energy: -69.168
flat angles P-C4'-P energy: -50.033
tors. eta vs tors. theta energy: -102.041
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: 2
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -1115.231563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.231563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.031619 (E_RNA)
where:
Base-Base interactions energy: -775.194
where: short stacking energy: -308.822
Base-Backbone interact. energy: -0.957
local terms energy: -341.880231
where:
bonds (distance) C4'-P energy: -61.996
bonds (distance) P-C4' energy: -67.066
flat angles C4'-P-C4' energy: -74.547
flat angles P-C4'-P energy: -45.086
tors. eta vs tors. theta energy: -93.185
Dist. restrs. and SS energy: 2.800 (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: 8
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -1099.141691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.141691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.567844 (E_RNA)
where:
Base-Base interactions energy: -803.456
where: short stacking energy: -336.988
Base-Backbone interact. energy: -0.606
local terms energy: -296.962197
where:
bonds (distance) C4'-P energy: -46.024
bonds (distance) P-C4' energy: -56.960
flat angles C4'-P-C4' energy: -63.860
flat angles P-C4'-P energy: -35.997
tors. eta vs tors. theta energy: -94.122
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -1010.913956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.913956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.161255 (E_RNA)
where:
Base-Base interactions energy: -716.228
where: short stacking energy: -292.878
Base-Backbone interact. energy: -1.194
local terms energy: -300.739845
where:
bonds (distance) C4'-P energy: -53.483
bonds (distance) P-C4' energy: -59.109
flat angles C4'-P-C4' energy: -72.302
flat angles P-C4'-P energy: -40.517
tors. eta vs tors. theta energy: -75.328
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: 10, replica: 10
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -982.846689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.846689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.990725 (E_RNA)
where:
Base-Base interactions energy: -714.343
where: short stacking energy: -266.910
Base-Backbone interact. energy: -0.071
local terms energy: -276.576996
where:
bonds (distance) C4'-P energy: -47.521
bonds (distance) P-C4' energy: -54.286
flat angles C4'-P-C4' energy: -62.010
flat angles P-C4'-P energy: -38.490
tors. eta vs tors. theta energy: -74.270
Dist. restrs. and SS energy: 8.144 (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: 228
Temperature: 0.900000
Total energy: -1276.537489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.537489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.718124 (E_RNA)
where:
Base-Base interactions energy: -911.299
where: short stacking energy: -369.485
Base-Backbone interact. energy: 0.608
local terms energy: -369.026790
where:
bonds (distance) C4'-P energy: -67.589
bonds (distance) P-C4' energy: -70.755
flat angles C4'-P-C4' energy: -73.952
flat angles P-C4'-P energy: -55.061
tors. eta vs tors. theta energy: -101.670
Dist. restrs. and SS energy: 3.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1248.768728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.768728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.131817 (E_RNA)
where:
Base-Base interactions energy: -883.319
where: short stacking energy: -374.209
Base-Backbone interact. energy: -0.943
local terms energy: -365.869711
where:
bonds (distance) C4'-P energy: -67.759
bonds (distance) P-C4' energy: -59.588
flat angles C4'-P-C4' energy: -75.188
flat angles P-C4'-P energy: -53.633
tors. eta vs tors. theta energy: -109.701
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1224.216510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.216510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.581542 (E_RNA)
where:
Base-Base interactions energy: -862.404
where: short stacking energy: -367.192
Base-Backbone interact. energy: -0.717
local terms energy: -363.460356
where:
bonds (distance) C4'-P energy: -59.056
bonds (distance) P-C4' energy: -56.943
flat angles C4'-P-C4' energy: -81.779
flat angles P-C4'-P energy: -59.519
tors. eta vs tors. theta energy: -106.165
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: 4, replica: 9
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1210.128088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.128088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.899897 (E_RNA)
where:
Base-Base interactions energy: -865.510
where: short stacking energy: -360.215
Base-Backbone interact. energy: -1.060
local terms energy: -346.329648
where:
bonds (distance) C4'-P energy: -53.895
bonds (distance) P-C4' energy: -58.652
flat angles C4'-P-C4' energy: -75.654
flat angles P-C4'-P energy: -55.097
tors. eta vs tors. theta energy: -103.033
Dist. restrs. and SS energy: 2.772 (S_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: 228
Temperature: 1.100000
Total energy: -1176.108262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.108262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.837883 (E_RNA)
where:
Base-Base interactions energy: -823.863
where: short stacking energy: -339.461
Base-Backbone interact. energy: -1.223
local terms energy: -352.751986
where:
bonds (distance) C4'-P energy: -60.577
bonds (distance) P-C4' energy: -63.016
flat angles C4'-P-C4' energy: -72.215
flat angles P-C4'-P energy: -52.847
tors. eta vs tors. theta energy: -104.096
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: 6, replica: 3
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -1150.290203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.290203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.159963 (E_RNA)
where:
Base-Base interactions energy: -815.786
where: short stacking energy: -328.273
Base-Backbone interact. energy: -2.276
local terms energy: -334.098109
where:
bonds (distance) C4'-P energy: -61.042
bonds (distance) P-C4' energy: -65.909
flat angles C4'-P-C4' energy: -68.570
flat angles P-C4'-P energy: -51.853
tors. eta vs tors. theta energy: -86.724
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -1094.318248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.318248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.364355 (E_RNA)
where:
Base-Base interactions energy: -773.431
where: short stacking energy: -305.343
Base-Backbone interact. energy: -3.217
local terms energy: -318.716408
where:
bonds (distance) C4'-P energy: -56.820
bonds (distance) P-C4' energy: -61.087
flat angles C4'-P-C4' energy: -67.290
flat angles P-C4'-P energy: -42.717
tors. eta vs tors. theta energy: -90.802
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: 8, replica: 8
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -1051.845669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.845669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.982985 (E_RNA)
where:
Base-Base interactions energy: -755.847
where: short stacking energy: -300.313
Base-Backbone interact. energy: -1.684
local terms energy: -297.451390
where:
bonds (distance) C4'-P energy: -50.604
bonds (distance) P-C4' energy: -66.373
flat angles C4'-P-C4' energy: -62.390
flat angles P-C4'-P energy: -33.644
tors. eta vs tors. theta energy: -84.441
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: 9, replica: 6
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -1018.413783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.413783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.345316 (E_RNA)
where:
Base-Base interactions energy: -729.036
where: short stacking energy: -281.443
Base-Backbone interact. energy: -1.777
local terms energy: -294.531740
where:
bonds (distance) C4'-P energy: -51.101
bonds (distance) P-C4' energy: -62.732
flat angles C4'-P-C4' energy: -67.105
flat angles P-C4'-P energy: -32.821
tors. eta vs tors. theta energy: -80.773
Dist. restrs. and SS energy: 6.932 (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: 10
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -991.309097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.309097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.393935 (E_RNA)
where:
Base-Base interactions energy: -714.690
where: short stacking energy: -272.686
Base-Backbone interact. energy: 3.591
local terms energy: -286.295004
where:
bonds (distance) C4'-P energy: -46.492
bonds (distance) P-C4' energy: -54.325
flat angles C4'-P-C4' energy: -63.625
flat angles P-C4'-P energy: -43.908
tors. eta vs tors. theta energy: -77.945
Dist. restrs. and SS energy: 6.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1301.289727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.289727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.271988 (E_RNA)
where:
Base-Base interactions energy: -917.947
where: short stacking energy: -371.156
Base-Backbone interact. energy: -1.476
local terms energy: -383.848703
where:
bonds (distance) C4'-P energy: -69.377
bonds (distance) P-C4' energy: -72.939
flat angles C4'-P-C4' energy: -81.045
flat angles P-C4'-P energy: -51.947
tors. eta vs tors. theta energy: -108.540
Dist. restrs. and SS energy: 1.982 (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: 5
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1243.657293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.657293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.282269 (E_RNA)
where:
Base-Base interactions energy: -870.223
where: short stacking energy: -368.280
Base-Backbone interact. energy: -2.208
local terms energy: -372.851447
where:
bonds (distance) C4'-P energy: -58.370
bonds (distance) P-C4' energy: -71.061
flat angles C4'-P-C4' energy: -77.016
flat angles P-C4'-P energy: -55.087
tors. eta vs tors. theta energy: -111.318
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: 3, replica: 1
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1244.874352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.874352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.547653 (E_RNA)
where:
Base-Base interactions energy: -873.346
where: short stacking energy: -361.113
Base-Backbone interact. energy: -0.563
local terms energy: -373.638603
where:
bonds (distance) C4'-P energy: -63.310
bonds (distance) P-C4' energy: -73.925
flat angles C4'-P-C4' energy: -78.859
flat angles P-C4'-P energy: -51.792
tors. eta vs tors. theta energy: -105.754
Dist. restrs. and SS energy: 2.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1194.690442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.690442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.233271 (E_RNA)
where:
Base-Base interactions energy: -844.468
where: short stacking energy: -342.684
Base-Backbone interact. energy: -1.382
local terms energy: -351.383579
where:
bonds (distance) C4'-P energy: -55.338
bonds (distance) P-C4' energy: -62.713
flat angles C4'-P-C4' energy: -76.544
flat angles P-C4'-P energy: -51.654
tors. eta vs tors. theta energy: -105.135
Dist. restrs. and SS energy: 2.543 (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: 7
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -1177.639104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.639104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.479288 (E_RNA)
where:
Base-Base interactions energy: -852.266
where: short stacking energy: -359.197
Base-Backbone interact. energy: 0.364
local terms energy: -327.577911
where:
bonds (distance) C4'-P energy: -55.552
bonds (distance) P-C4' energy: -57.725
flat angles C4'-P-C4' energy: -67.151
flat angles P-C4'-P energy: -51.896
tors. eta vs tors. theta energy: -95.255
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: 6, replica: 2
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -1127.913616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.913616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.554621 (E_RNA)
where:
Base-Base interactions energy: -812.332
where: short stacking energy: -328.663
Base-Backbone interact. energy: -1.200
local terms energy: -318.023113
where:
bonds (distance) C4'-P energy: -46.147
bonds (distance) P-C4' energy: -69.456
flat angles C4'-P-C4' energy: -62.455
flat angles P-C4'-P energy: -45.286
tors. eta vs tors. theta energy: -94.679
Dist. restrs. and SS energy: 3.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -1143.519751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.519751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.971759 (E_RNA)
where:
Base-Base interactions energy: -815.494
where: short stacking energy: -349.185
Base-Backbone interact. energy: -0.602
local terms energy: -330.875774
where:
bonds (distance) C4'-P energy: -42.451
bonds (distance) P-C4' energy: -64.750
flat angles C4'-P-C4' energy: -73.927
flat angles P-C4'-P energy: -48.551
tors. eta vs tors. theta energy: -101.196
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: 8, replica: 8
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -1041.304328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.304328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.623080 (E_RNA)
where:
Base-Base interactions energy: -753.447
where: short stacking energy: -290.177
Base-Backbone interact. energy: -1.843
local terms energy: -288.417656
where:
bonds (distance) C4'-P energy: -49.871
bonds (distance) P-C4' energy: -49.846
flat angles C4'-P-C4' energy: -64.147
flat angles P-C4'-P energy: -42.531
tors. eta vs tors. theta energy: -82.022
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -1061.162795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.162795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.828526 (E_RNA)
where:
Base-Base interactions energy: -771.150
where: short stacking energy: -304.190
Base-Backbone interact. energy: -0.376
local terms energy: -292.303205
where:
bonds (distance) C4'-P energy: -45.361
bonds (distance) P-C4' energy: -53.168
flat angles C4'-P-C4' energy: -58.528
flat angles P-C4'-P energy: -38.658
tors. eta vs tors. theta energy: -96.589
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -956.470773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.470773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.623830 (E_RNA)
where:
Base-Base interactions energy: -703.039
where: short stacking energy: -271.153
Base-Backbone interact. energy: 1.937
local terms energy: -266.738807
where:
bonds (distance) C4'-P energy: -47.782
bonds (distance) P-C4' energy: -43.475
flat angles C4'-P-C4' energy: -58.015
flat angles P-C4'-P energy: -47.207
tors. eta vs tors. theta energy: -70.260
Dist. restrs. and SS energy: 9.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1298.099815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.099815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.430519 (E_RNA)
where:
Base-Base interactions energy: -931.139
where: short stacking energy: -382.493
Base-Backbone interact. energy: -0.786
local terms energy: -368.505947
where:
bonds (distance) C4'-P energy: -59.460
bonds (distance) P-C4' energy: -74.795
flat angles C4'-P-C4' energy: -74.028
flat angles P-C4'-P energy: -58.645
tors. eta vs tors. theta energy: -101.578
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: 2, replica: 5
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1258.614696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.614696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.086706 (E_RNA)
where:
Base-Base interactions energy: -886.792
where: short stacking energy: -374.587
Base-Backbone interact. energy: -0.456
local terms energy: -372.838763
where:
bonds (distance) C4'-P energy: -73.273
bonds (distance) P-C4' energy: -63.327
flat angles C4'-P-C4' energy: -74.267
flat angles P-C4'-P energy: -53.778
tors. eta vs tors. theta energy: -108.195
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1237.013028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.013028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.436321 (E_RNA)
where:
Base-Base interactions energy: -882.437
where: short stacking energy: -365.980
Base-Backbone interact. energy: -0.651
local terms energy: -355.348702
where:
bonds (distance) C4'-P energy: -55.299
bonds (distance) P-C4' energy: -65.507
flat angles C4'-P-C4' energy: -76.134
flat angles P-C4'-P energy: -54.537
tors. eta vs tors. theta energy: -103.872
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1212.085612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.085612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.703300 (E_RNA)
where:
Base-Base interactions energy: -854.497
where: short stacking energy: -347.416
Base-Backbone interact. energy: -0.270
local terms energy: -358.936211
where:
bonds (distance) C4'-P energy: -59.866
bonds (distance) P-C4' energy: -69.677
flat angles C4'-P-C4' energy: -77.847
flat angles P-C4'-P energy: -44.901
tors. eta vs tors. theta energy: -106.646
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1209.808204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.808204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.419614 (E_RNA)
where:
Base-Base interactions energy: -863.251
where: short stacking energy: -354.458
Base-Backbone interact. energy: 0.222
local terms energy: -348.390209
where:
bonds (distance) C4'-P energy: -56.536
bonds (distance) P-C4' energy: -64.610
flat angles C4'-P-C4' energy: -71.032
flat angles P-C4'-P energy: -48.477
tors. eta vs tors. theta energy: -107.736
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: 6, replica: 2
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -1137.829704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.829704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.411208 (E_RNA)
where:
Base-Base interactions energy: -795.406
where: short stacking energy: -322.339
Base-Backbone interact. energy: -2.665
local terms energy: -341.339872
where:
bonds (distance) C4'-P energy: -60.738
bonds (distance) P-C4' energy: -61.561
flat angles C4'-P-C4' energy: -76.843
flat angles P-C4'-P energy: -48.411
tors. eta vs tors. theta energy: -93.787
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -1122.451317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.451317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.374004 (E_RNA)
where:
Base-Base interactions energy: -807.601
where: short stacking energy: -328.641
Base-Backbone interact. energy: -1.050
local terms energy: -317.723195
where:
bonds (distance) C4'-P energy: -46.037
bonds (distance) P-C4' energy: -57.731
flat angles C4'-P-C4' energy: -70.829
flat angles P-C4'-P energy: -46.128
tors. eta vs tors. theta energy: -96.998
Dist. restrs. and SS energy: 3.923 (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: 8
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -1073.382040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.382040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.333920 (E_RNA)
where:
Base-Base interactions energy: -781.287
where: short stacking energy: -310.198
Base-Backbone interact. energy: -0.181
local terms energy: -295.865663
where:
bonds (distance) C4'-P energy: -55.392
bonds (distance) P-C4' energy: -45.179
flat angles C4'-P-C4' energy: -60.066
flat angles P-C4'-P energy: -48.627
tors. eta vs tors. theta energy: -86.602
Dist. restrs. and SS energy: 3.952 (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: 10
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -1013.395351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.395351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.865791 (E_RNA)
where:
Base-Base interactions energy: -735.490
where: short stacking energy: -289.640
Base-Backbone interact. energy: -2.127
local terms energy: -281.248865
where:
bonds (distance) C4'-P energy: -48.139
bonds (distance) P-C4' energy: -53.653
flat angles C4'-P-C4' energy: -62.739
flat angles P-C4'-P energy: -44.626
tors. eta vs tors. theta energy: -72.093
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: 10, replica: 6
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -1049.350911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.350911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.953283 (E_RNA)
where:
Base-Base interactions energy: -742.808
where: short stacking energy: -305.158
Base-Backbone interact. energy: 0.554
local terms energy: -313.431158
where:
bonds (distance) C4'-P energy: -61.788
bonds (distance) P-C4' energy: -51.152
flat angles C4'-P-C4' energy: -62.847
flat angles P-C4'-P energy: -47.129
tors. eta vs tors. theta energy: -90.515
Dist. restrs. and SS energy: 5.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1310.142020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.142020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.269929 (E_RNA)
where:
Base-Base interactions energy: -963.886
where: short stacking energy: -390.946
Base-Backbone interact. energy: -1.186
local terms energy: -347.198513
where:
bonds (distance) C4'-P energy: -54.375
bonds (distance) P-C4' energy: -65.215
flat angles C4'-P-C4' energy: -71.774
flat angles P-C4'-P energy: -52.967
tors. eta vs tors. theta energy: -102.868
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1266.752560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.752560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.813150 (E_RNA)
where:
Base-Base interactions energy: -909.040
where: short stacking energy: -389.153
Base-Backbone interact. energy: -1.039
local terms energy: -358.734476
where:
bonds (distance) C4'-P energy: -59.333
bonds (distance) P-C4' energy: -67.374
flat angles C4'-P-C4' energy: -72.255
flat angles P-C4'-P energy: -44.855
tors. eta vs tors. theta energy: -114.916
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1248.079256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.079256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.989775 (E_RNA)
where:
Base-Base interactions energy: -895.422
where: short stacking energy: -372.466
Base-Backbone interact. energy: 3.225
local terms energy: -358.792753
where:
bonds (distance) C4'-P energy: -57.969
bonds (distance) P-C4' energy: -67.518
flat angles C4'-P-C4' energy: -78.183
flat angles P-C4'-P energy: -54.394
tors. eta vs tors. theta energy: -100.730
Dist. restrs. and SS energy: 2.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1211.741759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.741759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.739861 (E_RNA)
where:
Base-Base interactions energy: -859.285
where: short stacking energy: -347.977
Base-Backbone interact. energy: 0.373
local terms energy: -353.828725
where:
bonds (distance) C4'-P energy: -61.091
bonds (distance) P-C4' energy: -69.881
flat angles C4'-P-C4' energy: -67.791
flat angles P-C4'-P energy: -54.664
tors. eta vs tors. theta energy: -100.402
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -1195.616937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.616937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.850280 (E_RNA)
where:
Base-Base interactions energy: -858.755
where: short stacking energy: -352.200
Base-Backbone interact. energy: -0.865
local terms energy: -338.229549
where:
bonds (distance) C4'-P energy: -64.969
bonds (distance) P-C4' energy: -63.831
flat angles C4'-P-C4' energy: -71.064
flat angles P-C4'-P energy: -38.012
tors. eta vs tors. theta energy: -100.353
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -1139.361358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.361358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.213240 (E_RNA)
where:
Base-Base interactions energy: -823.715
where: short stacking energy: -339.925
Base-Backbone interact. energy: -0.876
local terms energy: -316.621895
where:
bonds (distance) C4'-P energy: -54.212
bonds (distance) P-C4' energy: -53.002
flat angles C4'-P-C4' energy: -73.887
flat angles P-C4'-P energy: -38.602
tors. eta vs tors. theta energy: -96.920
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: 7, replica: 2
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -1114.136167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.136167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.095168 (E_RNA)
where:
Base-Base interactions energy: -817.275
where: short stacking energy: -330.654
Base-Backbone interact. energy: 0.653
local terms energy: -299.472600
where:
bonds (distance) C4'-P energy: -46.201
bonds (distance) P-C4' energy: -56.092
flat angles C4'-P-C4' energy: -63.378
flat angles P-C4'-P energy: -38.384
tors. eta vs tors. theta energy: -95.417
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: 8, replica: 10
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -1031.547451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.547451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.913731 (E_RNA)
where:
Base-Base interactions energy: -748.026
where: short stacking energy: -307.076
Base-Backbone interact. energy: -1.331
local terms energy: -285.557131
where:
bonds (distance) C4'-P energy: -47.655
bonds (distance) P-C4' energy: -49.272
flat angles C4'-P-C4' energy: -67.263
flat angles P-C4'-P energy: -36.055
tors. eta vs tors. theta energy: -85.312
Dist. restrs. and SS energy: 3.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -986.854190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.854190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.765775 (E_RNA)
where:
Base-Base interactions energy: -725.300
where: short stacking energy: -279.836
Base-Backbone interact. energy: 0.776
local terms energy: -269.242451
where:
bonds (distance) C4'-P energy: -50.699
bonds (distance) P-C4' energy: -43.349
flat angles C4'-P-C4' energy: -65.654
flat angles P-C4'-P energy: -36.228
tors. eta vs tors. theta energy: -73.313
Dist. restrs. and SS energy: 6.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -999.190451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.190451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.666083 (E_RNA)
where:
Base-Base interactions energy: -693.579
where: short stacking energy: -258.549
Base-Backbone interact. energy: -0.723
local terms energy: -308.364115
where:
bonds (distance) C4'-P energy: -57.906
bonds (distance) P-C4' energy: -56.793
flat angles C4'-P-C4' energy: -71.418
flat angles P-C4'-P energy: -51.126
tors. eta vs tors. theta energy: -71.122
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1311.613271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.613271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.775543 (E_RNA)
where:
Base-Base interactions energy: -932.769
where: short stacking energy: -378.311
Base-Backbone interact. energy: -0.681
local terms energy: -380.325024
where:
bonds (distance) C4'-P energy: -71.590
bonds (distance) P-C4' energy: -71.792
flat angles C4'-P-C4' energy: -79.882
flat angles P-C4'-P energy: -53.420
tors. eta vs tors. theta energy: -103.641
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1282.167262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.167262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.756747 (E_RNA)
where:
Base-Base interactions energy: -911.935
where: short stacking energy: -384.689
Base-Backbone interact. energy: -2.111
local terms energy: -369.711461
where:
bonds (distance) C4'-P energy: -67.416
bonds (distance) P-C4' energy: -66.062
flat angles C4'-P-C4' energy: -69.985
flat angles P-C4'-P energy: -53.092
tors. eta vs tors. theta energy: -113.157
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: 3, replica: 7
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1261.568479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.568479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.183350 (E_RNA)
where:
Base-Base interactions energy: -904.330
where: short stacking energy: -362.752
Base-Backbone interact. energy: -0.961
local terms energy: -357.891564
where:
bonds (distance) C4'-P energy: -68.289
bonds (distance) P-C4' energy: -61.853
flat angles C4'-P-C4' energy: -67.911
flat angles P-C4'-P energy: -50.422
tors. eta vs tors. theta energy: -109.417
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: 4, replica: 9
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1239.742557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.742557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.524770 (E_RNA)
where:
Base-Base interactions energy: -875.134
where: short stacking energy: -358.776
Base-Backbone interact. energy: -0.873
local terms energy: -365.517664
where:
bonds (distance) C4'-P energy: -65.563
bonds (distance) P-C4' energy: -66.469
flat angles C4'-P-C4' energy: -74.482
flat angles P-C4'-P energy: -49.938
tors. eta vs tors. theta energy: -109.066
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1149.451992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.451992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.530221 (E_RNA)
where:
Base-Base interactions energy: -824.108
where: short stacking energy: -342.689
Base-Backbone interact. energy: -0.665
local terms energy: -326.756829
where:
bonds (distance) C4'-P energy: -67.837
bonds (distance) P-C4' energy: -62.882
flat angles C4'-P-C4' energy: -74.986
flat angles P-C4'-P energy: -26.936
tors. eta vs tors. theta energy: -94.117
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -1177.090594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.090594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.624590 (E_RNA)
where:
Base-Base interactions energy: -838.421
where: short stacking energy: -347.116
Base-Backbone interact. energy: -0.583
local terms energy: -340.620725
where:
bonds (distance) C4'-P energy: -57.403
bonds (distance) P-C4' energy: -55.663
flat angles C4'-P-C4' energy: -76.772
flat angles P-C4'-P energy: -47.662
tors. eta vs tors. theta energy: -103.121
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: 7, replica: 2
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -1108.636884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.636884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.497943 (E_RNA)
where:
Base-Base interactions energy: -788.604
where: short stacking energy: -320.695
Base-Backbone interact. energy: 0.418
local terms energy: -322.312217
where:
bonds (distance) C4'-P energy: -52.465
bonds (distance) P-C4' energy: -60.970
flat angles C4'-P-C4' energy: -66.529
flat angles P-C4'-P energy: -51.899
tors. eta vs tors. theta energy: -90.449
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -1032.797279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.797279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.598932 (E_RNA)
where:
Base-Base interactions energy: -744.068
where: short stacking energy: -295.146
Base-Backbone interact. energy: 0.624
local terms energy: -292.155261
where:
bonds (distance) C4'-P energy: -59.148
bonds (distance) P-C4' energy: -54.874
flat angles C4'-P-C4' energy: -65.376
flat angles P-C4'-P energy: -41.637
tors. eta vs tors. theta energy: -71.120
Dist. restrs. and SS energy: 2.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -1029.732869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.732869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.409605 (E_RNA)
where:
Base-Base interactions energy: -734.259
where: short stacking energy: -280.107
Base-Backbone interact. energy: -1.010
local terms energy: -297.141210
where:
bonds (distance) C4'-P energy: -52.028
bonds (distance) P-C4' energy: -61.352
flat angles C4'-P-C4' energy: -60.961
flat angles P-C4'-P energy: -47.147
tors. eta vs tors. theta energy: -75.653
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: 10, replica: 6
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -1019.134819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.134819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.223268 (E_RNA)
where:
Base-Base interactions energy: -730.776
where: short stacking energy: -280.976
Base-Backbone interact. energy: -0.419
local terms energy: -294.028400
where:
bonds (distance) C4'-P energy: -43.403
bonds (distance) P-C4' energy: -63.918
flat angles C4'-P-C4' energy: -65.464
flat angles P-C4'-P energy: -39.128
tors. eta vs tors. theta energy: -82.115
Dist. restrs. and SS energy: 6.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1328.117336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.117336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.487321 (E_RNA)
where:
Base-Base interactions energy: -955.354
where: short stacking energy: -381.711
Base-Backbone interact. energy: -1.049
local terms energy: -373.084180
where:
bonds (distance) C4'-P energy: -61.338
bonds (distance) P-C4' energy: -71.444
flat angles C4'-P-C4' energy: -84.447
flat angles P-C4'-P energy: -50.210
tors. eta vs tors. theta energy: -105.645
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: 2, replica: 5
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1287.896455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.896455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.886123 (E_RNA)
where:
Base-Base interactions energy: -898.141
where: short stacking energy: -379.787
Base-Backbone interact. energy: -1.019
local terms energy: -390.726796
where:
bonds (distance) C4'-P energy: -69.063
bonds (distance) P-C4' energy: -71.179
flat angles C4'-P-C4' energy: -79.248
flat angles P-C4'-P energy: -58.759
tors. eta vs tors. theta energy: -112.479
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: 3, replica: 7
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1234.248036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.248036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.238114 (E_RNA)
where:
Base-Base interactions energy: -874.785
where: short stacking energy: -363.807
Base-Backbone interact. energy: 0.361
local terms energy: -361.814495
where:
bonds (distance) C4'-P energy: -54.665
bonds (distance) P-C4' energy: -63.684
flat angles C4'-P-C4' energy: -76.545
flat angles P-C4'-P energy: -60.269
tors. eta vs tors. theta energy: -106.651
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: 4, replica: 9
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1221.864063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.864063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.867676 (E_RNA)
where:
Base-Base interactions energy: -872.716
where: short stacking energy: -361.641
Base-Backbone interact. energy: 0.213
local terms energy: -351.364958
where:
bonds (distance) C4'-P energy: -58.102
bonds (distance) P-C4' energy: -64.686
flat angles C4'-P-C4' energy: -78.352
flat angles P-C4'-P energy: -48.841
tors. eta vs tors. theta energy: -101.385
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -1152.654145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.654145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.252294 (E_RNA)
where:
Base-Base interactions energy: -835.719
where: short stacking energy: -332.789
Base-Backbone interact. energy: 0.409
local terms energy: -318.942865
where:
bonds (distance) C4'-P energy: -56.721
bonds (distance) P-C4' energy: -51.559
flat angles C4'-P-C4' energy: -66.013
flat angles P-C4'-P energy: -52.233
tors. eta vs tors. theta energy: -92.417
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -1154.150764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.150764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.149926 (E_RNA)
where:
Base-Base interactions energy: -833.468
where: short stacking energy: -338.336
Base-Backbone interact. energy: -0.202
local terms energy: -322.479415
where:
bonds (distance) C4'-P energy: -62.757
bonds (distance) P-C4' energy: -55.633
flat angles C4'-P-C4' energy: -71.110
flat angles P-C4'-P energy: -34.022
tors. eta vs tors. theta energy: -98.958
Dist. restrs. and SS energy: 1.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -1098.608427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.608427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.983024 (E_RNA)
where:
Base-Base interactions energy: -772.332
where: short stacking energy: -303.146
Base-Backbone interact. energy: 1.301
local terms energy: -329.951622
where:
bonds (distance) C4'-P energy: -70.119
bonds (distance) P-C4' energy: -58.935
flat angles C4'-P-C4' energy: -66.918
flat angles P-C4'-P energy: -49.837
tors. eta vs tors. theta energy: -84.143
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: 8, replica: 10
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -1020.380012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.380012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.388135 (E_RNA)
where:
Base-Base interactions energy: -734.042
where: short stacking energy: -289.485
Base-Backbone interact. energy: 3.411
local terms energy: -295.757133
where:
bonds (distance) C4'-P energy: -63.056
bonds (distance) P-C4' energy: -60.911
flat angles C4'-P-C4' energy: -52.326
flat angles P-C4'-P energy: -43.033
tors. eta vs tors. theta energy: -76.430
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -1057.111609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.111609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.638506 (E_RNA)
where:
Base-Base interactions energy: -769.416
where: short stacking energy: -310.028
Base-Backbone interact. energy: 0.451
local terms energy: -290.672813
where:
bonds (distance) C4'-P energy: -53.751
bonds (distance) P-C4' energy: -49.728
flat angles C4'-P-C4' energy: -61.090
flat angles P-C4'-P energy: -43.175
tors. eta vs tors. theta energy: -82.928
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -1049.364888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.364888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.423677 (E_RNA)
where:
Base-Base interactions energy: -758.761
where: short stacking energy: -291.439
Base-Backbone interact. energy: -1.549
local terms energy: -292.114261
where:
bonds (distance) C4'-P energy: -51.089
bonds (distance) P-C4' energy: -54.076
flat angles C4'-P-C4' energy: -64.854
flat angles P-C4'-P energy: -43.250
tors. eta vs tors. theta energy: -78.846
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1312.838473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.838473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.237289 (E_RNA)
where:
Base-Base interactions energy: -960.801
where: short stacking energy: -385.327
Base-Backbone interact. energy: 3.311
local terms energy: -357.746802
where:
bonds (distance) C4'-P energy: -65.310
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -68.634
flat angles P-C4'-P energy: -60.436
tors. eta vs tors. theta energy: -106.353
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: 2, replica: 5
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1287.456607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.456607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.631398 (E_RNA)
where:
Base-Base interactions energy: -903.759
where: short stacking energy: -376.068
Base-Backbone interact. energy: -2.081
local terms energy: -383.791270
where:
bonds (distance) C4'-P energy: -75.445
bonds (distance) P-C4' energy: -70.069
flat angles C4'-P-C4' energy: -78.605
flat angles P-C4'-P energy: -49.546
tors. eta vs tors. theta energy: -110.126
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1245.728480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.728480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.618040 (E_RNA)
where:
Base-Base interactions energy: -912.458
where: short stacking energy: -384.042
Base-Backbone interact. energy: 1.033
local terms energy: -336.193092
where:
bonds (distance) C4'-P energy: -57.508
bonds (distance) P-C4' energy: -53.250
flat angles C4'-P-C4' energy: -74.739
flat angles P-C4'-P energy: -41.970
tors. eta vs tors. theta energy: -108.727
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: 4, replica: 9
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -1228.593255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.593255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.210493 (E_RNA)
where:
Base-Base interactions energy: -881.803
where: short stacking energy: -363.572
Base-Backbone interact. energy: -2.055
local terms energy: -346.351956
where:
bonds (distance) C4'-P energy: -59.403
bonds (distance) P-C4' energy: -54.123
flat angles C4'-P-C4' energy: -73.712
flat angles P-C4'-P energy: -52.332
tors. eta vs tors. theta energy: -106.781
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: 1
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -1189.423764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.423764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.772994 (E_RNA)
where:
Base-Base interactions energy: -843.155
where: short stacking energy: -332.939
Base-Backbone interact. energy: -1.717
local terms energy: -345.900850
where:
bonds (distance) C4'-P energy: -68.229
bonds (distance) P-C4' energy: -59.313
flat angles C4'-P-C4' energy: -69.264
flat angles P-C4'-P energy: -54.080
tors. eta vs tors. theta energy: -95.015
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: 6, replica: 3
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -1168.600684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.600684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.373669 (E_RNA)
where:
Base-Base interactions energy: -839.231
where: short stacking energy: -339.883
Base-Backbone interact. energy: 0.832
local terms energy: -331.974840
where:
bonds (distance) C4'-P energy: -57.235
bonds (distance) P-C4' energy: -63.784
flat angles C4'-P-C4' energy: -65.326
flat angles P-C4'-P energy: -45.639
tors. eta vs tors. theta energy: -99.991
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -1125.645906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.645906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.673804 (E_RNA)
where:
Base-Base interactions energy: -810.834
where: short stacking energy: -325.167
Base-Backbone interact. energy: -0.433
local terms energy: -317.406398
where:
bonds (distance) C4'-P energy: -46.464
bonds (distance) P-C4' energy: -64.944
flat angles C4'-P-C4' energy: -65.640
flat angles P-C4'-P energy: -41.187
tors. eta vs tors. theta energy: -99.172
Dist. restrs. and SS energy: 3.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -1025.664803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.664803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.269332 (E_RNA)
where:
Base-Base interactions energy: -740.454
where: short stacking energy: -283.960
Base-Backbone interact. energy: 5.098
local terms energy: -292.912744
where:
bonds (distance) C4'-P energy: -59.837
bonds (distance) P-C4' energy: -67.861
flat angles C4'-P-C4' energy: -52.878
flat angles P-C4'-P energy: -38.811
tors. eta vs tors. theta energy: -73.526
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: 9, replica: 6
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -1075.021138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.021138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.415576 (E_RNA)
where:
Base-Base interactions energy: -772.737
where: short stacking energy: -304.457
Base-Backbone interact. energy: 0.922
local terms energy: -307.601141
where:
bonds (distance) C4'-P energy: -52.644
bonds (distance) P-C4' energy: -61.251
flat angles C4'-P-C4' energy: -53.997
flat angles P-C4'-P energy: -48.798
tors. eta vs tors. theta energy: -90.911
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: 10, replica: 8
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -1031.255652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.255652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.045292 (E_RNA)
where:
Base-Base interactions energy: -723.004
where: short stacking energy: -296.198
Base-Backbone interact. energy: -0.610
local terms energy: -311.471117
where:
bonds (distance) C4'-P energy: -50.394
bonds (distance) P-C4' energy: -64.676
flat angles C4'-P-C4' energy: -61.048
flat angles P-C4'-P energy: -45.451
tors. eta vs tors. theta energy: -89.901
Dist. restrs. and SS energy: 3.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1330.103675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.103675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.657547 (E_RNA)
where:
Base-Base interactions energy: -955.345
where: short stacking energy: -373.452
Base-Backbone interact. energy: -2.828
local terms energy: -373.484370
where:
bonds (distance) C4'-P energy: -68.391
bonds (distance) P-C4' energy: -63.409
flat angles C4'-P-C4' energy: -77.797
flat angles P-C4'-P energy: -58.951
tors. eta vs tors. theta energy: -104.936
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1274.828110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.828110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.130740 (E_RNA)
where:
Base-Base interactions energy: -910.222
where: short stacking energy: -368.302
Base-Backbone interact. energy: -0.282
local terms energy: -366.626655
where:
bonds (distance) C4'-P energy: -58.981
bonds (distance) P-C4' energy: -76.040
flat angles C4'-P-C4' energy: -72.721
flat angles P-C4'-P energy: -50.410
tors. eta vs tors. theta energy: -108.474
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1243.268915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.268915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.632017 (E_RNA)
where:
Base-Base interactions energy: -871.578
where: short stacking energy: -339.727
Base-Backbone interact. energy: -1.516
local terms energy: -371.538199
where:
bonds (distance) C4'-P energy: -72.661
bonds (distance) P-C4' energy: -71.243
flat angles C4'-P-C4' energy: -71.997
flat angles P-C4'-P energy: -55.356
tors. eta vs tors. theta energy: -100.282
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1214.598334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.598334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.709080 (E_RNA)
where:
Base-Base interactions energy: -862.440
where: short stacking energy: -371.352
Base-Backbone interact. energy: -1.331
local terms energy: -352.937656
where:
bonds (distance) C4'-P energy: -58.783
bonds (distance) P-C4' energy: -61.186
flat angles C4'-P-C4' energy: -75.311
flat angles P-C4'-P energy: -50.329
tors. eta vs tors. theta energy: -107.328
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -1201.491122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.491122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.327469 (E_RNA)
where:
Base-Base interactions energy: -871.500
where: short stacking energy: -367.981
Base-Backbone interact. energy: -0.889
local terms energy: -330.938526
where:
bonds (distance) C4'-P energy: -52.523
bonds (distance) P-C4' energy: -60.354
flat angles C4'-P-C4' energy: -70.786
flat angles P-C4'-P energy: -38.188
tors. eta vs tors. theta energy: -109.087
Dist. restrs. and SS energy: 1.836 (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: 3
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -1157.657149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.657149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.672365 (E_RNA)
where:
Base-Base interactions energy: -819.759
where: short stacking energy: -340.076
Base-Backbone interact. energy: -1.426
local terms energy: -338.487424
where:
bonds (distance) C4'-P energy: -59.626
bonds (distance) P-C4' energy: -57.439
flat angles C4'-P-C4' energy: -72.980
flat angles P-C4'-P energy: -48.793
tors. eta vs tors. theta energy: -99.649
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -1142.387287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.387287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.542874 (E_RNA)
where:
Base-Base interactions energy: -816.333
where: short stacking energy: -332.619
Base-Backbone interact. energy: -1.623
local terms energy: -326.587147
where:
bonds (distance) C4'-P energy: -66.135
bonds (distance) P-C4' energy: -44.706
flat angles C4'-P-C4' energy: -69.117
flat angles P-C4'-P energy: -49.584
tors. eta vs tors. theta energy: -97.045
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: 8, replica: 6
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -1105.162254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.162254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.397078 (E_RNA)
where:
Base-Base interactions energy: -800.936
where: short stacking energy: -324.234
Base-Backbone interact. energy: 1.310
local terms energy: -309.770935
where:
bonds (distance) C4'-P energy: -57.172
bonds (distance) P-C4' energy: -49.096
flat angles C4'-P-C4' energy: -58.824
flat angles P-C4'-P energy: -44.806
tors. eta vs tors. theta energy: -99.874
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: 9, replica: 10
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -991.830239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.830239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.425179 (E_RNA)
where:
Base-Base interactions energy: -717.055
where: short stacking energy: -278.864
Base-Backbone interact. energy: 7.084
local terms energy: -290.681457
where:
bonds (distance) C4'-P energy: -53.309
bonds (distance) P-C4' energy: -58.597
flat angles C4'-P-C4' energy: -63.724
flat angles P-C4'-P energy: -39.880
tors. eta vs tors. theta energy: -75.172
Dist. restrs. and SS energy: 4.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.228 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -1044.760769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.760769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.150100 (E_RNA)
where:
Base-Base interactions energy: -745.407
where: short stacking energy: -299.721
Base-Backbone interact. energy: -1.108
local terms energy: -301.634905
where:
bonds (distance) C4'-P energy: -50.146
bonds (distance) P-C4' energy: -52.445
flat angles C4'-P-C4' energy: -65.918
flat angles P-C4'-P energy: -41.844
tors. eta vs tors. theta energy: -91.282
Dist. restrs. and SS energy: 3.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1304.253055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.253055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.704918 (E_RNA)
where:
Base-Base interactions energy: -931.080
where: short stacking energy: -377.842
Base-Backbone interact. energy: -1.713
local terms energy: -372.912031
where:
bonds (distance) C4'-P energy: -66.740
bonds (distance) P-C4' energy: -67.309
flat angles C4'-P-C4' energy: -75.874
flat angles P-C4'-P energy: -53.000
tors. eta vs tors. theta energy: -109.990
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: 2, replica: 5
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1279.482328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.482328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.842388 (E_RNA)
where:
Base-Base interactions energy: -903.972
where: short stacking energy: -372.366
Base-Backbone interact. energy: -0.101
local terms energy: -376.769103
where:
bonds (distance) C4'-P energy: -67.436
bonds (distance) P-C4' energy: -68.868
flat angles C4'-P-C4' energy: -77.879
flat angles P-C4'-P energy: -55.032
tors. eta vs tors. theta energy: -107.554
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1249.457332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.457332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.240779 (E_RNA)
where:
Base-Base interactions energy: -892.290
where: short stacking energy: -384.852
Base-Backbone interact. energy: -1.490
local terms energy: -357.461163
where:
bonds (distance) C4'-P energy: -63.380
bonds (distance) P-C4' energy: -64.062
flat angles C4'-P-C4' energy: -71.517
flat angles P-C4'-P energy: -43.177
tors. eta vs tors. theta energy: -115.325
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1231.137057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.137057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.838219 (E_RNA)
where:
Base-Base interactions energy: -865.998
where: short stacking energy: -359.107
Base-Backbone interact. energy: -1.595
local terms energy: -365.245167
where:
bonds (distance) C4'-P energy: -67.148
bonds (distance) P-C4' energy: -64.460
flat angles C4'-P-C4' energy: -73.864
flat angles P-C4'-P energy: -54.478
tors. eta vs tors. theta energy: -105.295
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: 5, replica: 1
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -1167.958538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.958538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.722845 (E_RNA)
where:
Base-Base interactions energy: -832.091
where: short stacking energy: -346.137
Base-Backbone interact. energy: -0.724
local terms energy: -337.907859
where:
bonds (distance) C4'-P energy: -62.579
bonds (distance) P-C4' energy: -45.890
flat angles C4'-P-C4' energy: -79.173
flat angles P-C4'-P energy: -50.848
tors. eta vs tors. theta energy: -99.418
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -1144.483809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.483809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.757937 (E_RNA)
where:
Base-Base interactions energy: -832.023
where: short stacking energy: -345.090
Base-Backbone interact. energy: -1.682
local terms energy: -313.053173
where:
bonds (distance) C4'-P energy: -52.233
bonds (distance) P-C4' energy: -46.126
flat angles C4'-P-C4' energy: -71.266
flat angles P-C4'-P energy: -48.705
tors. eta vs tors. theta energy: -94.723
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -1146.420656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.420656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.054155 (E_RNA)
where:
Base-Base interactions energy: -816.410
where: short stacking energy: -328.205
Base-Backbone interact. energy: -1.432
local terms energy: -331.211867
where:
bonds (distance) C4'-P energy: -51.136
bonds (distance) P-C4' energy: -59.794
flat angles C4'-P-C4' energy: -68.314
flat angles P-C4'-P energy: -52.881
tors. eta vs tors. theta energy: -99.087
Dist. restrs. and SS energy: 2.633 (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: 2
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -1092.067285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.067285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.368364 (E_RNA)
where:
Base-Base interactions energy: -785.509
where: short stacking energy: -308.978
Base-Backbone interact. energy: -0.584
local terms energy: -309.275211
where:
bonds (distance) C4'-P energy: -47.875
bonds (distance) P-C4' energy: -54.703
flat angles C4'-P-C4' energy: -72.853
flat angles P-C4'-P energy: -41.835
tors. eta vs tors. theta energy: -92.008
Dist. restrs. and SS energy: 3.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -977.186111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.186111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.958861 (E_RNA)
where:
Base-Base interactions energy: -700.328
where: short stacking energy: -275.852
Base-Backbone interact. energy: -0.273
local terms energy: -280.358073
where:
bonds (distance) C4'-P energy: -58.034
bonds (distance) P-C4' energy: -56.692
flat angles C4'-P-C4' energy: -60.358
flat angles P-C4'-P energy: -31.841
tors. eta vs tors. theta energy: -73.432
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: 8
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -991.820107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.820107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.866019 (E_RNA)
where:
Base-Base interactions energy: -723.991
where: short stacking energy: -275.982
Base-Backbone interact. energy: -1.640
local terms energy: -275.274167
where:
bonds (distance) C4'-P energy: -53.753
bonds (distance) P-C4' energy: -46.893
flat angles C4'-P-C4' energy: -57.823
flat angles P-C4'-P energy: -38.433
tors. eta vs tors. theta energy: -78.372
Dist. restrs. and SS energy: 9.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1332.299191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.299191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.322687 (E_RNA)
where:
Base-Base interactions energy: -959.349
where: short stacking energy: -375.901
Base-Backbone interact. energy: -1.444
local terms energy: -373.529279
where:
bonds (distance) C4'-P energy: -68.908
bonds (distance) P-C4' energy: -66.585
flat angles C4'-P-C4' energy: -74.745
flat angles P-C4'-P energy: -53.741
tors. eta vs tors. theta energy: -109.551
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: 2, replica: 5
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1297.454839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.454839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.533882 (E_RNA)
where:
Base-Base interactions energy: -915.548
where: short stacking energy: -381.044
Base-Backbone interact. energy: 0.976
local terms energy: -385.962502
where:
bonds (distance) C4'-P energy: -73.727
bonds (distance) P-C4' energy: -70.356
flat angles C4'-P-C4' energy: -79.406
flat angles P-C4'-P energy: -53.325
tors. eta vs tors. theta energy: -109.148
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: 3, replica: 7
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -1252.183945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.183945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.554498 (E_RNA)
where:
Base-Base interactions energy: -884.379
where: short stacking energy: -364.397
Base-Backbone interact. energy: -0.115
local terms energy: -370.060869
where:
bonds (distance) C4'-P energy: -65.903
bonds (distance) P-C4' energy: -68.969
flat angles C4'-P-C4' energy: -74.562
flat angles P-C4'-P energy: -46.310
tors. eta vs tors. theta energy: -114.317
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1195.516645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.516645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.150602 (E_RNA)
where:
Base-Base interactions energy: -847.479
where: short stacking energy: -358.648
Base-Backbone interact. energy: -0.755
local terms energy: -348.916803
where:
bonds (distance) C4'-P energy: -63.446
bonds (distance) P-C4' energy: -61.249
flat angles C4'-P-C4' energy: -75.718
flat angles P-C4'-P energy: -41.463
tors. eta vs tors. theta energy: -107.040
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: 5, replica: 1
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -1167.577844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.577844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.441937 (E_RNA)
where:
Base-Base interactions energy: -820.230
where: short stacking energy: -333.670
Base-Backbone interact. energy: -1.059
local terms energy: -348.152019
where:
bonds (distance) C4'-P energy: -60.059
bonds (distance) P-C4' energy: -66.937
flat angles C4'-P-C4' energy: -74.357
flat angles P-C4'-P energy: -45.945
tors. eta vs tors. theta energy: -100.854
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -1173.911211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.911211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.062234 (E_RNA)
where:
Base-Base interactions energy: -830.919
where: short stacking energy: -349.707
Base-Backbone interact. energy: -0.247
local terms energy: -343.896304
where:
bonds (distance) C4'-P energy: -53.470
bonds (distance) P-C4' energy: -62.671
flat angles C4'-P-C4' energy: -73.908
flat angles P-C4'-P energy: -49.263
tors. eta vs tors. theta energy: -104.584
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -1123.453039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.453039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.357438 (E_RNA)
where:
Base-Base interactions energy: -812.232
where: short stacking energy: -333.046
Base-Backbone interact. energy: -1.243
local terms energy: -313.556716
where:
bonds (distance) C4'-P energy: -53.129
bonds (distance) P-C4' energy: -61.594
flat angles C4'-P-C4' energy: -60.092
flat angles P-C4'-P energy: -48.687
tors. eta vs tors. theta energy: -90.054
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -1071.466233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.466233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.503827 (E_RNA)
where:
Base-Base interactions energy: -762.075
where: short stacking energy: -313.823
Base-Backbone interact. energy: 1.937
local terms energy: -313.365858
where:
bonds (distance) C4'-P energy: -55.778
bonds (distance) P-C4' energy: -57.781
flat angles C4'-P-C4' energy: -65.367
flat angles P-C4'-P energy: -41.013
tors. eta vs tors. theta energy: -93.427
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: 9, replica: 10
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -1007.812338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.812338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.423725 (E_RNA)
where:
Base-Base interactions energy: -723.626
where: short stacking energy: -293.331
Base-Backbone interact. energy: -0.914
local terms energy: -293.146158
where:
bonds (distance) C4'-P energy: -50.957
bonds (distance) P-C4' energy: -55.817
flat angles C4'-P-C4' energy: -67.436
flat angles P-C4'-P energy: -48.628
tors. eta vs tors. theta energy: -70.308
Dist. restrs. and SS energy: 8.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -992.538385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.538385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.936382 (E_RNA)
where:
Base-Base interactions energy: -727.959
where: short stacking energy: -294.295
Base-Backbone interact. energy: -0.960
local terms energy: -273.017241
where:
bonds (distance) C4'-P energy: -46.769
bonds (distance) P-C4' energy: -51.347
flat angles C4'-P-C4' energy: -55.293
flat angles P-C4'-P energy: -38.822
tors. eta vs tors. theta energy: -80.787
Dist. restrs. and SS energy: 9.398 (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: 5
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1285.322970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.322970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.998485 (E_RNA)
where:
Base-Base interactions energy: -905.522
where: short stacking energy: -367.163
Base-Backbone interact. energy: -0.294
local terms energy: -381.182314
where:
bonds (distance) C4'-P energy: -67.748
bonds (distance) P-C4' energy: -65.733
flat angles C4'-P-C4' energy: -85.743
flat angles P-C4'-P energy: -47.647
tors. eta vs tors. theta energy: -114.312
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: 2, replica: 4
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1304.796368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.796368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.332583 (E_RNA)
where:
Base-Base interactions energy: -933.184
where: short stacking energy: -375.865
Base-Backbone interact. energy: -1.804
local terms energy: -372.343929
where:
bonds (distance) C4'-P energy: -71.649
bonds (distance) P-C4' energy: -60.861
flat angles C4'-P-C4' energy: -71.315
flat angles P-C4'-P energy: -54.980
tors. eta vs tors. theta energy: -113.539
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: 3, replica: 7
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1251.949366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.949366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.881845 (E_RNA)
where:
Base-Base interactions energy: -874.972
where: short stacking energy: -368.091
Base-Backbone interact. energy: -1.454
local terms energy: -379.455626
where:
bonds (distance) C4'-P energy: -68.365
bonds (distance) P-C4' energy: -68.424
flat angles C4'-P-C4' energy: -72.000
flat angles P-C4'-P energy: -58.908
tors. eta vs tors. theta energy: -111.758
Dist. restrs. and SS energy: 3.932 (S_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: 238
Temperature: 1.050000
Total energy: -1217.492035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.492035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.514466 (E_RNA)
where:
Base-Base interactions energy: -875.794
where: short stacking energy: -372.866
Base-Backbone interact. energy: -1.778
local terms energy: -341.942885
where:
bonds (distance) C4'-P energy: -52.540
bonds (distance) P-C4' energy: -59.258
flat angles C4'-P-C4' energy: -70.044
flat angles P-C4'-P energy: -51.047
tors. eta vs tors. theta energy: -109.054
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -1173.090685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.090685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.273944 (E_RNA)
where:
Base-Base interactions energy: -815.944
where: short stacking energy: -334.954
Base-Backbone interact. energy: -1.800
local terms energy: -356.529547
where:
bonds (distance) C4'-P energy: -61.657
bonds (distance) P-C4' energy: -70.158
flat angles C4'-P-C4' energy: -78.852
flat angles P-C4'-P energy: -49.350
tors. eta vs tors. theta energy: -96.513
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -1144.013262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.013262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.425005 (E_RNA)
where:
Base-Base interactions energy: -814.950
where: short stacking energy: -331.981
Base-Backbone interact. energy: -0.297
local terms energy: -330.178444
where:
bonds (distance) C4'-P energy: -58.572
bonds (distance) P-C4' energy: -51.810
flat angles C4'-P-C4' energy: -73.943
flat angles P-C4'-P energy: -45.725
tors. eta vs tors. theta energy: -100.128
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -1150.727166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.727166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.039291 (E_RNA)
where:
Base-Base interactions energy: -844.194
where: short stacking energy: -331.788
Base-Backbone interact. energy: 0.882
local terms energy: -308.727784
where:
bonds (distance) C4'-P energy: -54.125
bonds (distance) P-C4' energy: -45.811
flat angles C4'-P-C4' energy: -73.552
flat angles P-C4'-P energy: -38.976
tors. eta vs tors. theta energy: -96.265
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -1095.728001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.728001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.016612 (E_RNA)
where:
Base-Base interactions energy: -778.538
where: short stacking energy: -314.115
Base-Backbone interact. energy: -0.411
local terms energy: -321.067125
where:
bonds (distance) C4'-P energy: -59.260
bonds (distance) P-C4' energy: -51.760
flat angles C4'-P-C4' energy: -71.185
flat angles P-C4'-P energy: -48.699
tors. eta vs tors. theta energy: -90.163
Dist. restrs. and SS energy: 4.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -1021.537476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.537476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.666724 (E_RNA)
where:
Base-Base interactions energy: -735.194
where: short stacking energy: -297.431
Base-Backbone interact. energy: -1.321
local terms energy: -290.688059
where:
bonds (distance) C4'-P energy: -55.606
bonds (distance) P-C4' energy: -68.736
flat angles C4'-P-C4' energy: -52.090
flat angles P-C4'-P energy: -28.003
tors. eta vs tors. theta energy: -86.253
Dist. restrs. and SS energy: 4.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -963.654303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.654303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.731541 (E_RNA)
where:
Base-Base interactions energy: -699.877
where: short stacking energy: -269.346
Base-Backbone interact. energy: 2.227
local terms energy: -271.082023
where:
bonds (distance) C4'-P energy: -44.223
bonds (distance) P-C4' energy: -50.903
flat angles C4'-P-C4' energy: -65.689
flat angles P-C4'-P energy: -38.417
tors. eta vs tors. theta energy: -71.850
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1293.063362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.063362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.635985 (E_RNA)
where:
Base-Base interactions energy: -912.236
where: short stacking energy: -382.051
Base-Backbone interact. energy: 0.530
local terms energy: -382.930057
where:
bonds (distance) C4'-P energy: -73.143
bonds (distance) P-C4' energy: -68.428
flat angles C4'-P-C4' energy: -79.235
flat angles P-C4'-P energy: -49.292
tors. eta vs tors. theta energy: -112.833
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1305.444152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.444152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.456712 (E_RNA)
where:
Base-Base interactions energy: -917.863
where: short stacking energy: -375.313
Base-Backbone interact. energy: -0.854
local terms energy: -388.739461
where:
bonds (distance) C4'-P energy: -69.546
bonds (distance) P-C4' energy: -74.366
flat angles C4'-P-C4' energy: -81.060
flat angles P-C4'-P energy: -52.042
tors. eta vs tors. theta energy: -111.726
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -1243.840331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.840331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.306193 (E_RNA)
where:
Base-Base interactions energy: -883.107
where: short stacking energy: -350.878
Base-Backbone interact. energy: 1.589
local terms energy: -364.788250
where:
bonds (distance) C4'-P energy: -71.254
bonds (distance) P-C4' energy: -58.557
flat angles C4'-P-C4' energy: -70.345
flat angles P-C4'-P energy: -58.138
tors. eta vs tors. theta energy: -106.494
Dist. restrs. and SS energy: 2.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -1192.818132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.818132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.370410 (E_RNA)
where:
Base-Base interactions energy: -839.363
where: short stacking energy: -352.847
Base-Backbone interact. energy: -0.277
local terms energy: -354.730170
where:
bonds (distance) C4'-P energy: -68.563
bonds (distance) P-C4' energy: -54.232
flat angles C4'-P-C4' energy: -75.738
flat angles P-C4'-P energy: -55.886
tors. eta vs tors. theta energy: -100.311
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: 5, replica: 1
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -1167.853376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.853376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.258907 (E_RNA)
where:
Base-Base interactions energy: -817.001
where: short stacking energy: -325.575
Base-Backbone interact. energy: -0.501
local terms energy: -352.757815
where:
bonds (distance) C4'-P energy: -76.516
bonds (distance) P-C4' energy: -66.749
flat angles C4'-P-C4' energy: -68.255
flat angles P-C4'-P energy: -54.947
tors. eta vs tors. theta energy: -86.291
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -1147.411259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.411259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.516049 (E_RNA)
where:
Base-Base interactions energy: -824.116
where: short stacking energy: -341.731
Base-Backbone interact. energy: 1.913
local terms energy: -328.313036
where:
bonds (distance) C4'-P energy: -53.578
bonds (distance) P-C4' energy: -55.822
flat angles C4'-P-C4' energy: -74.409
flat angles P-C4'-P energy: -40.110
tors. eta vs tors. theta energy: -104.394
Dist. restrs. and SS energy: 3.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -1102.415289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.415289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.307497 (E_RNA)
where:
Base-Base interactions energy: -791.992
where: short stacking energy: -302.822
Base-Backbone interact. energy: -1.027
local terms energy: -312.288980
where:
bonds (distance) C4'-P energy: -51.569
bonds (distance) P-C4' energy: -57.205
flat angles C4'-P-C4' energy: -71.583
flat angles P-C4'-P energy: -41.667
tors. eta vs tors. theta energy: -90.265
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -1049.149221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.149221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.954780 (E_RNA)
where:
Base-Base interactions energy: -770.113
where: short stacking energy: -318.151
Base-Backbone interact. energy: -0.325
local terms energy: -285.517108
where:
bonds (distance) C4'-P energy: -47.315
bonds (distance) P-C4' energy: -59.305
flat angles C4'-P-C4' energy: -66.777
flat angles P-C4'-P energy: -36.920
tors. eta vs tors. theta energy: -75.201
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: 9, replica: 2
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -1049.445707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.445707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.779753 (E_RNA)
where:
Base-Base interactions energy: -739.943
where: short stacking energy: -297.348
Base-Backbone interact. energy: -0.040
local terms energy: -311.797314
where:
bonds (distance) C4'-P energy: -54.972
bonds (distance) P-C4' energy: -58.810
flat angles C4'-P-C4' energy: -63.872
flat angles P-C4'-P energy: -45.623
tors. eta vs tors. theta energy: -88.520
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -946.683920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.683920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.651772 (E_RNA)
where:
Base-Base interactions energy: -691.978
where: short stacking energy: -267.524
Base-Backbone interact. energy: -0.717
local terms energy: -261.956875
where:
bonds (distance) C4'-P energy: -44.864
bonds (distance) P-C4' energy: -37.866
flat angles C4'-P-C4' energy: -69.467
flat angles P-C4'-P energy: -39.588
tors. eta vs tors. theta energy: -70.172
Dist. restrs. and SS energy: 7.968 (S_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: 240
Temperature: 0.900000
Total energy: -1324.207523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.207523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.254917 (E_RNA)
where:
Base-Base interactions energy: -940.415
where: short stacking energy: -396.294
Base-Backbone interact. energy: 1.004
local terms energy: -386.844531
where:
bonds (distance) C4'-P energy: -75.407
bonds (distance) P-C4' energy: -68.078
flat angles C4'-P-C4' energy: -77.472
flat angles P-C4'-P energy: -55.077
tors. eta vs tors. theta energy: -110.810
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1253.857721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.857721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.765640 (E_RNA)
where:
Base-Base interactions energy: -883.989
where: short stacking energy: -360.356
Base-Backbone interact. energy: -1.263
local terms energy: -370.513427
where:
bonds (distance) C4'-P energy: -64.169
bonds (distance) P-C4' energy: -63.800
flat angles C4'-P-C4' energy: -75.532
flat angles P-C4'-P energy: -57.345
tors. eta vs tors. theta energy: -109.667
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: 3, replica: 7
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1250.839168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.839168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.734099 (E_RNA)
where:
Base-Base interactions energy: -888.233
where: short stacking energy: -366.247
Base-Backbone interact. energy: 1.389
local terms energy: -365.891002
where:
bonds (distance) C4'-P energy: -67.924
bonds (distance) P-C4' energy: -60.542
flat angles C4'-P-C4' energy: -81.088
flat angles P-C4'-P energy: -48.313
tors. eta vs tors. theta energy: -108.024
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1215.931720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.931720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.680217 (E_RNA)
where:
Base-Base interactions energy: -858.306
where: short stacking energy: -363.011
Base-Backbone interact. energy: -1.730
local terms energy: -357.643431
where:
bonds (distance) C4'-P energy: -65.879
bonds (distance) P-C4' energy: -66.245
flat angles C4'-P-C4' energy: -65.847
flat angles P-C4'-P energy: -52.987
tors. eta vs tors. theta energy: -106.685
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1159.597852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.597852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.929092 (E_RNA)
where:
Base-Base interactions energy: -837.384
where: short stacking energy: -327.902
Base-Backbone interact. energy: -1.873
local terms energy: -322.672162
where:
bonds (distance) C4'-P energy: -52.748
bonds (distance) P-C4' energy: -65.500
flat angles C4'-P-C4' energy: -63.021
flat angles P-C4'-P energy: -46.799
tors. eta vs tors. theta energy: -94.603
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: 6, replica: 1
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -1120.192633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.192633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.555785 (E_RNA)
where:
Base-Base interactions energy: -799.745
where: short stacking energy: -318.655
Base-Backbone interact. energy: 1.814
local terms energy: -324.983178
where:
bonds (distance) C4'-P energy: -60.881
bonds (distance) P-C4' energy: -52.847
flat angles C4'-P-C4' energy: -63.368
flat angles P-C4'-P energy: -52.245
tors. eta vs tors. theta energy: -95.642
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -1098.698679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.698679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.717503 (E_RNA)
where:
Base-Base interactions energy: -781.748
where: short stacking energy: -309.032
Base-Backbone interact. energy: 1.288
local terms energy: -320.258044
where:
bonds (distance) C4'-P energy: -59.795
bonds (distance) P-C4' energy: -53.292
flat angles C4'-P-C4' energy: -71.616
flat angles P-C4'-P energy: -44.024
tors. eta vs tors. theta energy: -91.531
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -1047.992413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.992413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.780637 (E_RNA)
where:
Base-Base interactions energy: -741.023
where: short stacking energy: -296.786
Base-Backbone interact. energy: 3.891
local terms energy: -314.647877
where:
bonds (distance) C4'-P energy: -56.794
bonds (distance) P-C4' energy: -64.125
flat angles C4'-P-C4' energy: -70.360
flat angles P-C4'-P energy: -36.999
tors. eta vs tors. theta energy: -86.370
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: 9, replica: 2
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -1064.313414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.313414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.610904 (E_RNA)
where:
Base-Base interactions energy: -773.796
where: short stacking energy: -305.371
Base-Backbone interact. energy: -0.168
local terms energy: -296.646209
where:
bonds (distance) C4'-P energy: -47.134
bonds (distance) P-C4' energy: -50.135
flat angles C4'-P-C4' energy: -64.969
flat angles P-C4'-P energy: -46.095
tors. eta vs tors. theta energy: -88.312
Dist. restrs. and SS energy: 6.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -960.589485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.589485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.835512 (E_RNA)
where:
Base-Base interactions energy: -692.322
where: short stacking energy: -273.181
Base-Backbone interact. energy: -1.012
local terms energy: -274.585679
where:
bonds (distance) C4'-P energy: -58.405
bonds (distance) P-C4' energy: -49.369
flat angles C4'-P-C4' energy: -60.783
flat angles P-C4'-P energy: -46.897
tors. eta vs tors. theta energy: -59.131
Dist. restrs. and SS energy: 6.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1320.531902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.531902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.722471 (E_RNA)
where:
Base-Base interactions energy: -943.012
where: short stacking energy: -377.779
Base-Backbone interact. energy: -2.763
local terms energy: -376.947906
where:
bonds (distance) C4'-P energy: -72.974
bonds (distance) P-C4' energy: -66.450
flat angles C4'-P-C4' energy: -76.522
flat angles P-C4'-P energy: -51.773
tors. eta vs tors. theta energy: -109.228
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: 2, replica: 7
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1268.576292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.576292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.750406 (E_RNA)
where:
Base-Base interactions energy: -907.410
where: short stacking energy: -371.841
Base-Backbone interact. energy: -0.548
local terms energy: -362.792539
where:
bonds (distance) C4'-P energy: -61.837
bonds (distance) P-C4' energy: -71.673
flat angles C4'-P-C4' energy: -71.198
flat angles P-C4'-P energy: -49.009
tors. eta vs tors. theta energy: -109.075
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1230.802911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.802911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.114509 (E_RNA)
where:
Base-Base interactions energy: -872.205
where: short stacking energy: -362.937
Base-Backbone interact. energy: -0.349
local terms energy: -359.560375
where:
bonds (distance) C4'-P energy: -57.934
bonds (distance) P-C4' energy: -64.779
flat angles C4'-P-C4' energy: -74.499
flat angles P-C4'-P energy: -50.971
tors. eta vs tors. theta energy: -111.378
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1226.545283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.545283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.827655 (E_RNA)
where:
Base-Base interactions energy: -870.062
where: short stacking energy: -356.214
Base-Backbone interact. energy: -1.780
local terms energy: -355.986232
where:
bonds (distance) C4'-P energy: -59.581
bonds (distance) P-C4' energy: -55.212
flat angles C4'-P-C4' energy: -78.146
flat angles P-C4'-P energy: -58.929
tors. eta vs tors. theta energy: -104.119
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: 5, replica: 6
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1169.933000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.933000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.040464 (E_RNA)
where:
Base-Base interactions energy: -843.518
where: short stacking energy: -346.329
Base-Backbone interact. energy: -0.818
local terms energy: -326.704507
where:
bonds (distance) C4'-P energy: -48.190
bonds (distance) P-C4' energy: -63.163
flat angles C4'-P-C4' energy: -73.743
flat angles P-C4'-P energy: -40.959
tors. eta vs tors. theta energy: -100.650
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -1140.298390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.298390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.492887 (E_RNA)
where:
Base-Base interactions energy: -833.946
where: short stacking energy: -335.882
Base-Backbone interact. energy: -1.188
local terms energy: -307.358276
where:
bonds (distance) C4'-P energy: -56.807
bonds (distance) P-C4' energy: -55.693
flat angles C4'-P-C4' energy: -55.225
flat angles P-C4'-P energy: -46.052
tors. eta vs tors. theta energy: -93.580
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: 3
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -1122.751660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.751660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.088110 (E_RNA)
where:
Base-Base interactions energy: -790.672
where: short stacking energy: -326.214
Base-Backbone interact. energy: -1.187
local terms energy: -333.228643
where:
bonds (distance) C4'-P energy: -55.701
bonds (distance) P-C4' energy: -58.424
flat angles C4'-P-C4' energy: -71.187
flat angles P-C4'-P energy: -52.326
tors. eta vs tors. theta energy: -95.590
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -1086.150604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.150604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.135373 (E_RNA)
where:
Base-Base interactions energy: -775.717
where: short stacking energy: -314.414
Base-Backbone interact. energy: -0.636
local terms energy: -312.783077
where:
bonds (distance) C4'-P energy: -56.955
bonds (distance) P-C4' energy: -57.996
flat angles C4'-P-C4' energy: -66.126
flat angles P-C4'-P energy: -39.724
tors. eta vs tors. theta energy: -91.982
Dist. restrs. and SS energy: 2.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -1053.010225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.010225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.880645 (E_RNA)
where:
Base-Base interactions energy: -771.404
where: short stacking energy: -306.496
Base-Backbone interact. energy: -1.306
local terms energy: -286.081617
where:
bonds (distance) C4'-P energy: -43.993
bonds (distance) P-C4' energy: -56.907
flat angles C4'-P-C4' energy: -64.589
flat angles P-C4'-P energy: -35.817
tors. eta vs tors. theta energy: -84.776
Dist. restrs. and SS energy: 4.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -944.989009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.989009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.512658 (E_RNA)
where:
Base-Base interactions energy: -686.789
where: short stacking energy: -271.143
Base-Backbone interact. energy: 3.051
local terms energy: -269.774290
where:
bonds (distance) C4'-P energy: -50.145
bonds (distance) P-C4' energy: -49.143
flat angles C4'-P-C4' energy: -62.052
flat angles P-C4'-P energy: -39.099
tors. eta vs tors. theta energy: -69.336
Dist. restrs. and SS energy: 8.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1317.796508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.796508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.123064 (E_RNA)
where:
Base-Base interactions energy: -928.320
where: short stacking energy: -371.422
Base-Backbone interact. energy: -1.364
local terms energy: -390.438496
where:
bonds (distance) C4'-P energy: -65.975
bonds (distance) P-C4' energy: -80.490
flat angles C4'-P-C4' energy: -78.348
flat angles P-C4'-P energy: -59.428
tors. eta vs tors. theta energy: -106.198
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1283.936916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.936916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.702875 (E_RNA)
where:
Base-Base interactions energy: -898.755
where: short stacking energy: -372.127
Base-Backbone interact. energy: -0.873
local terms energy: -387.301101
where:
bonds (distance) C4'-P energy: -70.256
bonds (distance) P-C4' energy: -67.348
flat angles C4'-P-C4' energy: -83.644
flat angles P-C4'-P energy: -54.471
tors. eta vs tors. theta energy: -111.581
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1228.155034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.155034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.484192 (E_RNA)
where:
Base-Base interactions energy: -871.626
where: short stacking energy: -362.402
Base-Backbone interact. energy: -1.537
local terms energy: -357.320964
where:
bonds (distance) C4'-P energy: -60.227
bonds (distance) P-C4' energy: -64.480
flat angles C4'-P-C4' energy: -77.538
flat angles P-C4'-P energy: -47.925
tors. eta vs tors. theta energy: -107.151
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1201.231672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.231672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.957893 (E_RNA)
where:
Base-Base interactions energy: -841.225
where: short stacking energy: -344.559
Base-Backbone interact. energy: -3.102
local terms energy: -359.630474
where:
bonds (distance) C4'-P energy: -56.436
bonds (distance) P-C4' energy: -70.416
flat angles C4'-P-C4' energy: -78.586
flat angles P-C4'-P energy: -49.168
tors. eta vs tors. theta energy: -105.024
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -1173.628397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.628397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.010881 (E_RNA)
where:
Base-Base interactions energy: -836.543
where: short stacking energy: -348.397
Base-Backbone interact. energy: -0.608
local terms energy: -337.860344
where:
bonds (distance) C4'-P energy: -64.650
bonds (distance) P-C4' energy: -56.076
flat angles C4'-P-C4' energy: -73.832
flat angles P-C4'-P energy: -47.620
tors. eta vs tors. theta energy: -95.682
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -1144.188689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.188689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.688475 (E_RNA)
where:
Base-Base interactions energy: -807.804
where: short stacking energy: -329.306
Base-Backbone interact. energy: -0.554
local terms energy: -336.556102
where:
bonds (distance) C4'-P energy: -52.473
bonds (distance) P-C4' energy: -58.402
flat angles C4'-P-C4' energy: -70.886
flat angles P-C4'-P energy: -56.548
tors. eta vs tors. theta energy: -98.248
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -1123.548441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.548441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.045129 (E_RNA)
where:
Base-Base interactions energy: -789.185
where: short stacking energy: -338.907
Base-Backbone interact. energy: -1.348
local terms energy: -336.512163
where:
bonds (distance) C4'-P energy: -54.657
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -69.051
flat angles P-C4'-P energy: -52.542
tors. eta vs tors. theta energy: -96.479
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: 8, replica: 2
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -1083.396742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.396742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.384008 (E_RNA)
where:
Base-Base interactions energy: -781.191
where: short stacking energy: -313.032
Base-Backbone interact. energy: 0.733
local terms energy: -304.926562
where:
bonds (distance) C4'-P energy: -43.703
bonds (distance) P-C4' energy: -63.908
flat angles C4'-P-C4' energy: -73.143
flat angles P-C4'-P energy: -40.109
tors. eta vs tors. theta energy: -84.064
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -1034.978124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.978124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.399445 (E_RNA)
where:
Base-Base interactions energy: -772.425
where: short stacking energy: -302.614
Base-Backbone interact. energy: 0.134
local terms energy: -272.519996
where:
bonds (distance) C4'-P energy: -38.982
bonds (distance) P-C4' energy: -40.419
flat angles C4'-P-C4' energy: -62.883
flat angles P-C4'-P energy: -41.793
tors. eta vs tors. theta energy: -88.444
Dist. restrs. and SS energy: 8.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -980.560219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.560219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.314365 (E_RNA)
where:
Base-Base interactions energy: -706.146
where: short stacking energy: -283.305
Base-Backbone interact. energy: 3.166
local terms energy: -284.334517
where:
bonds (distance) C4'-P energy: -61.483
bonds (distance) P-C4' energy: -47.374
flat angles C4'-P-C4' energy: -60.120
flat angles P-C4'-P energy: -43.602
tors. eta vs tors. theta energy: -71.756
Dist. restrs. and SS energy: 6.754 (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: 4
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1308.880502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.880502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.620160 (E_RNA)
where:
Base-Base interactions energy: -935.960
where: short stacking energy: -379.160
Base-Backbone interact. energy: -1.884
local terms energy: -372.776094
where:
bonds (distance) C4'-P energy: -71.428
bonds (distance) P-C4' energy: -68.703
flat angles C4'-P-C4' energy: -74.221
flat angles P-C4'-P energy: -54.516
tors. eta vs tors. theta energy: -103.908
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1318.532689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.532689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.330017 (E_RNA)
where:
Base-Base interactions energy: -929.434
where: short stacking energy: -384.969
Base-Backbone interact. energy: 0.139
local terms energy: -391.779506
where:
bonds (distance) C4'-P energy: -64.849
bonds (distance) P-C4' energy: -74.619
flat angles C4'-P-C4' energy: -86.124
flat angles P-C4'-P energy: -55.075
tors. eta vs tors. theta energy: -111.111
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1231.712235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.712235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.672006 (E_RNA)
where:
Base-Base interactions energy: -858.215
where: short stacking energy: -351.281
Base-Backbone interact. energy: -1.110
local terms energy: -374.347799
where:
bonds (distance) C4'-P energy: -68.282
bonds (distance) P-C4' energy: -72.675
flat angles C4'-P-C4' energy: -79.370
flat angles P-C4'-P energy: -44.798
tors. eta vs tors. theta energy: -109.224
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1179.325463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.325463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.661398 (E_RNA)
where:
Base-Base interactions energy: -839.895
where: short stacking energy: -338.134
Base-Backbone interact. energy: -1.208
local terms energy: -339.558926
where:
bonds (distance) C4'-P energy: -65.320
bonds (distance) P-C4' energy: -75.105
flat angles C4'-P-C4' energy: -66.572
flat angles P-C4'-P energy: -43.229
tors. eta vs tors. theta energy: -89.333
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -1179.871192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.871192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.723858 (E_RNA)
where:
Base-Base interactions energy: -836.466
where: short stacking energy: -349.006
Base-Backbone interact. energy: -0.934
local terms energy: -345.323761
where:
bonds (distance) C4'-P energy: -57.034
bonds (distance) P-C4' energy: -58.046
flat angles C4'-P-C4' energy: -70.411
flat angles P-C4'-P energy: -53.802
tors. eta vs tors. theta energy: -106.031
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: 6, replica: 3
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -1122.971212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.971212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.714348 (E_RNA)
where:
Base-Base interactions energy: -803.791
where: short stacking energy: -334.022
Base-Backbone interact. energy: -3.082
local terms energy: -318.841892
where:
bonds (distance) C4'-P energy: -45.988
bonds (distance) P-C4' energy: -53.467
flat angles C4'-P-C4' energy: -72.129
flat angles P-C4'-P energy: -48.706
tors. eta vs tors. theta energy: -98.551
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: 7, replica: 1
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -1120.949515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.949515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.651960 (E_RNA)
where:
Base-Base interactions energy: -804.704
where: short stacking energy: -336.016
Base-Backbone interact. energy: -1.226
local terms energy: -316.722230
where:
bonds (distance) C4'-P energy: -46.566
bonds (distance) P-C4' energy: -65.904
flat angles C4'-P-C4' energy: -64.819
flat angles P-C4'-P energy: -43.280
tors. eta vs tors. theta energy: -96.154
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -1045.819422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.819422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.222551 (E_RNA)
where:
Base-Base interactions energy: -780.551
where: short stacking energy: -315.572
Base-Backbone interact. energy: 0.584
local terms energy: -281.255203
where:
bonds (distance) C4'-P energy: -53.991
bonds (distance) P-C4' energy: -50.564
flat angles C4'-P-C4' energy: -57.755
flat angles P-C4'-P energy: -35.790
tors. eta vs tors. theta energy: -83.155
Dist. restrs. and SS energy: 15.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -1098.009422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.009422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.503288 (E_RNA)
where:
Base-Base interactions energy: -794.134
where: short stacking energy: -320.680
Base-Backbone interact. energy: 1.242
local terms energy: -307.611839
where:
bonds (distance) C4'-P energy: -55.507
bonds (distance) P-C4' energy: -57.552
flat angles C4'-P-C4' energy: -67.402
flat angles P-C4'-P energy: -38.433
tors. eta vs tors. theta energy: -88.718
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -986.130701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.130701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.784216 (E_RNA)
where:
Base-Base interactions energy: -714.637
where: short stacking energy: -278.745
Base-Backbone interact. energy: 0.184
local terms energy: -274.330655
where:
bonds (distance) C4'-P energy: -41.375
bonds (distance) P-C4' energy: -62.344
flat angles C4'-P-C4' energy: -58.205
flat angles P-C4'-P energy: -41.582
tors. eta vs tors. theta energy: -70.826
Dist. restrs. and SS energy: 2.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1300.425166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.425166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.727293 (E_RNA)
where:
Base-Base interactions energy: -913.465
where: short stacking energy: -379.967
Base-Backbone interact. energy: 0.530
local terms energy: -389.792260
where:
bonds (distance) C4'-P energy: -74.014
bonds (distance) P-C4' energy: -68.425
flat angles C4'-P-C4' energy: -84.206
flat angles P-C4'-P energy: -56.928
tors. eta vs tors. theta energy: -106.220
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1289.604834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.604834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.955558 (E_RNA)
where:
Base-Base interactions energy: -935.406
where: short stacking energy: -378.903
Base-Backbone interact. energy: -0.442
local terms energy: -356.107841
where:
bonds (distance) C4'-P energy: -62.271
bonds (distance) P-C4' energy: -69.231
flat angles C4'-P-C4' energy: -67.067
flat angles P-C4'-P energy: -53.240
tors. eta vs tors. theta energy: -104.298
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: 3, replica: 9
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1211.596175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.596175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.692808 (E_RNA)
where:
Base-Base interactions energy: -856.095
where: short stacking energy: -366.736
Base-Backbone interact. energy: -2.066
local terms energy: -356.531588
where:
bonds (distance) C4'-P energy: -67.324
bonds (distance) P-C4' energy: -61.739
flat angles C4'-P-C4' energy: -71.627
flat angles P-C4'-P energy: -50.527
tors. eta vs tors. theta energy: -105.315
Dist. restrs. and SS energy: 3.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1225.491404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.491404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.409000 (E_RNA)
where:
Base-Base interactions energy: -871.011
where: short stacking energy: -344.547
Base-Backbone interact. energy: -0.378
local terms energy: -357.696401
where:
bonds (distance) C4'-P energy: -59.053
bonds (distance) P-C4' energy: -67.944
flat angles C4'-P-C4' energy: -85.868
flat angles P-C4'-P energy: -47.001
tors. eta vs tors. theta energy: -97.831
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1163.952180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.952180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.018961 (E_RNA)
where:
Base-Base interactions energy: -835.853
where: short stacking energy: -341.123
Base-Backbone interact. energy: 2.250
local terms energy: -332.415615
where:
bonds (distance) C4'-P energy: -61.298
bonds (distance) P-C4' energy: -61.050
flat angles C4'-P-C4' energy: -72.096
flat angles P-C4'-P energy: -40.269
tors. eta vs tors. theta energy: -97.702
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: 6, replica: 3
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -1138.883898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.883898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.483122 (E_RNA)
where:
Base-Base interactions energy: -837.029
where: short stacking energy: -344.493
Base-Backbone interact. energy: 2.584
local terms energy: -307.038059
where:
bonds (distance) C4'-P energy: -53.389
bonds (distance) P-C4' energy: -52.198
flat angles C4'-P-C4' energy: -65.356
flat angles P-C4'-P energy: -39.799
tors. eta vs tors. theta energy: -96.296
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: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -1114.991594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.991594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.085114 (E_RNA)
where:
Base-Base interactions energy: -803.202
where: short stacking energy: -329.378
Base-Backbone interact. energy: 2.265
local terms energy: -318.015666
where:
bonds (distance) C4'-P energy: -51.133
bonds (distance) P-C4' energy: -62.240
flat angles C4'-P-C4' energy: -58.630
flat angles P-C4'-P energy: -50.781
tors. eta vs tors. theta energy: -95.232
Dist. restrs. and SS energy: 3.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -1102.141186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.141186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.487777 (E_RNA)
where:
Base-Base interactions energy: -794.932
where: short stacking energy: -324.267
Base-Backbone interact. energy: -0.912
local terms energy: -309.643939
where:
bonds (distance) C4'-P energy: -57.671
bonds (distance) P-C4' energy: -55.430
flat angles C4'-P-C4' energy: -70.047
flat angles P-C4'-P energy: -37.719
tors. eta vs tors. theta energy: -88.777
Dist. restrs. and SS energy: 3.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -1063.457301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.457301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.367851 (E_RNA)
where:
Base-Base interactions energy: -769.829
where: short stacking energy: -318.104
Base-Backbone interact. energy: -0.653
local terms energy: -301.885824
where:
bonds (distance) C4'-P energy: -57.288
bonds (distance) P-C4' energy: -50.250
flat angles C4'-P-C4' energy: -74.920
flat angles P-C4'-P energy: -36.253
tors. eta vs tors. theta energy: -83.175
Dist. restrs. and SS energy: 8.911 (S_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: 244
Temperature: 1.350000
Total energy: -984.606023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.606023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.570141 (E_RNA)
where:
Base-Base interactions energy: -698.813
where: short stacking energy: -282.261
Base-Backbone interact. energy: -3.191
local terms energy: -288.566249
where:
bonds (distance) C4'-P energy: -58.567
bonds (distance) P-C4' energy: -47.805
flat angles C4'-P-C4' energy: -52.958
flat angles P-C4'-P energy: -46.381
tors. eta vs tors. theta energy: -82.855
Dist. restrs. and SS energy: 5.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1284.059314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.059314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.546593 (E_RNA)
where:
Base-Base interactions energy: -910.465
where: short stacking energy: -362.293
Base-Backbone interact. energy: -0.375
local terms energy: -375.706344
where:
bonds (distance) C4'-P energy: -64.512
bonds (distance) P-C4' energy: -71.199
flat angles C4'-P-C4' energy: -80.094
flat angles P-C4'-P energy: -60.404
tors. eta vs tors. theta energy: -99.497
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1258.177504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.177504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.734847 (E_RNA)
where:
Base-Base interactions energy: -884.870
where: short stacking energy: -362.602
Base-Backbone interact. energy: -1.404
local terms energy: -374.461223
where:
bonds (distance) C4'-P energy: -75.151
bonds (distance) P-C4' energy: -63.597
flat angles C4'-P-C4' energy: -76.090
flat angles P-C4'-P energy: -57.155
tors. eta vs tors. theta energy: -102.468
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1199.496620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.496620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.181581 (E_RNA)
where:
Base-Base interactions energy: -841.271
where: short stacking energy: -353.465
Base-Backbone interact. energy: 1.028
local terms energy: -361.938100
where:
bonds (distance) C4'-P energy: -59.395
bonds (distance) P-C4' energy: -71.965
flat angles C4'-P-C4' energy: -80.550
flat angles P-C4'-P energy: -46.017
tors. eta vs tors. theta energy: -104.012
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1198.739483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.739483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.113062 (E_RNA)
where:
Base-Base interactions energy: -851.318
where: short stacking energy: -350.939
Base-Backbone interact. energy: -1.881
local terms energy: -346.914131
where:
bonds (distance) C4'-P energy: -57.203
bonds (distance) P-C4' energy: -66.296
flat angles C4'-P-C4' energy: -73.538
flat angles P-C4'-P energy: -48.360
tors. eta vs tors. theta energy: -101.518
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: 5
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1171.306277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.306277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.876196 (E_RNA)
where:
Base-Base interactions energy: -825.918
where: short stacking energy: -345.540
Base-Backbone interact. energy: -0.332
local terms energy: -348.626325
where:
bonds (distance) C4'-P energy: -52.738
bonds (distance) P-C4' energy: -67.932
flat angles C4'-P-C4' energy: -77.130
flat angles P-C4'-P energy: -46.685
tors. eta vs tors. theta energy: -104.141
Dist. restrs. and SS energy: 3.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -1107.853782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.853782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.188325 (E_RNA)
where:
Base-Base interactions energy: -794.492
where: short stacking energy: -318.007
Base-Backbone interact. energy: -0.120
local terms energy: -318.576399
where:
bonds (distance) C4'-P energy: -59.260
bonds (distance) P-C4' energy: -64.511
flat angles C4'-P-C4' energy: -58.085
flat angles P-C4'-P energy: -40.652
tors. eta vs tors. theta energy: -96.068
Dist. restrs. and SS energy: 5.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -1119.019453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.019453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.856226 (E_RNA)
where:
Base-Base interactions energy: -775.790
where: short stacking energy: -311.440
Base-Backbone interact. energy: 0.362
local terms energy: -348.427602
where:
bonds (distance) C4'-P energy: -70.447
bonds (distance) P-C4' energy: -66.013
flat angles C4'-P-C4' energy: -73.832
flat angles P-C4'-P energy: -43.809
tors. eta vs tors. theta energy: -94.327
Dist. restrs. and SS energy: 4.837 (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: 2
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -1063.562778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.562778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.811493 (E_RNA)
where:
Base-Base interactions energy: -768.662
where: short stacking energy: -306.687
Base-Backbone interact. energy: -0.605
local terms energy: -298.544627
where:
bonds (distance) C4'-P energy: -53.042
bonds (distance) P-C4' energy: -55.269
flat angles C4'-P-C4' energy: -61.613
flat angles P-C4'-P energy: -42.867
tors. eta vs tors. theta energy: -85.754
Dist. restrs. and SS energy: 4.249 (S_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: 245
Temperature: 1.300000
Total energy: -1074.781007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.781007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.043491 (E_RNA)
where:
Base-Base interactions energy: -781.795
where: short stacking energy: -315.123
Base-Backbone interact. energy: -0.513
local terms energy: -294.735574
where:
bonds (distance) C4'-P energy: -54.864
bonds (distance) P-C4' energy: -51.986
flat angles C4'-P-C4' energy: -67.289
flat angles P-C4'-P energy: -27.981
tors. eta vs tors. theta energy: -92.615
Dist. restrs. and SS energy: 2.262 (S_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: 245
Temperature: 1.350000
Total energy: -938.779349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.779349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.706409 (E_RNA)
where:
Base-Base interactions energy: -697.109
where: short stacking energy: -257.180
Base-Backbone interact. energy: 2.426
local terms energy: -252.023217
where:
bonds (distance) C4'-P energy: -37.753
bonds (distance) P-C4' energy: -55.364
flat angles C4'-P-C4' energy: -49.653
flat angles P-C4'-P energy: -40.366
tors. eta vs tors. theta energy: -68.887
Dist. restrs. and SS energy: 7.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1285.049850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.049850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.748681 (E_RNA)
where:
Base-Base interactions energy: -919.830
where: short stacking energy: -385.512
Base-Backbone interact. energy: -1.007
local terms energy: -365.912542
where:
bonds (distance) C4'-P energy: -56.499
bonds (distance) P-C4' energy: -71.231
flat angles C4'-P-C4' energy: -74.692
flat angles P-C4'-P energy: -51.506
tors. eta vs tors. theta energy: -111.984
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1256.353471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.353471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.021486 (E_RNA)
where:
Base-Base interactions energy: -889.604
where: short stacking energy: -361.984
Base-Backbone interact. energy: 0.234
local terms energy: -368.651612
where:
bonds (distance) C4'-P energy: -64.393
bonds (distance) P-C4' energy: -63.231
flat angles C4'-P-C4' energy: -81.104
flat angles P-C4'-P energy: -57.278
tors. eta vs tors. theta energy: -102.646
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1203.286173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.286173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.618168 (E_RNA)
where:
Base-Base interactions energy: -846.068
where: short stacking energy: -360.021
Base-Backbone interact. energy: -0.782
local terms energy: -358.768653
where:
bonds (distance) C4'-P energy: -60.514
bonds (distance) P-C4' energy: -59.517
flat angles C4'-P-C4' energy: -79.338
flat angles P-C4'-P energy: -56.340
tors. eta vs tors. theta energy: -103.060
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1218.735264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.735264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.261708 (E_RNA)
where:
Base-Base interactions energy: -866.979
where: short stacking energy: -359.736
Base-Backbone interact. energy: -0.801
local terms energy: -352.481642
where:
bonds (distance) C4'-P energy: -64.222
bonds (distance) P-C4' energy: -57.069
flat angles C4'-P-C4' energy: -78.056
flat angles P-C4'-P energy: -51.035
tors. eta vs tors. theta energy: -102.099
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1160.351239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.351239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.420917 (E_RNA)
where:
Base-Base interactions energy: -827.169
where: short stacking energy: -346.714
Base-Backbone interact. energy: -0.197
local terms energy: -335.054545
where:
bonds (distance) C4'-P energy: -58.815
bonds (distance) P-C4' energy: -61.789
flat angles C4'-P-C4' energy: -71.464
flat angles P-C4'-P energy: -40.541
tors. eta vs tors. theta energy: -102.446
Dist. restrs. and SS energy: 2.070 (S_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: 246
Temperature: 1.150000
Total energy: -1121.292621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.292621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.712019 (E_RNA)
where:
Base-Base interactions energy: -811.703
where: short stacking energy: -324.701
Base-Backbone interact. energy: 0.249
local terms energy: -313.257279
where:
bonds (distance) C4'-P energy: -57.894
bonds (distance) P-C4' energy: -57.657
flat angles C4'-P-C4' energy: -65.453
flat angles P-C4'-P energy: -42.462
tors. eta vs tors. theta energy: -89.792
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -1109.403140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.403140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.346562 (E_RNA)
where:
Base-Base interactions energy: -765.972
where: short stacking energy: -303.465
Base-Backbone interact. energy: -0.862
local terms energy: -345.512792
where:
bonds (distance) C4'-P energy: -57.818
bonds (distance) P-C4' energy: -63.097
flat angles C4'-P-C4' energy: -78.368
flat angles P-C4'-P energy: -50.388
tors. eta vs tors. theta energy: -95.841
Dist. restrs. and SS energy: 2.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -1077.352447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.352447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.618746 (E_RNA)
where:
Base-Base interactions energy: -768.545
where: short stacking energy: -309.932
Base-Backbone interact. energy: -0.670
local terms energy: -316.988100
where:
bonds (distance) C4'-P energy: -62.519
bonds (distance) P-C4' energy: -57.219
flat angles C4'-P-C4' energy: -68.743
flat angles P-C4'-P energy: -35.142
tors. eta vs tors. theta energy: -93.365
Dist. restrs. and SS energy: 5.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.584 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -1060.185114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.185114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.704428 (E_RNA)
where:
Base-Base interactions energy: -776.296
where: short stacking energy: -298.652
Base-Backbone interact. energy: 2.120
local terms energy: -287.527830
where:
bonds (distance) C4'-P energy: -50.008
bonds (distance) P-C4' energy: -56.146
flat angles C4'-P-C4' energy: -56.820
flat angles P-C4'-P energy: -37.415
tors. eta vs tors. theta energy: -87.138
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -941.043153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.043153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.056689 (E_RNA)
where:
Base-Base interactions energy: -689.132
where: short stacking energy: -264.170
Base-Backbone interact. energy: -1.355
local terms energy: -266.569449
where:
bonds (distance) C4'-P energy: -55.030
bonds (distance) P-C4' energy: -42.247
flat angles C4'-P-C4' energy: -66.155
flat angles P-C4'-P energy: -29.780
tors. eta vs tors. theta energy: -73.358
Dist. restrs. and SS energy: 16.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1274.137616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.137616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.427758 (E_RNA)
where:
Base-Base interactions energy: -901.911
where: short stacking energy: -381.202
Base-Backbone interact. energy: -0.784
local terms energy: -373.732912
where:
bonds (distance) C4'-P energy: -64.716
bonds (distance) P-C4' energy: -77.675
flat angles C4'-P-C4' energy: -75.226
flat angles P-C4'-P energy: -54.952
tors. eta vs tors. theta energy: -101.164
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1268.977741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.977741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.104138 (E_RNA)
where:
Base-Base interactions energy: -895.842
where: short stacking energy: -375.490
Base-Backbone interact. energy: -1.072
local terms energy: -373.190071
where:
bonds (distance) C4'-P energy: -64.894
bonds (distance) P-C4' energy: -60.714
flat angles C4'-P-C4' energy: -82.680
flat angles P-C4'-P energy: -53.464
tors. eta vs tors. theta energy: -111.438
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: 3, replica: 9
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1203.626560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.626560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.975831 (E_RNA)
where:
Base-Base interactions energy: -839.619
where: short stacking energy: -352.118
Base-Backbone interact. energy: 0.225
local terms energy: -367.581453
where:
bonds (distance) C4'-P energy: -65.775
bonds (distance) P-C4' energy: -69.645
flat angles C4'-P-C4' energy: -75.982
flat angles P-C4'-P energy: -56.512
tors. eta vs tors. theta energy: -99.668
Dist. restrs. and SS energy: 3.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1214.708246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.708246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.974599 (E_RNA)
where:
Base-Base interactions energy: -874.239
where: short stacking energy: -363.509
Base-Backbone interact. energy: 0.305
local terms energy: -343.039703
where:
bonds (distance) C4'-P energy: -44.117
bonds (distance) P-C4' energy: -62.767
flat angles C4'-P-C4' energy: -74.898
flat angles P-C4'-P energy: -52.357
tors. eta vs tors. theta energy: -108.901
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -1159.440798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.440798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.558215 (E_RNA)
where:
Base-Base interactions energy: -826.202
where: short stacking energy: -345.496
Base-Backbone interact. energy: -0.527
local terms energy: -335.829180
where:
bonds (distance) C4'-P energy: -64.498
bonds (distance) P-C4' energy: -54.655
flat angles C4'-P-C4' energy: -77.880
flat angles P-C4'-P energy: -41.982
tors. eta vs tors. theta energy: -96.815
Dist. restrs. and SS energy: 3.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -1132.589097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.589097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.073704 (E_RNA)
where:
Base-Base interactions energy: -794.264
where: short stacking energy: -327.590
Base-Backbone interact. energy: 0.709
local terms energy: -341.518584
where:
bonds (distance) C4'-P energy: -72.741
bonds (distance) P-C4' energy: -58.819
flat angles C4'-P-C4' energy: -66.885
flat angles P-C4'-P energy: -52.623
tors. eta vs tors. theta energy: -90.450
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: 3
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -1104.605536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.605536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.446738 (E_RNA)
where:
Base-Base interactions energy: -807.746
where: short stacking energy: -322.848
Base-Backbone interact. energy: -0.167
local terms energy: -300.533605
where:
bonds (distance) C4'-P energy: -51.701
bonds (distance) P-C4' energy: -59.788
flat angles C4'-P-C4' energy: -62.562
flat angles P-C4'-P energy: -37.708
tors. eta vs tors. theta energy: -88.775
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -1055.411416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.411416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.966082 (E_RNA)
where:
Base-Base interactions energy: -747.780
where: short stacking energy: -296.095
Base-Backbone interact. energy: -1.694
local terms energy: -307.492401
where:
bonds (distance) C4'-P energy: -53.030
bonds (distance) P-C4' energy: -61.132
flat angles C4'-P-C4' energy: -70.599
flat angles P-C4'-P energy: -45.303
tors. eta vs tors. theta energy: -77.428
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -1053.643147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.643147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.810971 (E_RNA)
where:
Base-Base interactions energy: -754.653
where: short stacking energy: -296.507
Base-Backbone interact. energy: -1.401
local terms energy: -301.023287
where:
bonds (distance) C4'-P energy: -56.329
bonds (distance) P-C4' energy: -63.369
flat angles C4'-P-C4' energy: -64.034
flat angles P-C4'-P energy: -31.818
tors. eta vs tors. theta energy: -85.473
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -983.074937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.074937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.930412 (E_RNA)
where:
Base-Base interactions energy: -710.402
where: short stacking energy: -279.255
Base-Backbone interact. energy: -1.628
local terms energy: -277.900184
where:
bonds (distance) C4'-P energy: -32.305
bonds (distance) P-C4' energy: -56.129
flat angles C4'-P-C4' energy: -69.714
flat angles P-C4'-P energy: -47.547
tors. eta vs tors. theta energy: -72.204
Dist. restrs. and SS energy: 6.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1283.863765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.863765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.315907 (E_RNA)
where:
Base-Base interactions energy: -902.837
where: short stacking energy: -365.446
Base-Backbone interact. energy: -0.965
local terms energy: -382.513887
where:
bonds (distance) C4'-P energy: -66.134
bonds (distance) P-C4' energy: -66.395
flat angles C4'-P-C4' energy: -77.397
flat angles P-C4'-P energy: -64.518
tors. eta vs tors. theta energy: -108.070
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: 2, replica: 7
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1256.229561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.229561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.250461 (E_RNA)
where:
Base-Base interactions energy: -888.943
where: short stacking energy: -362.949
Base-Backbone interact. energy: -0.832
local terms energy: -369.475331
where:
bonds (distance) C4'-P energy: -64.332
bonds (distance) P-C4' energy: -69.308
flat angles C4'-P-C4' energy: -78.661
flat angles P-C4'-P energy: -54.536
tors. eta vs tors. theta energy: -102.639
Dist. restrs. and SS energy: 3.021 (S_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: 248
Temperature: 1.000000
Total energy: -1254.531387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.531387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.013696 (E_RNA)
where:
Base-Base interactions energy: -885.183
where: short stacking energy: -366.511
Base-Backbone interact. energy: -1.360
local terms energy: -369.470056
where:
bonds (distance) C4'-P energy: -61.561
bonds (distance) P-C4' energy: -63.841
flat angles C4'-P-C4' energy: -75.528
flat angles P-C4'-P energy: -56.856
tors. eta vs tors. theta energy: -111.684
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1186.267745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.267745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.431246 (E_RNA)
where:
Base-Base interactions energy: -822.737
where: short stacking energy: -335.784
Base-Backbone interact. energy: -0.612
local terms energy: -366.082565
where:
bonds (distance) C4'-P energy: -71.126
bonds (distance) P-C4' energy: -68.768
flat angles C4'-P-C4' energy: -73.513
flat angles P-C4'-P energy: -52.397
tors. eta vs tors. theta energy: -100.278
Dist. restrs. and SS energy: 3.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1144.327424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.327424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.784122 (E_RNA)
where:
Base-Base interactions energy: -811.612
where: short stacking energy: -339.369
Base-Backbone interact. energy: -0.101
local terms energy: -335.070777
where:
bonds (distance) C4'-P energy: -47.389
bonds (distance) P-C4' energy: -60.227
flat angles C4'-P-C4' energy: -77.247
flat angles P-C4'-P energy: -53.312
tors. eta vs tors. theta energy: -96.896
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -1160.872008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.872008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.196983 (E_RNA)
where:
Base-Base interactions energy: -814.096
where: short stacking energy: -341.983
Base-Backbone interact. energy: -0.205
local terms energy: -348.896083
where:
bonds (distance) C4'-P energy: -60.545
bonds (distance) P-C4' energy: -61.550
flat angles C4'-P-C4' energy: -69.542
flat angles P-C4'-P energy: -54.238
tors. eta vs tors. theta energy: -103.020
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -1111.265286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.265286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.720835 (E_RNA)
where:
Base-Base interactions energy: -803.939
where: short stacking energy: -325.443
Base-Backbone interact. energy: 0.992
local terms energy: -310.773979
where:
bonds (distance) C4'-P energy: -51.066
bonds (distance) P-C4' energy: -58.367
flat angles C4'-P-C4' energy: -63.761
flat angles P-C4'-P energy: -44.938
tors. eta vs tors. theta energy: -92.642
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -1083.559254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.559254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.039529 (E_RNA)
where:
Base-Base interactions energy: -792.608
where: short stacking energy: -325.162
Base-Backbone interact. energy: -0.427
local terms energy: -293.004943
where:
bonds (distance) C4'-P energy: -50.818
bonds (distance) P-C4' energy: -54.052
flat angles C4'-P-C4' energy: -61.985
flat angles P-C4'-P energy: -34.914
tors. eta vs tors. theta energy: -91.235
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -1022.257248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.257248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.809616 (E_RNA)
where:
Base-Base interactions energy: -719.361
where: short stacking energy: -270.284
Base-Backbone interact. energy: -1.230
local terms energy: -305.218925
where:
bonds (distance) C4'-P energy: -66.662
bonds (distance) P-C4' energy: -58.629
flat angles C4'-P-C4' energy: -57.888
flat angles P-C4'-P energy: -46.077
tors. eta vs tors. theta energy: -75.963
Dist. restrs. and SS energy: 3.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -1032.258497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.258497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.272105 (E_RNA)
where:
Base-Base interactions energy: -761.265
where: short stacking energy: -301.523
Base-Backbone interact. energy: 1.146
local terms energy: -274.289443
where:
bonds (distance) C4'-P energy: -41.295
bonds (distance) P-C4' energy: -43.173
flat angles C4'-P-C4' energy: -71.471
flat angles P-C4'-P energy: -34.642
tors. eta vs tors. theta energy: -83.709
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1308.041237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.041237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.182934 (E_RNA)
where:
Base-Base interactions energy: -927.083
where: short stacking energy: -381.457
Base-Backbone interact. energy: -0.360
local terms energy: -382.739831
where:
bonds (distance) C4'-P energy: -68.762
bonds (distance) P-C4' energy: -74.799
flat angles C4'-P-C4' energy: -75.057
flat angles P-C4'-P energy: -53.974
tors. eta vs tors. theta energy: -110.147
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1287.247794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.247794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.631702 (E_RNA)
where:
Base-Base interactions energy: -912.029
where: short stacking energy: -380.335
Base-Backbone interact. energy: -0.068
local terms energy: -377.534116
where:
bonds (distance) C4'-P energy: -66.433
bonds (distance) P-C4' energy: -66.658
flat angles C4'-P-C4' energy: -77.611
flat angles P-C4'-P energy: -53.840
tors. eta vs tors. theta energy: -112.992
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1234.909463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.909463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.210463 (E_RNA)
where:
Base-Base interactions energy: -878.500
where: short stacking energy: -370.731
Base-Backbone interact. energy: -1.239
local terms energy: -357.471423
where:
bonds (distance) C4'-P energy: -59.991
bonds (distance) P-C4' energy: -63.482
flat angles C4'-P-C4' energy: -69.022
flat angles P-C4'-P energy: -51.869
tors. eta vs tors. theta energy: -113.107
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1182.419296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.419296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.817018 (E_RNA)
where:
Base-Base interactions energy: -832.145
where: short stacking energy: -341.896
Base-Backbone interact. energy: -0.600
local terms energy: -352.072551
where:
bonds (distance) C4'-P energy: -59.882
bonds (distance) P-C4' energy: -56.832
flat angles C4'-P-C4' energy: -69.569
flat angles P-C4'-P energy: -55.418
tors. eta vs tors. theta energy: -110.372
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -1160.418905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.418905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.270490 (E_RNA)
where:
Base-Base interactions energy: -811.825
where: short stacking energy: -342.609
Base-Backbone interact. energy: -0.416
local terms energy: -350.212287
where:
bonds (distance) C4'-P energy: -68.214
bonds (distance) P-C4' energy: -64.828
flat angles C4'-P-C4' energy: -75.628
flat angles P-C4'-P energy: -41.737
tors. eta vs tors. theta energy: -99.805
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -1160.115728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.115728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.745155 (E_RNA)
where:
Base-Base interactions energy: -817.181
where: short stacking energy: -327.702
Base-Backbone interact. energy: -1.207
local terms energy: -345.356318
where:
bonds (distance) C4'-P energy: -54.680
bonds (distance) P-C4' energy: -72.596
flat angles C4'-P-C4' energy: -75.521
flat angles P-C4'-P energy: -43.735
tors. eta vs tors. theta energy: -98.825
Dist. restrs. and SS energy: 3.629 (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: 1
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -1108.169691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.169691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.698426 (E_RNA)
where:
Base-Base interactions energy: -788.611
where: short stacking energy: -307.523
Base-Backbone interact. energy: 0.150
local terms energy: -322.237345
where:
bonds (distance) C4'-P energy: -49.236
bonds (distance) P-C4' energy: -65.565
flat angles C4'-P-C4' energy: -63.095
flat angles P-C4'-P energy: -50.941
tors. eta vs tors. theta energy: -93.400
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: 3
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -1083.264195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.264195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.406508 (E_RNA)
where:
Base-Base interactions energy: -775.530
where: short stacking energy: -309.610
Base-Backbone interact. energy: -1.502
local terms energy: -310.374453
where:
bonds (distance) C4'-P energy: -53.643
bonds (distance) P-C4' energy: -57.076
flat angles C4'-P-C4' energy: -71.707
flat angles P-C4'-P energy: -47.495
tors. eta vs tors. theta energy: -80.453
Dist. restrs. and SS energy: 4.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -1015.371576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.371576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.107850 (E_RNA)
where:
Base-Base interactions energy: -731.621
where: short stacking energy: -304.410
Base-Backbone interact. energy: -1.102
local terms energy: -286.385032
where:
bonds (distance) C4'-P energy: -52.037
bonds (distance) P-C4' energy: -40.607
flat angles C4'-P-C4' energy: -65.715
flat angles P-C4'-P energy: -42.286
tors. eta vs tors. theta energy: -85.741
Dist. restrs. and SS energy: 3.736 (S_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: 249
Temperature: 1.350000
Total energy: -1067.499929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.499929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.225115 (E_RNA)
where:
Base-Base interactions energy: -769.123
where: short stacking energy: -307.758
Base-Backbone interact. energy: 1.976
local terms energy: -302.078038
where:
bonds (distance) C4'-P energy: -56.431
bonds (distance) P-C4' energy: -55.088
flat angles C4'-P-C4' energy: -63.780
flat angles P-C4'-P energy: -39.357
tors. eta vs tors. theta energy: -87.422
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: 1, replica: 4
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1299.791989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.791989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.322817 (E_RNA)
where:
Base-Base interactions energy: -922.492
where: short stacking energy: -374.697
Base-Backbone interact. energy: -0.968
local terms energy: -378.862480
where:
bonds (distance) C4'-P energy: -79.277
bonds (distance) P-C4' energy: -60.428
flat angles C4'-P-C4' energy: -77.239
flat angles P-C4'-P energy: -56.335
tors. eta vs tors. theta energy: -105.583
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1269.141913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.141913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.055987 (E_RNA)
where:
Base-Base interactions energy: -898.714
where: short stacking energy: -374.023
Base-Backbone interact. energy: 0.247
local terms energy: -373.588361
where:
bonds (distance) C4'-P energy: -66.778
bonds (distance) P-C4' energy: -56.467
flat angles C4'-P-C4' energy: -80.726
flat angles P-C4'-P energy: -58.737
tors. eta vs tors. theta energy: -110.880
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: 3, replica: 7
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1240.677495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.677495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.836810 (E_RNA)
where:
Base-Base interactions energy: -877.832
where: short stacking energy: -357.471
Base-Backbone interact. energy: -0.292
local terms energy: -364.953541
where:
bonds (distance) C4'-P energy: -59.663
bonds (distance) P-C4' energy: -64.325
flat angles C4'-P-C4' energy: -75.910
flat angles P-C4'-P energy: -53.758
tors. eta vs tors. theta energy: -111.298
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1193.292211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.292211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.780913 (E_RNA)
where:
Base-Base interactions energy: -853.847
where: short stacking energy: -361.523
Base-Backbone interact. energy: -0.695
local terms energy: -340.238955
where:
bonds (distance) C4'-P energy: -58.357
bonds (distance) P-C4' energy: -56.960
flat angles C4'-P-C4' energy: -75.288
flat angles P-C4'-P energy: -52.057
tors. eta vs tors. theta energy: -97.577
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1161.923220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.923220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.145961 (E_RNA)
where:
Base-Base interactions energy: -840.341
where: short stacking energy: -340.560
Base-Backbone interact. energy: -0.979
local terms energy: -322.826637
where:
bonds (distance) C4'-P energy: -55.697
bonds (distance) P-C4' energy: -54.564
flat angles C4'-P-C4' energy: -72.112
flat angles P-C4'-P energy: -47.830
tors. eta vs tors. theta energy: -92.624
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -1136.559239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.559239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.378643 (E_RNA)
where:
Base-Base interactions energy: -808.386
where: short stacking energy: -321.262
Base-Backbone interact. energy: -1.760
local terms energy: -329.232119
where:
bonds (distance) C4'-P energy: -58.281
bonds (distance) P-C4' energy: -54.830
flat angles C4'-P-C4' energy: -75.212
flat angles P-C4'-P energy: -42.754
tors. eta vs tors. theta energy: -98.156
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: 7, replica: 3
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -1132.972464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.972464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.171476 (E_RNA)
where:
Base-Base interactions energy: -801.135
where: short stacking energy: -338.836
Base-Backbone interact. energy: -0.295
local terms energy: -336.741479
where:
bonds (distance) C4'-P energy: -67.104
bonds (distance) P-C4' energy: -60.865
flat angles C4'-P-C4' energy: -68.356
flat angles P-C4'-P energy: -44.860
tors. eta vs tors. theta energy: -95.556
Dist. restrs. and SS energy: 5.199 (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: 1
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -1086.513959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.513959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.948368 (E_RNA)
where:
Base-Base interactions energy: -780.532
where: short stacking energy: -307.469
Base-Backbone interact. energy: -0.626
local terms energy: -309.790734
where:
bonds (distance) C4'-P energy: -49.275
bonds (distance) P-C4' energy: -50.513
flat angles C4'-P-C4' energy: -76.728
flat angles P-C4'-P energy: -41.021
tors. eta vs tors. theta energy: -92.254
Dist. restrs. and SS energy: 4.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -1032.743336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.743336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.507892 (E_RNA)
where:
Base-Base interactions energy: -755.044
where: short stacking energy: -303.753
Base-Backbone interact. energy: -1.533
local terms energy: -277.930615
where:
bonds (distance) C4'-P energy: -60.679
bonds (distance) P-C4' energy: -51.674
flat angles C4'-P-C4' energy: -57.660
flat angles P-C4'-P energy: -33.482
tors. eta vs tors. theta energy: -74.436
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -1018.869585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.869585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.417796 (E_RNA)
where:
Base-Base interactions energy: -731.406
where: short stacking energy: -280.102
Base-Backbone interact. energy: -1.412
local terms energy: -290.600184
where:
bonds (distance) C4'-P energy: -60.110
bonds (distance) P-C4' energy: -40.341
flat angles C4'-P-C4' energy: -67.612
flat angles P-C4'-P energy: -44.402
tors. eta vs tors. theta energy: -78.135
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: 4
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1310.737135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.737135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.591022 (E_RNA)
where:
Base-Base interactions energy: -928.948
where: short stacking energy: -380.689
Base-Backbone interact. energy: -1.955
local terms energy: -380.688033
where:
bonds (distance) C4'-P energy: -66.666
bonds (distance) P-C4' energy: -66.302
flat angles C4'-P-C4' energy: -80.254
flat angles P-C4'-P energy: -56.713
tors. eta vs tors. theta energy: -110.753
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: 2, replica: 7
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1267.632957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.632957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.402224 (E_RNA)
where:
Base-Base interactions energy: -893.681
where: short stacking energy: -369.245
Base-Backbone interact. energy: -0.326
local terms energy: -375.394700
where:
bonds (distance) C4'-P energy: -65.669
bonds (distance) P-C4' energy: -72.286
flat angles C4'-P-C4' energy: -74.752
flat angles P-C4'-P energy: -55.758
tors. eta vs tors. theta energy: -106.929
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1241.104422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.104422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.929595 (E_RNA)
where:
Base-Base interactions energy: -876.494
where: short stacking energy: -371.407
Base-Backbone interact. energy: -1.301
local terms energy: -365.134329
where:
bonds (distance) C4'-P energy: -60.859
bonds (distance) P-C4' energy: -59.390
flat angles C4'-P-C4' energy: -84.885
flat angles P-C4'-P energy: -54.334
tors. eta vs tors. theta energy: -105.666
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1179.866140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.866140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.880424 (E_RNA)
where:
Base-Base interactions energy: -851.819
where: short stacking energy: -356.332
Base-Backbone interact. energy: -0.673
local terms energy: -329.388906
where:
bonds (distance) C4'-P energy: -54.282
bonds (distance) P-C4' energy: -61.699
flat angles C4'-P-C4' energy: -72.980
flat angles P-C4'-P energy: -49.234
tors. eta vs tors. theta energy: -91.193
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: 251
Temperature: 1.100000
Total energy: -1157.474828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.474828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.577464 (E_RNA)
where:
Base-Base interactions energy: -832.582
where: short stacking energy: -335.058
Base-Backbone interact. energy: -0.279
local terms energy: -326.783055
where:
bonds (distance) C4'-P energy: -53.469
bonds (distance) P-C4' energy: -61.968
flat angles C4'-P-C4' energy: -73.095
flat angles P-C4'-P energy: -39.739
tors. eta vs tors. theta energy: -98.512
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -1155.406896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.406896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.910923 (E_RNA)
where:
Base-Base interactions energy: -805.589
where: short stacking energy: -342.819
Base-Backbone interact. energy: -0.737
local terms energy: -352.584586
where:
bonds (distance) C4'-P energy: -67.681
bonds (distance) P-C4' energy: -57.000
flat angles C4'-P-C4' energy: -78.485
flat angles P-C4'-P energy: -52.622
tors. eta vs tors. theta energy: -96.796
Dist. restrs. and SS energy: 3.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -1109.696783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.696783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.611140 (E_RNA)
where:
Base-Base interactions energy: -777.730
where: short stacking energy: -314.000
Base-Backbone interact. energy: -1.176
local terms energy: -333.705837
where:
bonds (distance) C4'-P energy: -60.502
bonds (distance) P-C4' energy: -60.086
flat angles C4'-P-C4' energy: -72.798
flat angles P-C4'-P energy: -43.815
tors. eta vs tors. theta energy: -96.505
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: 251
Temperature: 1.250000
Total energy: -1079.291014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.291014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.002841 (E_RNA)
where:
Base-Base interactions energy: -770.111
where: short stacking energy: -303.241
Base-Backbone interact. energy: -0.789
local terms energy: -310.102639
where:
bonds (distance) C4'-P energy: -47.365
bonds (distance) P-C4' energy: -53.719
flat angles C4'-P-C4' energy: -67.293
flat angles P-C4'-P energy: -55.421
tors. eta vs tors. theta energy: -86.305
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -1039.690758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.690758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.827263 (E_RNA)
where:
Base-Base interactions energy: -745.731
where: short stacking energy: -293.527
Base-Backbone interact. energy: 0.563
local terms energy: -298.659377
where:
bonds (distance) C4'-P energy: -50.360
bonds (distance) P-C4' energy: -55.147
flat angles C4'-P-C4' energy: -63.392
flat angles P-C4'-P energy: -47.090
tors. eta vs tors. theta energy: -82.670
Dist. restrs. and SS energy: 4.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -1016.143206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.143206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.714612 (E_RNA)
where:
Base-Base interactions energy: -727.563
where: short stacking energy: -290.090
Base-Backbone interact. energy: 0.671
local terms energy: -292.821871
where:
bonds (distance) C4'-P energy: -60.426
bonds (distance) P-C4' energy: -59.997
flat angles C4'-P-C4' energy: -53.397
flat angles P-C4'-P energy: -37.236
tors. eta vs tors. theta energy: -81.766
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: 4
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1316.038649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.038649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.659982 (E_RNA)
where:
Base-Base interactions energy: -927.389
where: short stacking energy: -382.356
Base-Backbone interact. energy: -2.490
local terms energy: -387.781202
where:
bonds (distance) C4'-P energy: -72.521
bonds (distance) P-C4' energy: -66.513
flat angles C4'-P-C4' energy: -85.697
flat angles P-C4'-P energy: -55.016
tors. eta vs tors. theta energy: -108.034
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1257.957604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.957604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.856005 (E_RNA)
where:
Base-Base interactions energy: -879.573
where: short stacking energy: -367.293
Base-Backbone interact. energy: -0.777
local terms energy: -379.506240
where:
bonds (distance) C4'-P energy: -71.606
bonds (distance) P-C4' energy: -62.625
flat angles C4'-P-C4' energy: -76.217
flat angles P-C4'-P energy: -52.619
tors. eta vs tors. theta energy: -116.439
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -1241.401145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.401145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.210703 (E_RNA)
where:
Base-Base interactions energy: -871.247
where: short stacking energy: -358.162
Base-Backbone interact. energy: -1.312
local terms energy: -371.651795
where:
bonds (distance) C4'-P energy: -65.644
bonds (distance) P-C4' energy: -75.197
flat angles C4'-P-C4' energy: -72.600
flat angles P-C4'-P energy: -48.749
tors. eta vs tors. theta energy: -109.462
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1167.024242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.024242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.614607 (E_RNA)
where:
Base-Base interactions energy: -830.081
where: short stacking energy: -332.917
Base-Backbone interact. energy: -0.982
local terms energy: -337.551661
where:
bonds (distance) C4'-P energy: -73.421
bonds (distance) P-C4' energy: -56.117
flat angles C4'-P-C4' energy: -71.490
flat angles P-C4'-P energy: -42.462
tors. eta vs tors. theta energy: -94.061
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: 5, replica: 3
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1169.790737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.790737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.019834 (E_RNA)
where:
Base-Base interactions energy: -818.548
where: short stacking energy: -342.225
Base-Backbone interact. energy: -0.154
local terms energy: -353.317203
where:
bonds (distance) C4'-P energy: -74.504
bonds (distance) P-C4' energy: -61.784
flat angles C4'-P-C4' energy: -70.509
flat angles P-C4'-P energy: -52.747
tors. eta vs tors. theta energy: -93.774
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -1133.480033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.480033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.477557 (E_RNA)
where:
Base-Base interactions energy: -809.170
where: short stacking energy: -331.950
Base-Backbone interact. energy: -1.285
local terms energy: -325.022043
where:
bonds (distance) C4'-P energy: -56.233
bonds (distance) P-C4' energy: -52.650
flat angles C4'-P-C4' energy: -71.645
flat angles P-C4'-P energy: -47.054
tors. eta vs tors. theta energy: -97.440
Dist. restrs. and SS energy: 1.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -1070.072799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.072799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.013463 (E_RNA)
where:
Base-Base interactions energy: -768.958
where: short stacking energy: -304.012
Base-Backbone interact. energy: -2.725
local terms energy: -301.330203
where:
bonds (distance) C4'-P energy: -48.571
bonds (distance) P-C4' energy: -59.220
flat angles C4'-P-C4' energy: -71.829
flat angles P-C4'-P energy: -33.702
tors. eta vs tors. theta energy: -88.008
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: 8, replica: 5
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -1092.058630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.058630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.013075 (E_RNA)
where:
Base-Base interactions energy: -792.826
where: short stacking energy: -323.673
Base-Backbone interact. energy: 0.852
local terms energy: -304.038403
where:
bonds (distance) C4'-P energy: -48.795
bonds (distance) P-C4' energy: -50.029
flat angles C4'-P-C4' energy: -63.901
flat angles P-C4'-P energy: -50.498
tors. eta vs tors. theta energy: -90.816
Dist. restrs. and SS energy: 3.954 (S_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: 252
Temperature: 1.300000
Total energy: -1043.985958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.985958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.725894 (E_RNA)
where:
Base-Base interactions energy: -745.494
where: short stacking energy: -298.797
Base-Backbone interact. energy: -1.585
local terms energy: -299.647639
where:
bonds (distance) C4'-P energy: -55.260
bonds (distance) P-C4' energy: -52.763
flat angles C4'-P-C4' energy: -69.053
flat angles P-C4'-P energy: -40.893
tors. eta vs tors. theta energy: -81.679
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -968.382507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.382507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.685191 (E_RNA)
where:
Base-Base interactions energy: -703.749
where: short stacking energy: -275.144
Base-Backbone interact. energy: 0.864
local terms energy: -274.800139
where:
bonds (distance) C4'-P energy: -53.354
bonds (distance) P-C4' energy: -46.737
flat angles C4'-P-C4' energy: -63.580
flat angles P-C4'-P energy: -37.637
tors. eta vs tors. theta energy: -73.493
Dist. restrs. and SS energy: 9.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1298.037679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.037679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.619072 (E_RNA)
where:
Base-Base interactions energy: -913.054
where: short stacking energy: -358.444
Base-Backbone interact. energy: -2.534
local terms energy: -384.031552
where:
bonds (distance) C4'-P energy: -64.284
bonds (distance) P-C4' energy: -70.985
flat angles C4'-P-C4' energy: -77.786
flat angles P-C4'-P energy: -61.605
tors. eta vs tors. theta energy: -109.372
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1264.871363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.871363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.778372 (E_RNA)
where:
Base-Base interactions energy: -892.991
where: short stacking energy: -374.946
Base-Backbone interact. energy: -1.138
local terms energy: -372.648942
where:
bonds (distance) C4'-P energy: -63.045
bonds (distance) P-C4' energy: -62.709
flat angles C4'-P-C4' energy: -76.964
flat angles P-C4'-P energy: -59.296
tors. eta vs tors. theta energy: -110.634
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: 3, replica: 6
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -1234.601289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.601289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.074598 (E_RNA)
where:
Base-Base interactions energy: -883.486
where: short stacking energy: -369.225
Base-Backbone interact. energy: -0.507
local terms energy: -353.081155
where:
bonds (distance) C4'-P energy: -55.534
bonds (distance) P-C4' energy: -66.962
flat angles C4'-P-C4' energy: -69.265
flat angles P-C4'-P energy: -51.093
tors. eta vs tors. theta energy: -110.227
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1165.497445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.497445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.481926 (E_RNA)
where:
Base-Base interactions energy: -819.541
where: short stacking energy: -340.969
Base-Backbone interact. energy: 1.767
local terms energy: -349.707819
where:
bonds (distance) C4'-P energy: -55.598
bonds (distance) P-C4' energy: -69.748
flat angles C4'-P-C4' energy: -79.582
flat angles P-C4'-P energy: -52.079
tors. eta vs tors. theta energy: -92.701
Dist. restrs. and SS energy: 1.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1182.596424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.596424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.202552 (E_RNA)
where:
Base-Base interactions energy: -850.186
where: short stacking energy: -349.837
Base-Backbone interact. energy: -1.379
local terms energy: -332.637832
where:
bonds (distance) C4'-P energy: -55.790
bonds (distance) P-C4' energy: -59.430
flat angles C4'-P-C4' energy: -63.922
flat angles P-C4'-P energy: -54.421
tors. eta vs tors. theta energy: -99.075
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -1142.548805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.548805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.690102 (E_RNA)
where:
Base-Base interactions energy: -813.590
where: short stacking energy: -348.588
Base-Backbone interact. energy: -0.114
local terms energy: -333.986327
where:
bonds (distance) C4'-P energy: -61.753
bonds (distance) P-C4' energy: -48.833
flat angles C4'-P-C4' energy: -72.196
flat angles P-C4'-P energy: -56.126
tors. eta vs tors. theta energy: -95.078
Dist. restrs. and SS energy: 5.141 (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: 1
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -1122.268507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.268507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.091348 (E_RNA)
where:
Base-Base interactions energy: -792.134
where: short stacking energy: -321.564
Base-Backbone interact. energy: -1.558
local terms energy: -331.399735
where:
bonds (distance) C4'-P energy: -67.872
bonds (distance) P-C4' energy: -58.727
flat angles C4'-P-C4' energy: -75.300
flat angles P-C4'-P energy: -39.406
tors. eta vs tors. theta energy: -90.094
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -1087.732212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.732212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.995239 (E_RNA)
where:
Base-Base interactions energy: -777.020
where: short stacking energy: -311.128
Base-Backbone interact. energy: -1.452
local terms energy: -312.523594
where:
bonds (distance) C4'-P energy: -59.901
bonds (distance) P-C4' energy: -57.949
flat angles C4'-P-C4' energy: -60.548
flat angles P-C4'-P energy: -43.020
tors. eta vs tors. theta energy: -91.105
Dist. restrs. and SS energy: 3.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -1082.329237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.329237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.561521 (E_RNA)
where:
Base-Base interactions energy: -774.608
where: short stacking energy: -295.329
Base-Backbone interact. energy: -2.656
local terms energy: -309.297727
where:
bonds (distance) C4'-P energy: -44.598
bonds (distance) P-C4' energy: -70.972
flat angles C4'-P-C4' energy: -63.386
flat angles P-C4'-P energy: -40.243
tors. eta vs tors. theta energy: -90.099
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: 10
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -969.669411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.669411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.424531 (E_RNA)
where:
Base-Base interactions energy: -688.841
where: short stacking energy: -275.928
Base-Backbone interact. energy: 0.192
local terms energy: -285.775303
where:
bonds (distance) C4'-P energy: -53.346
bonds (distance) P-C4' energy: -50.145
flat angles C4'-P-C4' energy: -64.895
flat angles P-C4'-P energy: -45.039
tors. eta vs tors. theta energy: -72.350
Dist. restrs. and SS energy: 4.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1289.882830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.882830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.586057 (E_RNA)
where:
Base-Base interactions energy: -906.977
where: short stacking energy: -388.413
Base-Backbone interact. energy: -0.035
local terms energy: -384.573776
where:
bonds (distance) C4'-P energy: -65.463
bonds (distance) P-C4' energy: -66.917
flat angles C4'-P-C4' energy: -82.845
flat angles P-C4'-P energy: -60.420
tors. eta vs tors. theta energy: -108.930
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: 2, replica: 4
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1272.504655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.504655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.746126 (E_RNA)
where:
Base-Base interactions energy: -909.865
where: short stacking energy: -370.943
Base-Backbone interact. energy: -2.948
local terms energy: -361.932932
where:
bonds (distance) C4'-P energy: -56.838
bonds (distance) P-C4' energy: -61.401
flat angles C4'-P-C4' energy: -80.776
flat angles P-C4'-P energy: -55.763
tors. eta vs tors. theta energy: -107.155
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1258.533671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.533671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.457965 (E_RNA)
where:
Base-Base interactions energy: -885.748
where: short stacking energy: -368.524
Base-Backbone interact. energy: -0.798
local terms energy: -373.911412
where:
bonds (distance) C4'-P energy: -62.191
bonds (distance) P-C4' energy: -71.525
flat angles C4'-P-C4' energy: -77.086
flat angles P-C4'-P energy: -46.765
tors. eta vs tors. theta energy: -116.343
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1182.715005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.715005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.069416 (E_RNA)
where:
Base-Base interactions energy: -840.243
where: short stacking energy: -342.155
Base-Backbone interact. energy: -1.198
local terms energy: -343.627795
where:
bonds (distance) C4'-P energy: -61.851
bonds (distance) P-C4' energy: -61.978
flat angles C4'-P-C4' energy: -79.305
flat angles P-C4'-P energy: -46.306
tors. eta vs tors. theta energy: -94.189
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1176.551635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.551635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.987128 (E_RNA)
where:
Base-Base interactions energy: -820.751
where: short stacking energy: -340.599
Base-Backbone interact. energy: 2.960
local terms energy: -360.195903
where:
bonds (distance) C4'-P energy: -68.604
bonds (distance) P-C4' energy: -58.728
flat angles C4'-P-C4' energy: -73.809
flat angles P-C4'-P energy: -56.854
tors. eta vs tors. theta energy: -102.201
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: 6, replica: 2
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -1153.992257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.992257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.795982 (E_RNA)
where:
Base-Base interactions energy: -827.807
where: short stacking energy: -326.477
Base-Backbone interact. energy: -1.238
local terms energy: -326.751423
where:
bonds (distance) C4'-P energy: -50.282
bonds (distance) P-C4' energy: -58.054
flat angles C4'-P-C4' energy: -79.944
flat angles P-C4'-P energy: -43.323
tors. eta vs tors. theta energy: -95.148
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -1086.135834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.135834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.315239 (E_RNA)
where:
Base-Base interactions energy: -756.672
where: short stacking energy: -311.214
Base-Backbone interact. energy: -2.636
local terms energy: -329.029985
where:
bonds (distance) C4'-P energy: -64.073
bonds (distance) P-C4' energy: -67.507
flat angles C4'-P-C4' energy: -64.986
flat angles P-C4'-P energy: -44.054
tors. eta vs tors. theta energy: -88.410
Dist. restrs. and SS energy: 2.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -1097.803834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.803834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.260015 (E_RNA)
where:
Base-Base interactions energy: -776.769
where: short stacking energy: -317.840
Base-Backbone interact. energy: 0.127
local terms energy: -324.617334
where:
bonds (distance) C4'-P energy: -47.369
bonds (distance) P-C4' energy: -62.640
flat angles C4'-P-C4' energy: -80.289
flat angles P-C4'-P energy: -49.818
tors. eta vs tors. theta energy: -84.502
Dist. restrs. and SS energy: 3.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -1038.208163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.208163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.873042 (E_RNA)
where:
Base-Base interactions energy: -745.599
where: short stacking energy: -303.958
Base-Backbone interact. energy: 0.446
local terms energy: -296.719718
where:
bonds (distance) C4'-P energy: -55.084
bonds (distance) P-C4' energy: -53.164
flat angles C4'-P-C4' energy: -64.894
flat angles P-C4'-P energy: -38.504
tors. eta vs tors. theta energy: -85.074
Dist. restrs. and SS energy: 3.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -958.596663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.596663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.794068 (E_RNA)
where:
Base-Base interactions energy: -691.054
where: short stacking energy: -270.075
Base-Backbone interact. energy: -2.250
local terms energy: -274.490596
where:
bonds (distance) C4'-P energy: -57.777
bonds (distance) P-C4' energy: -51.720
flat angles C4'-P-C4' energy: -61.622
flat angles P-C4'-P energy: -32.376
tors. eta vs tors. theta energy: -70.996
Dist. restrs. and SS energy: 9.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1297.760660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.760660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.177036 (E_RNA)
where:
Base-Base interactions energy: -923.785
where: short stacking energy: -399.240
Base-Backbone interact. energy: -0.037
local terms energy: -376.354992
where:
bonds (distance) C4'-P energy: -66.382
bonds (distance) P-C4' energy: -67.660
flat angles C4'-P-C4' energy: -76.341
flat angles P-C4'-P energy: -53.641
tors. eta vs tors. theta energy: -112.332
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1291.114977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.114977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.320799 (E_RNA)
where:
Base-Base interactions energy: -923.102
where: short stacking energy: -374.684
Base-Backbone interact. energy: 0.822
local terms energy: -370.040753
where:
bonds (distance) C4'-P energy: -63.583
bonds (distance) P-C4' energy: -66.550
flat angles C4'-P-C4' energy: -72.268
flat angles P-C4'-P energy: -62.525
tors. eta vs tors. theta energy: -105.114
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: 3, replica: 6
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1280.139913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.139913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.627650 (E_RNA)
where:
Base-Base interactions energy: -908.633
where: short stacking energy: -384.113
Base-Backbone interact. energy: 0.720
local terms energy: -373.900781
where:
bonds (distance) C4'-P energy: -71.221
bonds (distance) P-C4' energy: -64.566
flat angles C4'-P-C4' energy: -79.191
flat angles P-C4'-P energy: -49.764
tors. eta vs tors. theta energy: -109.158
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1210.513501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.513501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.011807 (E_RNA)
where:
Base-Base interactions energy: -878.340
where: short stacking energy: -357.282
Base-Backbone interact. energy: -1.235
local terms energy: -332.437154
where:
bonds (distance) C4'-P energy: -52.112
bonds (distance) P-C4' energy: -56.914
flat angles C4'-P-C4' energy: -76.241
flat angles P-C4'-P energy: -46.661
tors. eta vs tors. theta energy: -100.509
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1155.120782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.120782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.353228 (E_RNA)
where:
Base-Base interactions energy: -804.164
where: short stacking energy: -336.426
Base-Backbone interact. energy: -0.687
local terms energy: -353.502090
where:
bonds (distance) C4'-P energy: -61.945
bonds (distance) P-C4' energy: -66.083
flat angles C4'-P-C4' energy: -73.858
flat angles P-C4'-P energy: -56.577
tors. eta vs tors. theta energy: -95.038
Dist. restrs. and SS energy: 3.232 (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: 2
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -1175.698277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.698277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.462678 (E_RNA)
where:
Base-Base interactions energy: -844.384
where: short stacking energy: -349.722
Base-Backbone interact. energy: -1.581
local terms energy: -331.929340
where:
bonds (distance) C4'-P energy: -57.085
bonds (distance) P-C4' energy: -60.352
flat angles C4'-P-C4' energy: -67.673
flat angles P-C4'-P energy: -43.232
tors. eta vs tors. theta energy: -103.587
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -1126.437059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.437059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.096337 (E_RNA)
where:
Base-Base interactions energy: -825.021
where: short stacking energy: -337.659
Base-Backbone interact. energy: -0.588
local terms energy: -303.487784
where:
bonds (distance) C4'-P energy: -54.211
bonds (distance) P-C4' energy: -51.585
flat angles C4'-P-C4' energy: -68.325
flat angles P-C4'-P energy: -35.606
tors. eta vs tors. theta energy: -93.761
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -1094.116232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.116232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.832502 (E_RNA)
where:
Base-Base interactions energy: -783.957
where: short stacking energy: -319.306
Base-Backbone interact. energy: -0.360
local terms energy: -313.515534
where:
bonds (distance) C4'-P energy: -60.316
bonds (distance) P-C4' energy: -53.258
flat angles C4'-P-C4' energy: -71.680
flat angles P-C4'-P energy: -39.530
tors. eta vs tors. theta energy: -88.732
Dist. restrs. and SS energy: 3.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -1049.069162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.069162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.077605 (E_RNA)
where:
Base-Base interactions energy: -744.785
where: short stacking energy: -297.001
Base-Backbone interact. energy: 1.364
local terms energy: -312.655978
where:
bonds (distance) C4'-P energy: -58.683
bonds (distance) P-C4' energy: -57.870
flat angles C4'-P-C4' energy: -69.548
flat angles P-C4'-P energy: -44.889
tors. eta vs tors. theta energy: -81.666
Dist. restrs. and SS energy: 7.008 (S_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: 255
Temperature: 1.350000
Total energy: -934.601853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.601853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.479307 (E_RNA)
where:
Base-Base interactions energy: -671.501
where: short stacking energy: -256.107
Base-Backbone interact. energy: -1.635
local terms energy: -268.343840
where:
bonds (distance) C4'-P energy: -46.215
bonds (distance) P-C4' energy: -54.058
flat angles C4'-P-C4' energy: -59.792
flat angles P-C4'-P energy: -35.731
tors. eta vs tors. theta energy: -72.548
Dist. restrs. and SS energy: 6.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1290.060695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.060695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.687796 (E_RNA)
where:
Base-Base interactions energy: -916.262
where: short stacking energy: -376.817
Base-Backbone interact. energy: 0.360
local terms energy: -376.786156
where:
bonds (distance) C4'-P energy: -64.795
bonds (distance) P-C4' energy: -69.849
flat angles C4'-P-C4' energy: -76.838
flat angles P-C4'-P energy: -56.574
tors. eta vs tors. theta energy: -108.730
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1255.988153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.988153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.554109 (E_RNA)
where:
Base-Base interactions energy: -884.945
where: short stacking energy: -371.773
Base-Backbone interact. energy: -0.988
local terms energy: -372.620896
where:
bonds (distance) C4'-P energy: -69.599
bonds (distance) P-C4' energy: -67.683
flat angles C4'-P-C4' energy: -77.144
flat angles P-C4'-P energy: -55.180
tors. eta vs tors. theta energy: -103.015
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1239.872270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.872270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.424629 (E_RNA)
where:
Base-Base interactions energy: -887.553
where: short stacking energy: -366.578
Base-Backbone interact. energy: -1.404
local terms energy: -353.466745
where:
bonds (distance) C4'-P energy: -62.458
bonds (distance) P-C4' energy: -59.796
flat angles C4'-P-C4' energy: -77.002
flat angles P-C4'-P energy: -46.501
tors. eta vs tors. theta energy: -107.708
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1183.106484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.106484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.855434 (E_RNA)
where:
Base-Base interactions energy: -846.663
where: short stacking energy: -354.385
Base-Backbone interact. energy: -1.767
local terms energy: -336.425472
where:
bonds (distance) C4'-P energy: -64.288
bonds (distance) P-C4' energy: -55.076
flat angles C4'-P-C4' energy: -74.463
flat angles P-C4'-P energy: -44.767
tors. eta vs tors. theta energy: -97.830
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: 5, replica: 2
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1175.676405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.676405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.167936 (E_RNA)
where:
Base-Base interactions energy: -837.454
where: short stacking energy: -349.501
Base-Backbone interact. energy: -0.486
local terms energy: -339.228444
where:
bonds (distance) C4'-P energy: -60.034
bonds (distance) P-C4' energy: -59.257
flat angles C4'-P-C4' energy: -70.617
flat angles P-C4'-P energy: -50.841
tors. eta vs tors. theta energy: -98.480
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -1142.149042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.149042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.773257 (E_RNA)
where:
Base-Base interactions energy: -813.754
where: short stacking energy: -325.648
Base-Backbone interact. energy: -0.693
local terms energy: -331.326029
where:
bonds (distance) C4'-P energy: -56.253
bonds (distance) P-C4' energy: -62.627
flat angles C4'-P-C4' energy: -54.439
flat angles P-C4'-P energy: -57.036
tors. eta vs tors. theta energy: -100.972
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -1143.713839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.713839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.568384 (E_RNA)
where:
Base-Base interactions energy: -803.143
where: short stacking energy: -335.118
Base-Backbone interact. energy: -0.229
local terms energy: -343.195931
where:
bonds (distance) C4'-P energy: -65.513
bonds (distance) P-C4' energy: -59.299
flat angles C4'-P-C4' energy: -75.662
flat angles P-C4'-P energy: -42.990
tors. eta vs tors. theta energy: -99.732
Dist. restrs. and SS energy: 2.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -1112.398353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.398353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.790282 (E_RNA)
where:
Base-Base interactions energy: -799.266
where: short stacking energy: -323.319
Base-Backbone interact. energy: 0.075
local terms energy: -314.599026
where:
bonds (distance) C4'-P energy: -55.249
bonds (distance) P-C4' energy: -49.767
flat angles C4'-P-C4' energy: -69.064
flat angles P-C4'-P energy: -48.648
tors. eta vs tors. theta energy: -91.870
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -1034.394338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.394338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.306235 (E_RNA)
where:
Base-Base interactions energy: -734.024
where: short stacking energy: -275.935
Base-Backbone interact. energy: 1.670
local terms energy: -306.952387
where:
bonds (distance) C4'-P energy: -61.203
bonds (distance) P-C4' energy: -49.165
flat angles C4'-P-C4' energy: -59.848
flat angles P-C4'-P energy: -45.089
tors. eta vs tors. theta energy: -91.647
Dist. restrs. and SS energy: 4.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -934.374664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.374664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.444081 (E_RNA)
where:
Base-Base interactions energy: -685.638
where: short stacking energy: -274.236
Base-Backbone interact. energy: 2.396
local terms energy: -262.202118
where:
bonds (distance) C4'-P energy: -47.362
bonds (distance) P-C4' energy: -46.964
flat angles C4'-P-C4' energy: -64.951
flat angles P-C4'-P energy: -41.249
tors. eta vs tors. theta energy: -61.677
Dist. restrs. and SS energy: 11.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1314.124335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.124335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.069473 (E_RNA)
where:
Base-Base interactions energy: -938.966
where: short stacking energy: -377.858
Base-Backbone interact. energy: -1.580
local terms energy: -375.523348
where:
bonds (distance) C4'-P energy: -60.670
bonds (distance) P-C4' energy: -68.003
flat angles C4'-P-C4' energy: -81.277
flat angles P-C4'-P energy: -55.167
tors. eta vs tors. theta energy: -110.406
Dist. restrs. and SS energy: 1.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1263.667916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.667916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.991472 (E_RNA)
where:
Base-Base interactions energy: -890.273
where: short stacking energy: -359.103
Base-Backbone interact. energy: -0.541
local terms energy: -375.177881
where:
bonds (distance) C4'-P energy: -67.170
bonds (distance) P-C4' energy: -74.025
flat angles C4'-P-C4' energy: -73.999
flat angles P-C4'-P energy: -49.793
tors. eta vs tors. theta energy: -110.190
Dist. restrs. and SS energy: 2.324 (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: 6
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1229.869587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.869587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.688146 (E_RNA)
where:
Base-Base interactions energy: -884.842
where: short stacking energy: -380.869
Base-Backbone interact. energy: -1.174
local terms energy: -348.671703
where:
bonds (distance) C4'-P energy: -50.667
bonds (distance) P-C4' energy: -63.843
flat angles C4'-P-C4' energy: -77.498
flat angles P-C4'-P energy: -49.691
tors. eta vs tors. theta energy: -106.972
Dist. restrs. and SS energy: 4.819 (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: 2
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1184.870724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.870724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.833274 (E_RNA)
where:
Base-Base interactions energy: -852.652
where: short stacking energy: -351.515
Base-Backbone interact. energy: -0.529
local terms energy: -333.651573
where:
bonds (distance) C4'-P energy: -53.834
bonds (distance) P-C4' energy: -58.239
flat angles C4'-P-C4' energy: -67.046
flat angles P-C4'-P energy: -51.621
tors. eta vs tors. theta energy: -102.911
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: 5, replica: 9
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -1181.312745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.312745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.328775 (E_RNA)
where:
Base-Base interactions energy: -840.441
where: short stacking energy: -343.053
Base-Backbone interact. energy: 0.221
local terms energy: -343.108637
where:
bonds (distance) C4'-P energy: -57.667
bonds (distance) P-C4' energy: -66.095
flat angles C4'-P-C4' energy: -69.921
flat angles P-C4'-P energy: -51.566
tors. eta vs tors. theta energy: -97.859
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: 6, replica: 3
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -1154.534638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.534638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.026942 (E_RNA)
where:
Base-Base interactions energy: -818.643
where: short stacking energy: -330.403
Base-Backbone interact. energy: -0.268
local terms energy: -338.116452
where:
bonds (distance) C4'-P energy: -66.501
bonds (distance) P-C4' energy: -64.388
flat angles C4'-P-C4' energy: -64.345
flat angles P-C4'-P energy: -46.005
tors. eta vs tors. theta energy: -96.878
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: 7, replica: 1
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -1105.753320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.753320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.503181 (E_RNA)
where:
Base-Base interactions energy: -795.354
where: short stacking energy: -320.470
Base-Backbone interact. energy: -0.299
local terms energy: -311.849995
where:
bonds (distance) C4'-P energy: -63.112
bonds (distance) P-C4' energy: -53.424
flat angles C4'-P-C4' energy: -66.719
flat angles P-C4'-P energy: -41.479
tors. eta vs tors. theta energy: -87.117
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: 8
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -1091.159324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.159324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.213522 (E_RNA)
where:
Base-Base interactions energy: -794.162
where: short stacking energy: -314.758
Base-Backbone interact. energy: 2.299
local terms energy: -301.351365
where:
bonds (distance) C4'-P energy: -43.183
bonds (distance) P-C4' energy: -54.369
flat angles C4'-P-C4' energy: -63.562
flat angles P-C4'-P energy: -50.838
tors. eta vs tors. theta energy: -89.399
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -1055.894000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.894000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.454798 (E_RNA)
where:
Base-Base interactions energy: -749.386
where: short stacking energy: -298.754
Base-Backbone interact. energy: -0.976
local terms energy: -308.092761
where:
bonds (distance) C4'-P energy: -58.138
bonds (distance) P-C4' energy: -65.829
flat angles C4'-P-C4' energy: -60.725
flat angles P-C4'-P energy: -42.650
tors. eta vs tors. theta energy: -80.750
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: 10, replica: 10
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -893.203080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.203080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.574783 (E_RNA)
where:
Base-Base interactions energy: -629.484
where: short stacking energy: -255.631
Base-Backbone interact. energy: 0.127
local terms energy: -275.217631
where:
bonds (distance) C4'-P energy: -55.698
bonds (distance) P-C4' energy: -44.723
flat angles C4'-P-C4' energy: -68.682
flat angles P-C4'-P energy: -42.635
tors. eta vs tors. theta energy: -63.479
Dist. restrs. and SS energy: 11.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1283.974977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.974977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.721304 (E_RNA)
where:
Base-Base interactions energy: -905.169
where: short stacking energy: -387.735
Base-Backbone interact. energy: -1.372
local terms energy: -379.180467
where:
bonds (distance) C4'-P energy: -70.664
bonds (distance) P-C4' energy: -60.487
flat angles C4'-P-C4' energy: -82.294
flat angles P-C4'-P energy: -56.545
tors. eta vs tors. theta energy: -109.191
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: 2, replica: 4
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1264.699153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.699153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.348602 (E_RNA)
where:
Base-Base interactions energy: -892.855
where: short stacking energy: -359.414
Base-Backbone interact. energy: 0.235
local terms energy: -373.728699
where:
bonds (distance) C4'-P energy: -65.774
bonds (distance) P-C4' energy: -69.303
flat angles C4'-P-C4' energy: -77.749
flat angles P-C4'-P energy: -51.970
tors. eta vs tors. theta energy: -108.932
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1230.948934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.948934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.655906 (E_RNA)
where:
Base-Base interactions energy: -870.459
where: short stacking energy: -352.953
Base-Backbone interact. energy: -1.426
local terms energy: -364.771026
where:
bonds (distance) C4'-P energy: -62.305
bonds (distance) P-C4' energy: -61.460
flat angles C4'-P-C4' energy: -79.115
flat angles P-C4'-P energy: -54.066
tors. eta vs tors. theta energy: -107.825
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: 4, replica: 2
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1190.759905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.759905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.708894 (E_RNA)
where:
Base-Base interactions energy: -842.601
where: short stacking energy: -332.187
Base-Backbone interact. energy: -0.355
local terms energy: -349.753114
where:
bonds (distance) C4'-P energy: -61.219
bonds (distance) P-C4' energy: -67.919
flat angles C4'-P-C4' energy: -67.653
flat angles P-C4'-P energy: -52.496
tors. eta vs tors. theta energy: -100.465
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: 9
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1165.141382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.141382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.272419 (E_RNA)
where:
Base-Base interactions energy: -811.558
where: short stacking energy: -336.001
Base-Backbone interact. energy: -0.400
local terms energy: -355.313869
where:
bonds (distance) C4'-P energy: -72.152
bonds (distance) P-C4' energy: -61.778
flat angles C4'-P-C4' energy: -74.034
flat angles P-C4'-P energy: -45.506
tors. eta vs tors. theta energy: -101.844
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: 3
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -1148.847285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.847285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.098328 (E_RNA)
where:
Base-Base interactions energy: -813.977
where: short stacking energy: -340.152
Base-Backbone interact. energy: -1.593
local terms energy: -336.528507
where:
bonds (distance) C4'-P energy: -56.087
bonds (distance) P-C4' energy: -59.301
flat angles C4'-P-C4' energy: -68.350
flat angles P-C4'-P energy: -49.696
tors. eta vs tors. theta energy: -103.094
Dist. restrs. and SS energy: 3.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -1126.159794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.159794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.115576 (E_RNA)
where:
Base-Base interactions energy: -820.056
where: short stacking energy: -320.511
Base-Backbone interact. energy: -2.019
local terms energy: -305.040718
where:
bonds (distance) C4'-P energy: -47.020
bonds (distance) P-C4' energy: -53.066
flat angles C4'-P-C4' energy: -71.923
flat angles P-C4'-P energy: -47.327
tors. eta vs tors. theta energy: -85.704
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -1075.176245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.176245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.451713 (E_RNA)
where:
Base-Base interactions energy: -781.829
where: short stacking energy: -310.160
Base-Backbone interact. energy: 0.038
local terms energy: -294.660819
where:
bonds (distance) C4'-P energy: -45.581
bonds (distance) P-C4' energy: -50.464
flat angles C4'-P-C4' energy: -64.380
flat angles P-C4'-P energy: -45.154
tors. eta vs tors. theta energy: -89.082
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: 5
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -1049.807097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.807097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.634170 (E_RNA)
where:
Base-Base interactions energy: -745.434
where: short stacking energy: -307.570
Base-Backbone interact. energy: -0.016
local terms energy: -308.184070
where:
bonds (distance) C4'-P energy: -56.970
bonds (distance) P-C4' energy: -48.466
flat angles C4'-P-C4' energy: -72.601
flat angles P-C4'-P energy: -39.674
tors. eta vs tors. theta energy: -90.473
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: 10, replica: 10
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -927.904013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.904013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.151263 (E_RNA)
where:
Base-Base interactions energy: -652.755
where: short stacking energy: -264.898
Base-Backbone interact. energy: 1.486
local terms energy: -285.881930
where:
bonds (distance) C4'-P energy: -58.156
bonds (distance) P-C4' energy: -57.255
flat angles C4'-P-C4' energy: -64.177
flat angles P-C4'-P energy: -46.234
tors. eta vs tors. theta energy: -60.059
Dist. restrs. and SS energy: 9.247 (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: 7
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1286.382894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.382894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.925090 (E_RNA)
where:
Base-Base interactions energy: -901.581
where: short stacking energy: -382.839
Base-Backbone interact. energy: -0.427
local terms energy: -385.917767
where:
bonds (distance) C4'-P energy: -65.665
bonds (distance) P-C4' energy: -71.484
flat angles C4'-P-C4' energy: -80.436
flat angles P-C4'-P energy: -54.383
tors. eta vs tors. theta energy: -113.950
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: 2, replica: 4
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1293.037513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.037513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.762233 (E_RNA)
where:
Base-Base interactions energy: -916.891
where: short stacking energy: -373.738
Base-Backbone interact. energy: 0.456
local terms energy: -378.327194
where:
bonds (distance) C4'-P energy: -65.713
bonds (distance) P-C4' energy: -72.345
flat angles C4'-P-C4' energy: -72.275
flat angles P-C4'-P energy: -57.958
tors. eta vs tors. theta energy: -110.036
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: 3, replica: 6
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1237.935458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.935458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.111254 (E_RNA)
where:
Base-Base interactions energy: -884.770
where: short stacking energy: -370.233
Base-Backbone interact. energy: -0.630
local terms energy: -357.711383
where:
bonds (distance) C4'-P energy: -55.927
bonds (distance) P-C4' energy: -66.497
flat angles C4'-P-C4' energy: -76.512
flat angles P-C4'-P energy: -48.823
tors. eta vs tors. theta energy: -109.952
Dist. restrs. and SS energy: 5.176 (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: 9
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -1193.279241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.279241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.246745 (E_RNA)
where:
Base-Base interactions energy: -849.657
where: short stacking energy: -345.138
Base-Backbone interact. energy: -0.801
local terms energy: -344.789363
where:
bonds (distance) C4'-P energy: -59.829
bonds (distance) P-C4' energy: -61.014
flat angles C4'-P-C4' energy: -75.823
flat angles P-C4'-P energy: -47.372
tors. eta vs tors. theta energy: -100.752
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1157.014208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.014208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.463638 (E_RNA)
where:
Base-Base interactions energy: -831.549
where: short stacking energy: -336.800
Base-Backbone interact. energy: 0.155
local terms energy: -327.069523
where:
bonds (distance) C4'-P energy: -59.206
bonds (distance) P-C4' energy: -58.794
flat angles C4'-P-C4' energy: -71.089
flat angles P-C4'-P energy: -39.090
tors. eta vs tors. theta energy: -98.891
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -1151.712893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.712893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.778559 (E_RNA)
where:
Base-Base interactions energy: -819.050
where: short stacking energy: -321.809
Base-Backbone interact. energy: -0.097
local terms energy: -334.630941
where:
bonds (distance) C4'-P energy: -48.747
bonds (distance) P-C4' energy: -63.278
flat angles C4'-P-C4' energy: -67.757
flat angles P-C4'-P energy: -55.042
tors. eta vs tors. theta energy: -99.807
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -1122.682330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.682330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.482666 (E_RNA)
where:
Base-Base interactions energy: -799.502
where: short stacking energy: -320.021
Base-Backbone interact. energy: -0.115
local terms energy: -323.865490
where:
bonds (distance) C4'-P energy: -57.762
bonds (distance) P-C4' energy: -56.841
flat angles C4'-P-C4' energy: -67.868
flat angles P-C4'-P energy: -55.037
tors. eta vs tors. theta energy: -86.358
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: 1
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -1107.400450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.400450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.383037 (E_RNA)
where:
Base-Base interactions energy: -786.686
where: short stacking energy: -326.223
Base-Backbone interact. energy: 0.078
local terms energy: -322.775590
where:
bonds (distance) C4'-P energy: -63.677
bonds (distance) P-C4' energy: -54.696
flat angles C4'-P-C4' energy: -66.254
flat angles P-C4'-P energy: -41.886
tors. eta vs tors. theta energy: -96.262
Dist. restrs. and SS energy: 1.983 (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: 259
Temperature: 1.300000
Total energy: -1051.588474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.588474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.464287 (E_RNA)
where:
Base-Base interactions energy: -769.797
where: short stacking energy: -292.424
Base-Backbone interact. energy: -1.432
local terms energy: -283.234961
where:
bonds (distance) C4'-P energy: -52.235
bonds (distance) P-C4' energy: -51.778
flat angles C4'-P-C4' energy: -55.322
flat angles P-C4'-P energy: -44.065
tors. eta vs tors. theta energy: -79.834
Dist. restrs. and SS energy: 2.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -946.834931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.834931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.916401 (E_RNA)
where:
Base-Base interactions energy: -672.038
where: short stacking energy: -274.765
Base-Backbone interact. energy: -2.541
local terms energy: -282.337239
where:
bonds (distance) C4'-P energy: -48.121
bonds (distance) P-C4' energy: -73.642
flat angles C4'-P-C4' energy: -57.001
flat angles P-C4'-P energy: -30.803
tors. eta vs tors. theta energy: -72.770
Dist. restrs. and SS energy: 10.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1291.493636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.493636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.258363 (E_RNA)
where:
Base-Base interactions energy: -914.287
where: short stacking energy: -385.075
Base-Backbone interact. energy: -0.545
local terms energy: -378.425917
where:
bonds (distance) C4'-P energy: -66.439
bonds (distance) P-C4' energy: -71.661
flat angles C4'-P-C4' energy: -73.405
flat angles P-C4'-P energy: -58.051
tors. eta vs tors. theta energy: -108.869
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1275.778176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.778176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.156304 (E_RNA)
where:
Base-Base interactions energy: -917.435
where: short stacking energy: -377.955
Base-Backbone interact. energy: -1.124
local terms energy: -358.597510
where:
bonds (distance) C4'-P energy: -68.448
bonds (distance) P-C4' energy: -60.137
flat angles C4'-P-C4' energy: -77.251
flat angles P-C4'-P energy: -49.109
tors. eta vs tors. theta energy: -103.653
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: 3, replica: 6
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1231.812288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.812288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.937716 (E_RNA)
where:
Base-Base interactions energy: -875.188
where: short stacking energy: -364.743
Base-Backbone interact. energy: 0.718
local terms energy: -360.468305
where:
bonds (distance) C4'-P energy: -51.137
bonds (distance) P-C4' energy: -69.754
flat angles C4'-P-C4' energy: -79.217
flat angles P-C4'-P energy: -58.901
tors. eta vs tors. theta energy: -101.460
Dist. restrs. and SS energy: 3.125 (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: 9
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -1204.186548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.186548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.540106 (E_RNA)
where:
Base-Base interactions energy: -853.320
where: short stacking energy: -366.533
Base-Backbone interact. energy: -0.832
local terms energy: -353.388731
where:
bonds (distance) C4'-P energy: -64.755
bonds (distance) P-C4' energy: -66.916
flat angles C4'-P-C4' energy: -67.465
flat angles P-C4'-P energy: -47.479
tors. eta vs tors. theta energy: -106.775
Dist. restrs. and SS energy: 3.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1190.014213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.014213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.508479 (E_RNA)
where:
Base-Base interactions energy: -837.654
where: short stacking energy: -343.682
Base-Backbone interact. energy: -0.099
local terms energy: -353.755108
where:
bonds (distance) C4'-P energy: -59.529
bonds (distance) P-C4' energy: -66.859
flat angles C4'-P-C4' energy: -75.850
flat angles P-C4'-P energy: -57.488
tors. eta vs tors. theta energy: -94.030
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -1126.537734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.537734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.264372 (E_RNA)
where:
Base-Base interactions energy: -821.869
where: short stacking energy: -329.065
Base-Backbone interact. energy: -1.238
local terms energy: -305.157503
where:
bonds (distance) C4'-P energy: -58.337
bonds (distance) P-C4' energy: -44.200
flat angles C4'-P-C4' energy: -65.616
flat angles P-C4'-P energy: -45.358
tors. eta vs tors. theta energy: -91.647
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -1115.759883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.759883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.275419 (E_RNA)
where:
Base-Base interactions energy: -795.108
where: short stacking energy: -322.241
Base-Backbone interact. energy: -1.356
local terms energy: -321.811334
where:
bonds (distance) C4'-P energy: -62.992
bonds (distance) P-C4' energy: -62.134
flat angles C4'-P-C4' energy: -69.076
flat angles P-C4'-P energy: -38.203
tors. eta vs tors. theta energy: -89.407
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: 8, replica: 8
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -1114.984646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.984646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.931276 (E_RNA)
where:
Base-Base interactions energy: -791.323
where: short stacking energy: -328.513
Base-Backbone interact. energy: -0.580
local terms energy: -326.028476
where:
bonds (distance) C4'-P energy: -61.451
bonds (distance) P-C4' energy: -44.553
flat angles C4'-P-C4' energy: -71.243
flat angles P-C4'-P energy: -53.507
tors. eta vs tors. theta energy: -95.274
Dist. restrs. and SS energy: 2.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -1053.764455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.764455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.449782 (E_RNA)
where:
Base-Base interactions energy: -750.127
where: short stacking energy: -292.786
Base-Backbone interact. energy: -0.282
local terms energy: -306.041472
where:
bonds (distance) C4'-P energy: -60.896
bonds (distance) P-C4' energy: -55.263
flat angles C4'-P-C4' energy: -65.155
flat angles P-C4'-P energy: -38.513
tors. eta vs tors. theta energy: -86.215
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -955.866588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.866588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.250291 (E_RNA)
where:
Base-Base interactions energy: -691.969
where: short stacking energy: -269.362
Base-Backbone interact. energy: -1.920
local terms energy: -266.360866
where:
bonds (distance) C4'-P energy: -41.427
bonds (distance) P-C4' energy: -63.937
flat angles C4'-P-C4' energy: -62.411
flat angles P-C4'-P energy: -37.902
tors. eta vs tors. theta energy: -60.684
Dist. restrs. and SS energy: 4.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1281.037135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.037135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.195141 (E_RNA)
where:
Base-Base interactions energy: -905.246
where: short stacking energy: -377.952
Base-Backbone interact. energy: -0.987
local terms energy: -376.961978
where:
bonds (distance) C4'-P energy: -73.240
bonds (distance) P-C4' energy: -62.304
flat angles C4'-P-C4' energy: -82.159
flat angles P-C4'-P energy: -50.833
tors. eta vs tors. theta energy: -108.426
Dist. restrs. and SS energy: 2.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1267.604307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.604307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.086529 (E_RNA)
where:
Base-Base interactions energy: -901.423
where: short stacking energy: -370.744
Base-Backbone interact. energy: -1.383
local terms energy: -367.639843
where:
bonds (distance) C4'-P energy: -70.740
bonds (distance) P-C4' energy: -64.661
flat angles C4'-P-C4' energy: -77.816
flat angles P-C4'-P energy: -51.356
tors. eta vs tors. theta energy: -103.067
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1236.988390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.988390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.142451 (E_RNA)
where:
Base-Base interactions energy: -903.444
where: short stacking energy: -363.742
Base-Backbone interact. energy: -1.280
local terms energy: -334.418888
where:
bonds (distance) C4'-P energy: -54.754
bonds (distance) P-C4' energy: -54.353
flat angles C4'-P-C4' energy: -77.559
flat angles P-C4'-P energy: -44.954
tors. eta vs tors. theta energy: -102.799
Dist. restrs. and SS energy: 2.154 (S_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: 261
Temperature: 1.050000
Total energy: -1178.397720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.397720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.609653 (E_RNA)
where:
Base-Base interactions energy: -832.289
where: short stacking energy: -334.865
Base-Backbone interact. energy: -0.948
local terms energy: -347.372734
where:
bonds (distance) C4'-P energy: -58.267
bonds (distance) P-C4' energy: -69.775
flat angles C4'-P-C4' energy: -76.853
flat angles P-C4'-P energy: -52.200
tors. eta vs tors. theta energy: -90.279
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1186.211499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.211499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.132499 (E_RNA)
where:
Base-Base interactions energy: -841.792
where: short stacking energy: -344.574
Base-Backbone interact. energy: 2.463
local terms energy: -349.803105
where:
bonds (distance) C4'-P energy: -56.039
bonds (distance) P-C4' energy: -59.877
flat angles C4'-P-C4' energy: -78.287
flat angles P-C4'-P energy: -51.512
tors. eta vs tors. theta energy: -104.087
Dist. restrs. and SS energy: 2.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -1143.871019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.871019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.237214 (E_RNA)
where:
Base-Base interactions energy: -817.922
where: short stacking energy: -338.775
Base-Backbone interact. energy: -0.516
local terms energy: -326.799794
where:
bonds (distance) C4'-P energy: -55.168
bonds (distance) P-C4' energy: -63.440
flat angles C4'-P-C4' energy: -75.059
flat angles P-C4'-P energy: -38.117
tors. eta vs tors. theta energy: -95.015
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -1114.617951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.617951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.784718 (E_RNA)
where:
Base-Base interactions energy: -799.403
where: short stacking energy: -320.943
Base-Backbone interact. energy: 0.021
local terms energy: -317.402869
where:
bonds (distance) C4'-P energy: -49.641
bonds (distance) P-C4' energy: -55.476
flat angles C4'-P-C4' energy: -78.771
flat angles P-C4'-P energy: -37.480
tors. eta vs tors. theta energy: -96.034
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: 8, replica: 8
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -1114.204008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.204008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.360357 (E_RNA)
where:
Base-Base interactions energy: -787.667
where: short stacking energy: -312.217
Base-Backbone interact. energy: -0.836
local terms energy: -327.857543
where:
bonds (distance) C4'-P energy: -56.225
bonds (distance) P-C4' energy: -62.042
flat angles C4'-P-C4' energy: -64.914
flat angles P-C4'-P energy: -48.775
tors. eta vs tors. theta energy: -95.901
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: 9, replica: 5
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -1059.995023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.995023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.045997 (E_RNA)
where:
Base-Base interactions energy: -734.866
where: short stacking energy: -293.647
Base-Backbone interact. energy: -0.876
local terms energy: -327.304368
where:
bonds (distance) C4'-P energy: -69.913
bonds (distance) P-C4' energy: -63.432
flat angles C4'-P-C4' energy: -73.608
flat angles P-C4'-P energy: -39.112
tors. eta vs tors. theta energy: -81.239
Dist. restrs. and SS energy: 3.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -944.394595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.394595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.643648 (E_RNA)
where:
Base-Base interactions energy: -663.997
where: short stacking energy: -257.759
Base-Backbone interact. energy: -0.733
local terms energy: -290.913815
where:
bonds (distance) C4'-P energy: -56.559
bonds (distance) P-C4' energy: -61.355
flat angles C4'-P-C4' energy: -58.074
flat angles P-C4'-P energy: -39.517
tors. eta vs tors. theta energy: -75.408
Dist. restrs. and SS energy: 11.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1288.163967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.163967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.737372 (E_RNA)
where:
Base-Base interactions energy: -905.198
where: short stacking energy: -367.120
Base-Backbone interact. energy: -0.053
local terms energy: -384.486206
where:
bonds (distance) C4'-P energy: -69.861
bonds (distance) P-C4' energy: -71.686
flat angles C4'-P-C4' energy: -77.507
flat angles P-C4'-P energy: -54.152
tors. eta vs tors. theta energy: -111.280
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1251.457515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.457515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.422615 (E_RNA)
where:
Base-Base interactions energy: -889.395
where: short stacking energy: -363.687
Base-Backbone interact. energy: -1.719
local terms energy: -362.308594
where:
bonds (distance) C4'-P energy: -58.872
bonds (distance) P-C4' energy: -70.520
flat angles C4'-P-C4' energy: -81.306
flat angles P-C4'-P energy: -46.102
tors. eta vs tors. theta energy: -105.509
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: 3, replica: 9
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1207.944604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.944604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.562824 (E_RNA)
where:
Base-Base interactions energy: -865.229
where: short stacking energy: -343.931
Base-Backbone interact. energy: -0.843
local terms energy: -344.491056
where:
bonds (distance) C4'-P energy: -67.998
bonds (distance) P-C4' energy: -64.923
flat angles C4'-P-C4' energy: -74.256
flat angles P-C4'-P energy: -47.491
tors. eta vs tors. theta energy: -89.824
Dist. restrs. and SS energy: 2.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1212.616561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.616561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.152517 (E_RNA)
where:
Base-Base interactions energy: -881.113
where: short stacking energy: -356.004
Base-Backbone interact. energy: 0.510
local terms energy: -333.549245
where:
bonds (distance) C4'-P energy: -53.191
bonds (distance) P-C4' energy: -60.453
flat angles C4'-P-C4' energy: -78.676
flat angles P-C4'-P energy: -49.815
tors. eta vs tors. theta energy: -91.414
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1183.387932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.387932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.032317 (E_RNA)
where:
Base-Base interactions energy: -850.119
where: short stacking energy: -340.982
Base-Backbone interact. energy: -1.344
local terms energy: -334.569683
where:
bonds (distance) C4'-P energy: -50.967
bonds (distance) P-C4' energy: -59.989
flat angles C4'-P-C4' energy: -72.482
flat angles P-C4'-P energy: -49.694
tors. eta vs tors. theta energy: -101.438
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: 6, replica: 3
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -1128.617605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.617605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.924385 (E_RNA)
where:
Base-Base interactions energy: -808.948
where: short stacking energy: -322.316
Base-Backbone interact. energy: -0.146
local terms energy: -322.830033
where:
bonds (distance) C4'-P energy: -56.912
bonds (distance) P-C4' energy: -59.892
flat angles C4'-P-C4' energy: -67.895
flat angles P-C4'-P energy: -53.528
tors. eta vs tors. theta energy: -84.603
Dist. restrs. and SS energy: 3.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -1145.921964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.921964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.326564 (E_RNA)
where:
Base-Base interactions energy: -813.945
where: short stacking energy: -316.865
Base-Backbone interact. energy: 1.260
local terms energy: -334.640679
where:
bonds (distance) C4'-P energy: -56.128
bonds (distance) P-C4' energy: -57.953
flat angles C4'-P-C4' energy: -69.185
flat angles P-C4'-P energy: -57.764
tors. eta vs tors. theta energy: -93.610
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -1110.976650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.976650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.415755 (E_RNA)
where:
Base-Base interactions energy: -800.738
where: short stacking energy: -337.797
Base-Backbone interact. energy: -0.937
local terms energy: -311.740632
where:
bonds (distance) C4'-P energy: -44.391
bonds (distance) P-C4' energy: -51.300
flat angles C4'-P-C4' energy: -79.493
flat angles P-C4'-P energy: -39.282
tors. eta vs tors. theta energy: -97.275
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: 9, replica: 5
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -1075.486099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.486099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.048886 (E_RNA)
where:
Base-Base interactions energy: -788.218
where: short stacking energy: -310.439
Base-Backbone interact. energy: -1.946
local terms energy: -286.885129
where:
bonds (distance) C4'-P energy: -47.472
bonds (distance) P-C4' energy: -48.911
flat angles C4'-P-C4' energy: -64.673
flat angles P-C4'-P energy: -37.670
tors. eta vs tors. theta energy: -88.159
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: 10
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -926.730297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.730297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.473337 (E_RNA)
where:
Base-Base interactions energy: -677.198
where: short stacking energy: -278.556
Base-Backbone interact. energy: 7.855
local terms energy: -267.129534
where:
bonds (distance) C4'-P energy: -53.940
bonds (distance) P-C4' energy: -50.722
flat angles C4'-P-C4' energy: -69.287
flat angles P-C4'-P energy: -28.118
tors. eta vs tors. theta energy: -65.062
Dist. restrs. and SS energy: 9.743 (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: 7
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1282.230069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.230069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.584859 (E_RNA)
where:
Base-Base interactions energy: -910.119
where: short stacking energy: -369.627
Base-Backbone interact. energy: -1.190
local terms energy: -373.276115
where:
bonds (distance) C4'-P energy: -74.637
bonds (distance) P-C4' energy: -64.593
flat angles C4'-P-C4' energy: -77.930
flat angles P-C4'-P energy: -55.060
tors. eta vs tors. theta energy: -101.056
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1251.056636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.056636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.635917 (E_RNA)
where:
Base-Base interactions energy: -884.732
where: short stacking energy: -364.566
Base-Backbone interact. energy: -0.766
local terms energy: -367.137960
where:
bonds (distance) C4'-P energy: -59.793
bonds (distance) P-C4' energy: -66.842
flat angles C4'-P-C4' energy: -76.197
flat angles P-C4'-P energy: -53.814
tors. eta vs tors. theta energy: -110.493
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1210.520016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.520016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.173027 (E_RNA)
where:
Base-Base interactions energy: -858.162
where: short stacking energy: -365.168
Base-Backbone interact. energy: -1.466
local terms energy: -353.544328
where:
bonds (distance) C4'-P energy: -62.140
bonds (distance) P-C4' energy: -63.509
flat angles C4'-P-C4' energy: -73.322
flat angles P-C4'-P energy: -48.587
tors. eta vs tors. theta energy: -105.985
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1228.820358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.820358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.103118 (E_RNA)
where:
Base-Base interactions energy: -898.596
where: short stacking energy: -371.211
Base-Backbone interact. energy: -1.302
local terms energy: -331.204437
where:
bonds (distance) C4'-P energy: -56.245
bonds (distance) P-C4' energy: -58.003
flat angles C4'-P-C4' energy: -73.073
flat angles P-C4'-P energy: -48.113
tors. eta vs tors. theta energy: -95.769
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: 5, replica: 2
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -1163.047459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.047459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.128306 (E_RNA)
where:
Base-Base interactions energy: -825.088
where: short stacking energy: -337.147
Base-Backbone interact. energy: -0.458
local terms energy: -339.582047
where:
bonds (distance) C4'-P energy: -65.991
bonds (distance) P-C4' energy: -63.144
flat angles C4'-P-C4' energy: -71.138
flat angles P-C4'-P energy: -48.041
tors. eta vs tors. theta energy: -91.268
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: 3
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -1137.446828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.446828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.553981 (E_RNA)
where:
Base-Base interactions energy: -808.413
where: short stacking energy: -323.836
Base-Backbone interact. energy: 0.536
local terms energy: -331.676853
where:
bonds (distance) C4'-P energy: -53.996
bonds (distance) P-C4' energy: -61.802
flat angles C4'-P-C4' energy: -77.528
flat angles P-C4'-P energy: -44.694
tors. eta vs tors. theta energy: -93.656
Dist. restrs. and SS energy: 2.107 (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: 263
Temperature: 1.200000
Total energy: -1108.662800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.662800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.851816 (E_RNA)
where:
Base-Base interactions energy: -819.351
where: short stacking energy: -335.290
Base-Backbone interact. energy: 0.651
local terms energy: -293.151771
where:
bonds (distance) C4'-P energy: -50.033
bonds (distance) P-C4' energy: -47.827
flat angles C4'-P-C4' energy: -61.127
flat angles P-C4'-P energy: -40.782
tors. eta vs tors. theta energy: -93.383
Dist. restrs. and SS energy: 3.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -1109.941980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.941980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.075702 (E_RNA)
where:
Base-Base interactions energy: -794.779
where: short stacking energy: -324.195
Base-Backbone interact. energy: -1.057
local terms energy: -317.239463
where:
bonds (distance) C4'-P energy: -56.047
bonds (distance) P-C4' energy: -57.329
flat angles C4'-P-C4' energy: -59.202
flat angles P-C4'-P energy: -46.740
tors. eta vs tors. theta energy: -97.921
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: 9, replica: 8
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -1090.780899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.780899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.148384 (E_RNA)
where:
Base-Base interactions energy: -793.137
where: short stacking energy: -310.024
Base-Backbone interact. energy: -0.364
local terms energy: -299.647008
where:
bonds (distance) C4'-P energy: -48.289
bonds (distance) P-C4' energy: -61.291
flat angles C4'-P-C4' energy: -69.714
flat angles P-C4'-P energy: -30.132
tors. eta vs tors. theta energy: -90.221
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: 10, replica: 10
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -954.470206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.470206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.071975 (E_RNA)
where:
Base-Base interactions energy: -698.295
where: short stacking energy: -277.641
Base-Backbone interact. energy: 1.944
local terms energy: -264.721011
where:
bonds (distance) C4'-P energy: -49.502
bonds (distance) P-C4' energy: -50.043
flat angles C4'-P-C4' energy: -58.447
flat angles P-C4'-P energy: -34.133
tors. eta vs tors. theta energy: -72.597
Dist. restrs. and SS energy: 6.602 (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: 7
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1297.716199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.716199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.855503 (E_RNA)
where:
Base-Base interactions energy: -909.166
where: short stacking energy: -374.766
Base-Backbone interact. energy: -1.522
local terms energy: -389.166586
where:
bonds (distance) C4'-P energy: -67.415
bonds (distance) P-C4' energy: -76.152
flat angles C4'-P-C4' energy: -80.403
flat angles P-C4'-P energy: -56.073
tors. eta vs tors. theta energy: -109.124
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: 2, replica: 6
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1259.234045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.234045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.523678 (E_RNA)
where:
Base-Base interactions energy: -893.508
where: short stacking energy: -374.285
Base-Backbone interact. energy: 0.068
local terms energy: -367.084243
where:
bonds (distance) C4'-P energy: -52.906
bonds (distance) P-C4' energy: -75.484
flat angles C4'-P-C4' energy: -75.779
flat angles P-C4'-P energy: -55.064
tors. eta vs tors. theta energy: -107.851
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: 3, replica: 4
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1253.392030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.392030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.162115 (E_RNA)
where:
Base-Base interactions energy: -894.194
where: short stacking energy: -363.696
Base-Backbone interact. energy: -2.239
local terms energy: -358.729213
where:
bonds (distance) C4'-P energy: -63.066
bonds (distance) P-C4' energy: -64.260
flat angles C4'-P-C4' energy: -70.590
flat angles P-C4'-P energy: -53.675
tors. eta vs tors. theta energy: -107.137
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -1191.354805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.354805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.172492 (E_RNA)
where:
Base-Base interactions energy: -849.726
where: short stacking energy: -340.210
Base-Backbone interact. energy: -2.700
local terms energy: -340.746502
where:
bonds (distance) C4'-P energy: -61.246
bonds (distance) P-C4' energy: -59.221
flat angles C4'-P-C4' energy: -76.728
flat angles P-C4'-P energy: -50.780
tors. eta vs tors. theta energy: -92.772
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1190.567384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.567384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.397253 (E_RNA)
where:
Base-Base interactions energy: -865.009
where: short stacking energy: -340.234
Base-Backbone interact. energy: -1.046
local terms energy: -326.342879
where:
bonds (distance) C4'-P energy: -67.069
bonds (distance) P-C4' energy: -62.984
flat angles C4'-P-C4' energy: -63.445
flat angles P-C4'-P energy: -42.299
tors. eta vs tors. theta energy: -90.546
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -1138.618109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.618109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.737027 (E_RNA)
where:
Base-Base interactions energy: -820.530
where: short stacking energy: -332.561
Base-Backbone interact. energy: -3.321
local terms energy: -316.886002
where:
bonds (distance) C4'-P energy: -54.029
bonds (distance) P-C4' energy: -56.360
flat angles C4'-P-C4' energy: -68.463
flat angles P-C4'-P energy: -42.377
tors. eta vs tors. theta energy: -95.656
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: 7, replica: 1
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -1119.329525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.329525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.556706 (E_RNA)
where:
Base-Base interactions energy: -795.737
where: short stacking energy: -332.682
Base-Backbone interact. energy: -0.187
local terms energy: -325.633637
where:
bonds (distance) C4'-P energy: -53.681
bonds (distance) P-C4' energy: -52.046
flat angles C4'-P-C4' energy: -72.576
flat angles P-C4'-P energy: -53.763
tors. eta vs tors. theta energy: -93.568
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -1089.727080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.727080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.159969 (E_RNA)
where:
Base-Base interactions energy: -768.173
where: short stacking energy: -301.966
Base-Backbone interact. energy: -0.732
local terms energy: -323.254825
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -64.509
flat angles C4'-P-C4' energy: -65.297
flat angles P-C4'-P energy: -39.905
tors. eta vs tors. theta energy: -92.985
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: 9, replica: 8
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -1056.356035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.356035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.501826 (E_RNA)
where:
Base-Base interactions energy: -750.824
where: short stacking energy: -299.707
Base-Backbone interact. energy: -2.564
local terms energy: -306.114232
where:
bonds (distance) C4'-P energy: -56.570
bonds (distance) P-C4' energy: -48.726
flat angles C4'-P-C4' energy: -72.368
flat angles P-C4'-P energy: -34.208
tors. eta vs tors. theta energy: -94.242
Dist. restrs. and SS energy: 3.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -906.840970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.840970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.716058 (E_RNA)
where:
Base-Base interactions energy: -657.325
where: short stacking energy: -254.758
Base-Backbone interact. energy: 2.853
local terms energy: -260.243330
where:
bonds (distance) C4'-P energy: -46.048
bonds (distance) P-C4' energy: -46.671
flat angles C4'-P-C4' energy: -63.054
flat angles P-C4'-P energy: -38.567
tors. eta vs tors. theta energy: -65.904
Dist. restrs. and SS energy: 7.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1300.010203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.010203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.997752 (E_RNA)
where:
Base-Base interactions energy: -930.825
where: short stacking energy: -390.309
Base-Backbone interact. energy: -3.323
local terms energy: -367.849227
where:
bonds (distance) C4'-P energy: -67.709
bonds (distance) P-C4' energy: -68.675
flat angles C4'-P-C4' energy: -73.148
flat angles P-C4'-P energy: -48.072
tors. eta vs tors. theta energy: -110.245
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1274.579287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.579287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.804159 (E_RNA)
where:
Base-Base interactions energy: -890.728
where: short stacking energy: -376.303
Base-Backbone interact. energy: -2.006
local terms energy: -383.069536
where:
bonds (distance) C4'-P energy: -51.634
bonds (distance) P-C4' energy: -72.624
flat angles C4'-P-C4' energy: -79.034
flat angles P-C4'-P energy: -62.588
tors. eta vs tors. theta energy: -117.189
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1237.230889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.230889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.766133 (E_RNA)
where:
Base-Base interactions energy: -896.434
where: short stacking energy: -344.520
Base-Backbone interact. energy: -1.714
local terms energy: -341.618130
where:
bonds (distance) C4'-P energy: -53.443
bonds (distance) P-C4' energy: -60.262
flat angles C4'-P-C4' energy: -78.231
flat angles P-C4'-P energy: -44.854
tors. eta vs tors. theta energy: -104.828
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1235.924269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.924269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.064687 (E_RNA)
where:
Base-Base interactions energy: -887.726
where: short stacking energy: -359.751
Base-Backbone interact. energy: -0.756
local terms energy: -349.582204
where:
bonds (distance) C4'-P energy: -48.322
bonds (distance) P-C4' energy: -59.268
flat angles C4'-P-C4' energy: -76.998
flat angles P-C4'-P energy: -61.318
tors. eta vs tors. theta energy: -103.677
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: 5, replica: 3
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -1198.984103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.984103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.821165 (E_RNA)
where:
Base-Base interactions energy: -870.595
where: short stacking energy: -359.391
Base-Backbone interact. energy: -1.362
local terms energy: -329.863501
where:
bonds (distance) C4'-P energy: -56.510
bonds (distance) P-C4' energy: -63.403
flat angles C4'-P-C4' energy: -68.108
flat angles P-C4'-P energy: -43.810
tors. eta vs tors. theta energy: -98.033
Dist. restrs. and SS energy: 2.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -1137.607622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.607622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.188302 (E_RNA)
where:
Base-Base interactions energy: -814.638
where: short stacking energy: -327.793
Base-Backbone interact. energy: -0.280
local terms energy: -325.270737
where:
bonds (distance) C4'-P energy: -49.631
bonds (distance) P-C4' energy: -61.491
flat angles C4'-P-C4' energy: -67.709
flat angles P-C4'-P energy: -51.202
tors. eta vs tors. theta energy: -95.238
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: 7, replica: 1
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -1143.037906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.037906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.802118 (E_RNA)
where:
Base-Base interactions energy: -818.888
where: short stacking energy: -339.996
Base-Backbone interact. energy: -0.237
local terms energy: -326.677215
where:
bonds (distance) C4'-P energy: -59.943
bonds (distance) P-C4' energy: -51.349
flat angles C4'-P-C4' energy: -70.457
flat angles P-C4'-P energy: -50.577
tors. eta vs tors. theta energy: -94.351
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -1109.952626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.952626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.244528 (E_RNA)
where:
Base-Base interactions energy: -777.923
where: short stacking energy: -325.932
Base-Backbone interact. energy: -1.177
local terms energy: -333.144581
where:
bonds (distance) C4'-P energy: -58.941
bonds (distance) P-C4' energy: -64.792
flat angles C4'-P-C4' energy: -68.974
flat angles P-C4'-P energy: -47.473
tors. eta vs tors. theta energy: -92.964
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: 9, replica: 8
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -1061.851329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.851329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.906896 (E_RNA)
where:
Base-Base interactions energy: -760.108
where: short stacking energy: -299.652
Base-Backbone interact. energy: -1.080
local terms energy: -308.100515
where:
bonds (distance) C4'-P energy: -55.224
bonds (distance) P-C4' energy: -51.833
flat angles C4'-P-C4' energy: -69.238
flat angles P-C4'-P energy: -38.422
tors. eta vs tors. theta energy: -93.383
Dist. restrs. and SS energy: 5.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -904.646819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.646819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.013755 (E_RNA)
where:
Base-Base interactions energy: -643.872
where: short stacking energy: -253.434
Base-Backbone interact. energy: -1.957
local terms energy: -268.184755
where:
bonds (distance) C4'-P energy: -56.325
bonds (distance) P-C4' energy: -50.273
flat angles C4'-P-C4' energy: -63.573
flat angles P-C4'-P energy: -35.159
tors. eta vs tors. theta energy: -62.854
Dist. restrs. and SS energy: 9.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1315.048524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.048524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.596292 (E_RNA)
where:
Base-Base interactions energy: -929.809
where: short stacking energy: -376.787
Base-Backbone interact. energy: -1.979
local terms energy: -384.808300
where:
bonds (distance) C4'-P energy: -64.871
bonds (distance) P-C4' energy: -70.710
flat angles C4'-P-C4' energy: -75.023
flat angles P-C4'-P energy: -61.007
tors. eta vs tors. theta energy: -113.198
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: 2, replica: 6
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1287.277725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.277725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.652378 (E_RNA)
where:
Base-Base interactions energy: -912.167
where: short stacking energy: -380.718
Base-Backbone interact. energy: -2.483
local terms energy: -375.001806
where:
bonds (distance) C4'-P energy: -74.221
bonds (distance) P-C4' energy: -60.305
flat angles C4'-P-C4' energy: -77.725
flat angles P-C4'-P energy: -52.160
tors. eta vs tors. theta energy: -110.592
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: 3, replica: 4
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1244.562932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.562932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.706712 (E_RNA)
where:
Base-Base interactions energy: -896.264
where: short stacking energy: -354.127
Base-Backbone interact. energy: -1.504
local terms energy: -347.938539
where:
bonds (distance) C4'-P energy: -53.398
bonds (distance) P-C4' energy: -68.771
flat angles C4'-P-C4' energy: -67.680
flat angles P-C4'-P energy: -52.240
tors. eta vs tors. theta energy: -105.850
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1166.344381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.344381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.197299 (E_RNA)
where:
Base-Base interactions energy: -843.603
where: short stacking energy: -334.192
Base-Backbone interact. energy: 0.080
local terms energy: -324.674453
where:
bonds (distance) C4'-P energy: -46.645
bonds (distance) P-C4' energy: -63.236
flat angles C4'-P-C4' energy: -68.661
flat angles P-C4'-P energy: -51.426
tors. eta vs tors. theta energy: -94.707
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: 5, replica: 3
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -1216.987538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.987538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.660521 (E_RNA)
where:
Base-Base interactions energy: -862.945
where: short stacking energy: -339.164
Base-Backbone interact. energy: -0.635
local terms energy: -355.080537
where:
bonds (distance) C4'-P energy: -60.194
bonds (distance) P-C4' energy: -76.299
flat angles C4'-P-C4' energy: -71.301
flat angles P-C4'-P energy: -45.679
tors. eta vs tors. theta energy: -101.608
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -1143.279913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.279913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.895162 (E_RNA)
where:
Base-Base interactions energy: -842.006
where: short stacking energy: -340.200
Base-Backbone interact. energy: 0.161
local terms energy: -303.049646
where:
bonds (distance) C4'-P energy: -48.840
bonds (distance) P-C4' energy: -42.014
flat angles C4'-P-C4' energy: -71.703
flat angles P-C4'-P energy: -43.761
tors. eta vs tors. theta energy: -96.732
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: 7, replica: 5
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -1099.683061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.683061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.168104 (E_RNA)
where:
Base-Base interactions energy: -764.675
where: short stacking energy: -312.955
Base-Backbone interact. energy: -0.644
local terms energy: -340.848970
where:
bonds (distance) C4'-P energy: -59.961
bonds (distance) P-C4' energy: -60.880
flat angles C4'-P-C4' energy: -73.886
flat angles P-C4'-P energy: -49.941
tors. eta vs tors. theta energy: -96.181
Dist. restrs. and SS energy: 6.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -1119.446785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.446785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.730986 (E_RNA)
where:
Base-Base interactions energy: -803.149
where: short stacking energy: -326.684
Base-Backbone interact. energy: -0.231
local terms energy: -318.351539
where:
bonds (distance) C4'-P energy: -51.812
bonds (distance) P-C4' energy: -61.280
flat angles C4'-P-C4' energy: -71.560
flat angles P-C4'-P energy: -35.943
tors. eta vs tors. theta energy: -97.755
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: 9, replica: 8
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -1049.846199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.846199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.674268 (E_RNA)
where:
Base-Base interactions energy: -762.065
where: short stacking energy: -303.714
Base-Backbone interact. energy: -0.271
local terms energy: -291.338269
where:
bonds (distance) C4'-P energy: -47.797
bonds (distance) P-C4' energy: -64.816
flat angles C4'-P-C4' energy: -54.732
flat angles P-C4'-P energy: -43.055
tors. eta vs tors. theta energy: -80.938
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: 10, replica: 10
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -894.121643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.121643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.739159 (E_RNA)
where:
Base-Base interactions energy: -635.239
where: short stacking energy: -257.826
Base-Backbone interact. energy: 0.249
local terms energy: -270.228377
where:
bonds (distance) C4'-P energy: -54.872
bonds (distance) P-C4' energy: -52.522
flat angles C4'-P-C4' energy: -57.858
flat angles P-C4'-P energy: -42.079
tors. eta vs tors. theta energy: -62.898
Dist. restrs. and SS energy: 10.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1316.468865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.468865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.226752 (E_RNA)
where:
Base-Base interactions energy: -926.829
where: short stacking energy: -388.529
Base-Backbone interact. energy: -0.832
local terms energy: -390.565755
where:
bonds (distance) C4'-P energy: -72.035
bonds (distance) P-C4' energy: -68.992
flat angles C4'-P-C4' energy: -81.694
flat angles P-C4'-P energy: -53.795
tors. eta vs tors. theta energy: -114.050
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1266.108357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.108357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.246360 (E_RNA)
where:
Base-Base interactions energy: -907.004
where: short stacking energy: -370.455
Base-Backbone interact. energy: -1.134
local terms energy: -360.108501
where:
bonds (distance) C4'-P energy: -58.410
bonds (distance) P-C4' energy: -63.571
flat angles C4'-P-C4' energy: -82.258
flat angles P-C4'-P energy: -51.464
tors. eta vs tors. theta energy: -104.406
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1236.469239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.469239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.976052 (E_RNA)
where:
Base-Base interactions energy: -871.091
where: short stacking energy: -360.484
Base-Backbone interact. energy: 0.361
local terms energy: -368.245307
where:
bonds (distance) C4'-P energy: -61.218
bonds (distance) P-C4' energy: -74.134
flat angles C4'-P-C4' energy: -72.952
flat angles P-C4'-P energy: -55.216
tors. eta vs tors. theta energy: -104.726
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: 4, replica: 3
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -1240.215190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.215190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.388926 (E_RNA)
where:
Base-Base interactions energy: -886.531
where: short stacking energy: -359.465
Base-Backbone interact. energy: -2.562
local terms energy: -353.295353
where:
bonds (distance) C4'-P energy: -48.474
bonds (distance) P-C4' energy: -74.147
flat angles C4'-P-C4' energy: -73.517
flat angles P-C4'-P energy: -51.599
tors. eta vs tors. theta energy: -105.559
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1160.447671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.447671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.161186 (E_RNA)
where:
Base-Base interactions energy: -825.003
where: short stacking energy: -328.119
Base-Backbone interact. energy: -0.669
local terms energy: -336.488590
where:
bonds (distance) C4'-P energy: -62.611
bonds (distance) P-C4' energy: -66.781
flat angles C4'-P-C4' energy: -72.047
flat angles P-C4'-P energy: -43.978
tors. eta vs tors. theta energy: -91.071
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -1148.168485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.168485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.101137 (E_RNA)
where:
Base-Base interactions energy: -808.916
where: short stacking energy: -322.323
Base-Backbone interact. energy: -1.713
local terms energy: -340.471422
where:
bonds (distance) C4'-P energy: -56.386
bonds (distance) P-C4' energy: -65.321
flat angles C4'-P-C4' energy: -65.388
flat angles P-C4'-P energy: -56.489
tors. eta vs tors. theta energy: -96.888
Dist. restrs. and SS energy: 2.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -1079.649555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.649555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.263459 (E_RNA)
where:
Base-Base interactions energy: -773.745
where: short stacking energy: -295.285
Base-Backbone interact. energy: -0.230
local terms energy: -309.288617
where:
bonds (distance) C4'-P energy: -63.262
bonds (distance) P-C4' energy: -67.998
flat angles C4'-P-C4' energy: -63.858
flat angles P-C4'-P energy: -29.726
tors. eta vs tors. theta energy: -84.445
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: 8, replica: 1
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -1111.702554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.702554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.108489 (E_RNA)
where:
Base-Base interactions energy: -804.996
where: short stacking energy: -330.199
Base-Backbone interact. energy: -0.063
local terms energy: -309.049355
where:
bonds (distance) C4'-P energy: -51.031
bonds (distance) P-C4' energy: -56.651
flat angles C4'-P-C4' energy: -68.554
flat angles P-C4'-P energy: -41.006
tors. eta vs tors. theta energy: -91.807
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -1044.024910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.024910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.992199 (E_RNA)
where:
Base-Base interactions energy: -746.296
where: short stacking energy: -292.730
Base-Backbone interact. energy: -0.809
local terms energy: -299.887450
where:
bonds (distance) C4'-P energy: -55.249
bonds (distance) P-C4' energy: -76.109
flat angles C4'-P-C4' energy: -57.872
flat angles P-C4'-P energy: -31.113
tors. eta vs tors. theta energy: -79.545
Dist. restrs. and SS energy: 2.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -928.847047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.847047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.852725 (E_RNA)
where:
Base-Base interactions energy: -691.979
where: short stacking energy: -270.363
Base-Backbone interact. energy: -1.464
local terms energy: -246.409263
where:
bonds (distance) C4'-P energy: -37.848
bonds (distance) P-C4' energy: -36.047
flat angles C4'-P-C4' energy: -49.419
flat angles P-C4'-P energy: -43.976
tors. eta vs tors. theta energy: -79.119
Dist. restrs. and SS energy: 11.006 (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: 268
Temperature: 0.900000
Total energy: -1314.570709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.570709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.707592 (E_RNA)
where:
Base-Base interactions energy: -928.669
where: short stacking energy: -396.066
Base-Backbone interact. energy: -0.511
local terms energy: -387.528233
where:
bonds (distance) C4'-P energy: -70.284
bonds (distance) P-C4' energy: -65.434
flat angles C4'-P-C4' energy: -80.076
flat angles P-C4'-P energy: -59.052
tors. eta vs tors. theta energy: -112.682
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: 2, replica: 4
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1256.634679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.634679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.478994 (E_RNA)
where:
Base-Base interactions energy: -901.845
where: short stacking energy: -381.345
Base-Backbone interact. energy: -2.431
local terms energy: -354.202504
where:
bonds (distance) C4'-P energy: -55.326
bonds (distance) P-C4' energy: -61.451
flat angles C4'-P-C4' energy: -73.092
flat angles P-C4'-P energy: -57.995
tors. eta vs tors. theta energy: -106.338
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -1262.057521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.057521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.426450 (E_RNA)
where:
Base-Base interactions energy: -892.096
where: short stacking energy: -351.124
Base-Backbone interact. energy: -0.934
local terms energy: -370.396705
where:
bonds (distance) C4'-P energy: -68.108
bonds (distance) P-C4' energy: -65.549
flat angles C4'-P-C4' energy: -74.202
flat angles P-C4'-P energy: -57.353
tors. eta vs tors. theta energy: -105.185
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1200.322472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.322472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.327157 (E_RNA)
where:
Base-Base interactions energy: -832.430
where: short stacking energy: -338.568
Base-Backbone interact. energy: 0.362
local terms energy: -371.259147
where:
bonds (distance) C4'-P energy: -65.339
bonds (distance) P-C4' energy: -67.582
flat angles C4'-P-C4' energy: -77.899
flat angles P-C4'-P energy: -59.012
tors. eta vs tors. theta energy: -101.427
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -1164.606281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.606281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.963482 (E_RNA)
where:
Base-Base interactions energy: -829.779
where: short stacking energy: -336.454
Base-Backbone interact. energy: -1.303
local terms energy: -336.881453
where:
bonds (distance) C4'-P energy: -53.636
bonds (distance) P-C4' energy: -64.775
flat angles C4'-P-C4' energy: -74.496
flat angles P-C4'-P energy: -46.963
tors. eta vs tors. theta energy: -97.012
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: 6, replica: 2
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -1163.584806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.584806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.237760 (E_RNA)
where:
Base-Base interactions energy: -836.009
where: short stacking energy: -334.189
Base-Backbone interact. energy: -3.240
local terms energy: -325.989226
where:
bonds (distance) C4'-P energy: -57.527
bonds (distance) P-C4' energy: -60.606
flat angles C4'-P-C4' energy: -68.799
flat angles P-C4'-P energy: -44.613
tors. eta vs tors. theta energy: -94.445
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -1105.810077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.810077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.559864 (E_RNA)
where:
Base-Base interactions energy: -792.068
where: short stacking energy: -314.732
Base-Backbone interact. energy: -0.343
local terms energy: -317.148518
where:
bonds (distance) C4'-P energy: -55.315
bonds (distance) P-C4' energy: -52.830
flat angles C4'-P-C4' energy: -69.103
flat angles P-C4'-P energy: -55.422
tors. eta vs tors. theta energy: -84.478
Dist. restrs. and SS energy: 3.750 (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: 1
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -1085.270496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.270496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.510885 (E_RNA)
where:
Base-Base interactions energy: -770.552
where: short stacking energy: -323.139
Base-Backbone interact. energy: -1.000
local terms energy: -317.959738
where:
bonds (distance) C4'-P energy: -50.493
bonds (distance) P-C4' energy: -65.840
flat angles C4'-P-C4' energy: -66.262
flat angles P-C4'-P energy: -46.581
tors. eta vs tors. theta energy: -88.784
Dist. restrs. and SS energy: 4.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -1040.283691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.283691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.927439 (E_RNA)
where:
Base-Base interactions energy: -762.336
where: short stacking energy: -287.301
Base-Backbone interact. energy: 0.380
local terms energy: -280.970995
where:
bonds (distance) C4'-P energy: -58.280
bonds (distance) P-C4' energy: -41.950
flat angles C4'-P-C4' energy: -66.867
flat angles P-C4'-P energy: -31.466
tors. eta vs tors. theta energy: -82.408
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: 10, replica: 10
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -932.501997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.501997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.032154 (E_RNA)
where:
Base-Base interactions energy: -683.456
where: short stacking energy: -277.547
Base-Backbone interact. energy: -1.220
local terms energy: -259.355848
where:
bonds (distance) C4'-P energy: -36.774
bonds (distance) P-C4' energy: -54.890
flat angles C4'-P-C4' energy: -65.182
flat angles P-C4'-P energy: -32.658
tors. eta vs tors. theta energy: -69.851
Dist. restrs. and SS energy: 11.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1303.852700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.852700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.196283 (E_RNA)
where:
Base-Base interactions energy: -924.344
where: short stacking energy: -378.726
Base-Backbone interact. energy: -0.931
local terms energy: -380.921797
where:
bonds (distance) C4'-P energy: -66.855
bonds (distance) P-C4' energy: -62.403
flat angles C4'-P-C4' energy: -76.387
flat angles P-C4'-P energy: -60.332
tors. eta vs tors. theta energy: -114.945
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: 2, replica: 3
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1294.456309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.456309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.005854 (E_RNA)
where:
Base-Base interactions energy: -932.015
where: short stacking energy: -386.324
Base-Backbone interact. energy: -0.649
local terms energy: -364.341909
where:
bonds (distance) C4'-P energy: -65.127
bonds (distance) P-C4' energy: -71.183
flat angles C4'-P-C4' energy: -69.228
flat angles P-C4'-P energy: -49.592
tors. eta vs tors. theta energy: -109.212
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1216.181704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.181704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.938718 (E_RNA)
where:
Base-Base interactions energy: -873.683
where: short stacking energy: -361.541
Base-Backbone interact. energy: -0.508
local terms energy: -343.748020
where:
bonds (distance) C4'-P energy: -57.713
bonds (distance) P-C4' energy: -64.036
flat angles C4'-P-C4' energy: -71.255
flat angles P-C4'-P energy: -49.418
tors. eta vs tors. theta energy: -101.327
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -1184.130046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.130046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.717869 (E_RNA)
where:
Base-Base interactions energy: -849.595
where: short stacking energy: -346.018
Base-Backbone interact. energy: -0.407
local terms energy: -336.716137
where:
bonds (distance) C4'-P energy: -64.530
bonds (distance) P-C4' energy: -58.405
flat angles C4'-P-C4' energy: -63.783
flat angles P-C4'-P energy: -52.960
tors. eta vs tors. theta energy: -97.038
Dist. restrs. and SS energy: 2.588 (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: 269
Temperature: 1.100000
Total energy: -1174.704948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.704948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.231024 (E_RNA)
where:
Base-Base interactions energy: -827.193
where: short stacking energy: -329.388
Base-Backbone interact. energy: -0.536
local terms energy: -348.501256
where:
bonds (distance) C4'-P energy: -62.930
bonds (distance) P-C4' energy: -59.600
flat angles C4'-P-C4' energy: -73.850
flat angles P-C4'-P energy: -53.244
tors. eta vs tors. theta energy: -98.878
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: 6, replica: 2
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -1144.786143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.786143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.901684 (E_RNA)
where:
Base-Base interactions energy: -815.895
where: short stacking energy: -336.388
Base-Backbone interact. energy: -1.686
local terms energy: -329.320411
where:
bonds (distance) C4'-P energy: -56.608
bonds (distance) P-C4' energy: -68.259
flat angles C4'-P-C4' energy: -71.443
flat angles P-C4'-P energy: -40.594
tors. eta vs tors. theta energy: -92.416
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -1116.002428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.002428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.347419 (E_RNA)
where:
Base-Base interactions energy: -785.927
where: short stacking energy: -326.585
Base-Backbone interact. energy: 0.188
local terms energy: -334.280107
where:
bonds (distance) C4'-P energy: -62.369
bonds (distance) P-C4' energy: -48.861
flat angles C4'-P-C4' energy: -69.838
flat angles P-C4'-P energy: -51.709
tors. eta vs tors. theta energy: -101.503
Dist. restrs. and SS energy: 3.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -1070.972033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.972033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.063386 (E_RNA)
where:
Base-Base interactions energy: -785.880
where: short stacking energy: -300.767
Base-Backbone interact. energy: 2.520
local terms energy: -290.703949
where:
bonds (distance) C4'-P energy: -49.708
bonds (distance) P-C4' energy: -53.823
flat angles C4'-P-C4' energy: -61.435
flat angles P-C4'-P energy: -41.548
tors. eta vs tors. theta energy: -84.191
Dist. restrs. and SS energy: 3.091 (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: 1
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -1087.619245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.619245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.992559 (E_RNA)
where:
Base-Base interactions energy: -784.349
where: short stacking energy: -302.426
Base-Backbone interact. energy: -0.545
local terms energy: -306.098160
where:
bonds (distance) C4'-P energy: -58.888
bonds (distance) P-C4' energy: -54.349
flat angles C4'-P-C4' energy: -62.667
flat angles P-C4'-P energy: -42.839
tors. eta vs tors. theta energy: -87.356
Dist. restrs. and SS energy: 3.373 (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: 10
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -976.980797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.980797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.988929 (E_RNA)
where:
Base-Base interactions energy: -699.394
where: short stacking energy: -269.972
Base-Backbone interact. energy: 2.135
local terms energy: -285.730328
where:
bonds (distance) C4'-P energy: -49.389
bonds (distance) P-C4' energy: -56.072
flat angles C4'-P-C4' energy: -60.493
flat angles P-C4'-P energy: -48.670
tors. eta vs tors. theta energy: -71.107
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1304.954501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.954501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.914180 (E_RNA)
where:
Base-Base interactions energy: -936.750
where: short stacking energy: -384.602
Base-Backbone interact. energy: -0.312
local terms energy: -369.851748
where:
bonds (distance) C4'-P energy: -65.240
bonds (distance) P-C4' energy: -73.365
flat angles C4'-P-C4' energy: -72.928
flat angles P-C4'-P energy: -53.306
tors. eta vs tors. theta energy: -105.012
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: 2, replica: 7
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1288.924680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.924680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.531466 (E_RNA)
where:
Base-Base interactions energy: -917.387
where: short stacking energy: -384.980
Base-Backbone interact. energy: -1.141
local terms energy: -372.003540
where:
bonds (distance) C4'-P energy: -69.398
bonds (distance) P-C4' energy: -56.157
flat angles C4'-P-C4' energy: -72.907
flat angles P-C4'-P energy: -58.718
tors. eta vs tors. theta energy: -114.823
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1214.945688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.945688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.419920 (E_RNA)
where:
Base-Base interactions energy: -863.440
where: short stacking energy: -357.152
Base-Backbone interact. energy: 0.954
local terms energy: -358.933955
where:
bonds (distance) C4'-P energy: -66.978
bonds (distance) P-C4' energy: -65.354
flat angles C4'-P-C4' energy: -74.730
flat angles P-C4'-P energy: -46.089
tors. eta vs tors. theta energy: -105.783
Dist. restrs. and SS energy: 6.474 (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: 4
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1203.324516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.324516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.248484 (E_RNA)
where:
Base-Base interactions energy: -860.413
where: short stacking energy: -365.479
Base-Backbone interact. energy: 1.547
local terms energy: -346.381735
where:
bonds (distance) C4'-P energy: -68.016
bonds (distance) P-C4' energy: -63.368
flat angles C4'-P-C4' energy: -67.160
flat angles P-C4'-P energy: -48.208
tors. eta vs tors. theta energy: -99.631
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -1192.465734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.465734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.880874 (E_RNA)
where:
Base-Base interactions energy: -844.757
where: short stacking energy: -354.460
Base-Backbone interact. energy: -1.767
local terms energy: -348.356883
where:
bonds (distance) C4'-P energy: -58.742
bonds (distance) P-C4' energy: -69.322
flat angles C4'-P-C4' energy: -73.573
flat angles P-C4'-P energy: -40.459
tors. eta vs tors. theta energy: -106.261
Dist. restrs. and SS energy: 2.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -1149.179713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.179713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.187104 (E_RNA)
where:
Base-Base interactions energy: -841.413
where: short stacking energy: -337.609
Base-Backbone interact. energy: -1.419
local terms energy: -308.354627
where:
bonds (distance) C4'-P energy: -44.952
bonds (distance) P-C4' energy: -55.697
flat angles C4'-P-C4' energy: -61.760
flat angles P-C4'-P energy: -42.433
tors. eta vs tors. theta energy: -103.513
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: 7, replica: 5
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -1153.393457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.393457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.566782 (E_RNA)
where:
Base-Base interactions energy: -839.323
where: short stacking energy: -347.399
Base-Backbone interact. energy: -0.322
local terms energy: -316.003852
where:
bonds (distance) C4'-P energy: -44.438
bonds (distance) P-C4' energy: -54.929
flat angles C4'-P-C4' energy: -65.132
flat angles P-C4'-P energy: -48.601
tors. eta vs tors. theta energy: -102.904
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -1071.555597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.555597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.412604 (E_RNA)
where:
Base-Base interactions energy: -767.832
where: short stacking energy: -312.153
Base-Backbone interact. energy: -1.396
local terms energy: -303.184310
where:
bonds (distance) C4'-P energy: -57.990
bonds (distance) P-C4' energy: -51.012
flat angles C4'-P-C4' energy: -56.656
flat angles P-C4'-P energy: -42.762
tors. eta vs tors. theta energy: -94.765
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: 9, replica: 1
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -1089.107654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.107654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.838265 (E_RNA)
where:
Base-Base interactions energy: -787.849
where: short stacking energy: -316.706
Base-Backbone interact. energy: 0.322
local terms energy: -302.310382
where:
bonds (distance) C4'-P energy: -48.781
bonds (distance) P-C4' energy: -47.834
flat angles C4'-P-C4' energy: -72.622
flat angles P-C4'-P energy: -43.391
tors. eta vs tors. theta energy: -89.682
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: 10, replica: 10
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -967.238731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.238731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.538176 (E_RNA)
where:
Base-Base interactions energy: -710.765
where: short stacking energy: -255.531
Base-Backbone interact. energy: 0.841
local terms energy: -263.615137
where:
bonds (distance) C4'-P energy: -39.851
bonds (distance) P-C4' energy: -58.015
flat angles C4'-P-C4' energy: -54.135
flat angles P-C4'-P energy: -42.883
tors. eta vs tors. theta energy: -68.731
Dist. restrs. and SS energy: 6.299 (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: 3
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1309.475201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.475201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.346013 (E_RNA)
where:
Base-Base interactions energy: -939.929
where: short stacking energy: -369.041
Base-Backbone interact. energy: -0.901
local terms energy: -370.516641
where:
bonds (distance) C4'-P energy: -64.031
bonds (distance) P-C4' energy: -77.434
flat angles C4'-P-C4' energy: -78.001
flat angles P-C4'-P energy: -47.276
tors. eta vs tors. theta energy: -103.774
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1283.378809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.378809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.210898 (E_RNA)
where:
Base-Base interactions energy: -905.349
where: short stacking energy: -382.747
Base-Backbone interact. energy: -2.128
local terms energy: -377.733769
where:
bonds (distance) C4'-P energy: -60.414
bonds (distance) P-C4' energy: -66.807
flat angles C4'-P-C4' energy: -76.509
flat angles P-C4'-P energy: -59.528
tors. eta vs tors. theta energy: -114.476
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -1224.107127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.107127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.784569 (E_RNA)
where:
Base-Base interactions energy: -874.140
where: short stacking energy: -358.699
Base-Backbone interact. energy: -0.172
local terms energy: -351.472754
where:
bonds (distance) C4'-P energy: -63.846
bonds (distance) P-C4' energy: -50.497
flat angles C4'-P-C4' energy: -71.805
flat angles P-C4'-P energy: -59.582
tors. eta vs tors. theta energy: -105.742
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: 4, replica: 4
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1193.972281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.972281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.254612 (E_RNA)
where:
Base-Base interactions energy: -866.060
where: short stacking energy: -349.393
Base-Backbone interact. energy: -0.906
local terms energy: -329.288545
where:
bonds (distance) C4'-P energy: -56.667
bonds (distance) P-C4' energy: -54.449
flat angles C4'-P-C4' energy: -74.778
flat angles P-C4'-P energy: -46.060
tors. eta vs tors. theta energy: -97.336
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: 5, replica: 6
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1166.206702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.206702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.190165 (E_RNA)
where:
Base-Base interactions energy: -818.406
where: short stacking energy: -334.276
Base-Backbone interact. energy: -1.133
local terms energy: -348.651854
where:
bonds (distance) C4'-P energy: -64.339
bonds (distance) P-C4' energy: -64.864
flat angles C4'-P-C4' energy: -69.949
flat angles P-C4'-P energy: -47.711
tors. eta vs tors. theta energy: -101.789
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -1160.629296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.629296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.229297 (E_RNA)
where:
Base-Base interactions energy: -828.241
where: short stacking energy: -317.821
Base-Backbone interact. energy: -1.266
local terms energy: -333.722597
where:
bonds (distance) C4'-P energy: -56.625
bonds (distance) P-C4' energy: -63.014
flat angles C4'-P-C4' energy: -75.404
flat angles P-C4'-P energy: -49.706
tors. eta vs tors. theta energy: -88.973
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: 7, replica: 2
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -1126.159746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.159746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.649535 (E_RNA)
where:
Base-Base interactions energy: -807.717
where: short stacking energy: -328.497
Base-Backbone interact. energy: -2.045
local terms energy: -317.888031
where:
bonds (distance) C4'-P energy: -57.035
bonds (distance) P-C4' energy: -60.285
flat angles C4'-P-C4' energy: -63.064
flat angles P-C4'-P energy: -45.121
tors. eta vs tors. theta energy: -92.382
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -1090.689473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.689473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.436418 (E_RNA)
where:
Base-Base interactions energy: -791.099
where: short stacking energy: -319.731
Base-Backbone interact. energy: -0.970
local terms energy: -300.367791
where:
bonds (distance) C4'-P energy: -43.241
bonds (distance) P-C4' energy: -61.559
flat angles C4'-P-C4' energy: -56.967
flat angles P-C4'-P energy: -41.318
tors. eta vs tors. theta energy: -97.284
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: 8
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -1088.692161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.692161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.082180 (E_RNA)
where:
Base-Base interactions energy: -785.795
where: short stacking energy: -301.842
Base-Backbone interact. energy: -0.767
local terms energy: -304.519806
where:
bonds (distance) C4'-P energy: -56.836
bonds (distance) P-C4' energy: -64.772
flat angles C4'-P-C4' energy: -65.583
flat angles P-C4'-P energy: -32.648
tors. eta vs tors. theta energy: -84.681
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -927.193659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.193659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.318926 (E_RNA)
where:
Base-Base interactions energy: -673.233
where: short stacking energy: -266.207
Base-Backbone interact. energy: -0.157
local terms energy: -261.928950
where:
bonds (distance) C4'-P energy: -50.686
bonds (distance) P-C4' energy: -47.703
flat angles C4'-P-C4' energy: -57.369
flat angles P-C4'-P energy: -31.070
tors. eta vs tors. theta energy: -75.102
Dist. restrs. and SS energy: 8.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1298.874491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.874491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.747393 (E_RNA)
where:
Base-Base interactions energy: -918.773
where: short stacking energy: -386.577
Base-Backbone interact. energy: -3.463
local terms energy: -377.511796
where:
bonds (distance) C4'-P energy: -66.108
bonds (distance) P-C4' energy: -70.262
flat angles C4'-P-C4' energy: -77.949
flat angles P-C4'-P energy: -51.136
tors. eta vs tors. theta energy: -112.056
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1294.986319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.986319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.746727 (E_RNA)
where:
Base-Base interactions energy: -928.966
where: short stacking energy: -372.882
Base-Backbone interact. energy: -1.309
local terms energy: -367.471599
where:
bonds (distance) C4'-P energy: -55.691
bonds (distance) P-C4' energy: -67.576
flat angles C4'-P-C4' energy: -81.952
flat angles P-C4'-P energy: -54.260
tors. eta vs tors. theta energy: -107.992
Dist. restrs. and SS energy: 2.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1214.227492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.227492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.954369 (E_RNA)
where:
Base-Base interactions energy: -868.412
where: short stacking energy: -357.523
Base-Backbone interact. energy: -1.210
local terms energy: -346.332536
where:
bonds (distance) C4'-P energy: -53.934
bonds (distance) P-C4' energy: -59.067
flat angles C4'-P-C4' energy: -73.875
flat angles P-C4'-P energy: -56.045
tors. eta vs tors. theta energy: -103.411
Dist. restrs. and SS energy: 1.727 (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: 4
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1181.155483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.155483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.055430 (E_RNA)
where:
Base-Base interactions energy: -845.366
where: short stacking energy: -349.201
Base-Backbone interact. energy: -0.955
local terms energy: -336.734017
where:
bonds (distance) C4'-P energy: -57.305
bonds (distance) P-C4' energy: -63.945
flat angles C4'-P-C4' energy: -66.539
flat angles P-C4'-P energy: -48.683
tors. eta vs tors. theta energy: -100.262
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -1167.245543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.245543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.630605 (E_RNA)
where:
Base-Base interactions energy: -831.117
where: short stacking energy: -339.488
Base-Backbone interact. energy: -0.729
local terms energy: -338.580826
where:
bonds (distance) C4'-P energy: -62.025
bonds (distance) P-C4' energy: -70.059
flat angles C4'-P-C4' energy: -69.512
flat angles P-C4'-P energy: -41.474
tors. eta vs tors. theta energy: -95.511
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -1164.964944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.964944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.691421 (E_RNA)
where:
Base-Base interactions energy: -810.995
where: short stacking energy: -346.683
Base-Backbone interact. energy: -2.011
local terms energy: -353.685525
where:
bonds (distance) C4'-P energy: -73.312
bonds (distance) P-C4' energy: -56.215
flat angles C4'-P-C4' energy: -71.870
flat angles P-C4'-P energy: -53.325
tors. eta vs tors. theta energy: -98.963
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -1119.795882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.795882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.461163 (E_RNA)
where:
Base-Base interactions energy: -804.253
where: short stacking energy: -331.939
Base-Backbone interact. energy: -1.027
local terms energy: -319.180754
where:
bonds (distance) C4'-P energy: -51.205
bonds (distance) P-C4' energy: -56.957
flat angles C4'-P-C4' energy: -67.867
flat angles P-C4'-P energy: -48.667
tors. eta vs tors. theta energy: -94.485
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -1064.631964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.631964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.015216 (E_RNA)
where:
Base-Base interactions energy: -763.070
where: short stacking energy: -307.595
Base-Backbone interact. energy: 2.539
local terms energy: -306.484602
where:
bonds (distance) C4'-P energy: -54.214
bonds (distance) P-C4' energy: -56.639
flat angles C4'-P-C4' energy: -62.957
flat angles P-C4'-P energy: -47.018
tors. eta vs tors. theta energy: -85.656
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -1090.067014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.067014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.486502 (E_RNA)
where:
Base-Base interactions energy: -753.699
where: short stacking energy: -293.676
Base-Backbone interact. energy: -0.402
local terms energy: -339.385062
where:
bonds (distance) C4'-P energy: -63.789
bonds (distance) P-C4' energy: -63.959
flat angles C4'-P-C4' energy: -70.811
flat angles P-C4'-P energy: -48.149
tors. eta vs tors. theta energy: -92.677
Dist. restrs. and SS energy: 3.419 (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: 272
Temperature: 1.350000
Total energy: -926.490037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.490037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.057662 (E_RNA)
where:
Base-Base interactions energy: -669.872
where: short stacking energy: -269.706
Base-Backbone interact. energy: 0.258
local terms energy: -269.443230
where:
bonds (distance) C4'-P energy: -41.115
bonds (distance) P-C4' energy: -54.853
flat angles C4'-P-C4' energy: -55.211
flat angles P-C4'-P energy: -45.010
tors. eta vs tors. theta energy: -73.254
Dist. restrs. and SS energy: 12.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1301.191529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.191529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.667710 (E_RNA)
where:
Base-Base interactions energy: -920.268
where: short stacking energy: -367.764
Base-Backbone interact. energy: -1.130
local terms energy: -381.269591
where:
bonds (distance) C4'-P energy: -61.756
bonds (distance) P-C4' energy: -71.028
flat angles C4'-P-C4' energy: -83.796
flat angles P-C4'-P energy: -56.657
tors. eta vs tors. theta energy: -108.033
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: 2, replica: 3
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1276.019861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.019861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.483406 (E_RNA)
where:
Base-Base interactions energy: -924.132
where: short stacking energy: -368.173
Base-Backbone interact. energy: 0.355
local terms energy: -352.707069
where:
bonds (distance) C4'-P energy: -55.842
bonds (distance) P-C4' energy: -65.052
flat angles C4'-P-C4' energy: -80.144
flat angles P-C4'-P energy: -49.230
tors. eta vs tors. theta energy: -102.439
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1217.094193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.094193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.191497 (E_RNA)
where:
Base-Base interactions energy: -869.242
where: short stacking energy: -359.040
Base-Backbone interact. energy: -1.399
local terms energy: -348.550633
where:
bonds (distance) C4'-P energy: -51.239
bonds (distance) P-C4' energy: -61.154
flat angles C4'-P-C4' energy: -71.826
flat angles P-C4'-P energy: -60.688
tors. eta vs tors. theta energy: -103.643
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -1198.832241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.832241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.669939 (E_RNA)
where:
Base-Base interactions energy: -848.735
where: short stacking energy: -360.885
Base-Backbone interact. energy: 0.807
local terms energy: -351.742246
where:
bonds (distance) C4'-P energy: -61.421
bonds (distance) P-C4' energy: -57.607
flat angles C4'-P-C4' energy: -73.091
flat angles P-C4'-P energy: -51.606
tors. eta vs tors. theta energy: -108.017
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: 5, replica: 6
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1175.449293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.449293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.249777 (E_RNA)
where:
Base-Base interactions energy: -826.116
where: short stacking energy: -340.461
Base-Backbone interact. energy: -1.219
local terms energy: -353.109038
where:
bonds (distance) C4'-P energy: -57.878
bonds (distance) P-C4' energy: -70.582
flat angles C4'-P-C4' energy: -68.109
flat angles P-C4'-P energy: -58.301
tors. eta vs tors. theta energy: -98.239
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -1158.039693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.039693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.903757 (E_RNA)
where:
Base-Base interactions energy: -825.764
where: short stacking energy: -330.390
Base-Backbone interact. energy: -1.142
local terms energy: -332.998004
where:
bonds (distance) C4'-P energy: -61.768
bonds (distance) P-C4' energy: -57.736
flat angles C4'-P-C4' energy: -67.349
flat angles P-C4'-P energy: -49.960
tors. eta vs tors. theta energy: -96.185
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -1135.839637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.839637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.152533 (E_RNA)
where:
Base-Base interactions energy: -812.174
where: short stacking energy: -323.647
Base-Backbone interact. energy: -1.174
local terms energy: -324.804076
where:
bonds (distance) C4'-P energy: -55.347
bonds (distance) P-C4' energy: -55.089
flat angles C4'-P-C4' energy: -71.655
flat angles P-C4'-P energy: -45.777
tors. eta vs tors. theta energy: -96.936
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -1084.048793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.048793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.566193 (E_RNA)
where:
Base-Base interactions energy: -805.574
where: short stacking energy: -315.916
Base-Backbone interact. energy: -0.116
local terms energy: -280.875949
where:
bonds (distance) C4'-P energy: -32.992
bonds (distance) P-C4' energy: -61.616
flat angles C4'-P-C4' energy: -58.588
flat angles P-C4'-P energy: -38.964
tors. eta vs tors. theta energy: -88.716
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: 9, replica: 1
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -1064.089502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.089502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.605194 (E_RNA)
where:
Base-Base interactions energy: -764.221
where: short stacking energy: -307.982
Base-Backbone interact. energy: 0.373
local terms energy: -304.757121
where:
bonds (distance) C4'-P energy: -48.918
bonds (distance) P-C4' energy: -49.900
flat angles C4'-P-C4' energy: -74.507
flat angles P-C4'-P energy: -39.889
tors. eta vs tors. theta energy: -91.543
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: 10
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -964.770799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.770799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.787720 (E_RNA)
where:
Base-Base interactions energy: -693.175
where: short stacking energy: -273.260
Base-Backbone interact. energy: -0.986
local terms energy: -279.626738
where:
bonds (distance) C4'-P energy: -48.467
bonds (distance) P-C4' energy: -58.008
flat angles C4'-P-C4' energy: -60.113
flat angles P-C4'-P energy: -35.766
tors. eta vs tors. theta energy: -77.274
Dist. restrs. and SS energy: 9.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1305.994530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.994530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.548340 (E_RNA)
where:
Base-Base interactions energy: -928.622
where: short stacking energy: -380.061
Base-Backbone interact. energy: -0.152
local terms energy: -378.962229
where:
bonds (distance) C4'-P energy: -64.387
bonds (distance) P-C4' energy: -63.292
flat angles C4'-P-C4' energy: -78.677
flat angles P-C4'-P energy: -57.634
tors. eta vs tors. theta energy: -114.973
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1294.187766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.187766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.426039 (E_RNA)
where:
Base-Base interactions energy: -906.635
where: short stacking energy: -362.046
Base-Backbone interact. energy: 0.477
local terms energy: -390.267823
where:
bonds (distance) C4'-P energy: -73.737
bonds (distance) P-C4' energy: -76.149
flat angles C4'-P-C4' energy: -79.656
flat angles P-C4'-P energy: -51.545
tors. eta vs tors. theta energy: -109.181
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: 3, replica: 9
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1218.698183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.698183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.194902 (E_RNA)
where:
Base-Base interactions energy: -891.443
where: short stacking energy: -367.180
Base-Backbone interact. energy: -1.368
local terms energy: -328.384220
where:
bonds (distance) C4'-P energy: -54.428
bonds (distance) P-C4' energy: -59.923
flat angles C4'-P-C4' energy: -70.739
flat angles P-C4'-P energy: -52.527
tors. eta vs tors. theta energy: -90.768
Dist. restrs. and SS energy: 2.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1179.835839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.835839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.988427 (E_RNA)
where:
Base-Base interactions energy: -830.488
where: short stacking energy: -333.739
Base-Backbone interact. energy: -2.206
local terms energy: -349.294079
where:
bonds (distance) C4'-P energy: -61.647
bonds (distance) P-C4' energy: -66.265
flat angles C4'-P-C4' energy: -77.305
flat angles P-C4'-P energy: -48.824
tors. eta vs tors. theta energy: -95.253
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1178.633401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.633401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.699328 (E_RNA)
where:
Base-Base interactions energy: -828.703
where: short stacking energy: -333.948
Base-Backbone interact. energy: -0.927
local terms energy: -351.069074
where:
bonds (distance) C4'-P energy: -58.504
bonds (distance) P-C4' energy: -69.146
flat angles C4'-P-C4' energy: -71.222
flat angles P-C4'-P energy: -53.766
tors. eta vs tors. theta energy: -98.431
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -1144.717364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.717364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.177797 (E_RNA)
where:
Base-Base interactions energy: -806.140
where: short stacking energy: -334.942
Base-Backbone interact. energy: 0.301
local terms energy: -341.564300
where:
bonds (distance) C4'-P energy: -66.935
bonds (distance) P-C4' energy: -55.539
flat angles C4'-P-C4' energy: -76.478
flat angles P-C4'-P energy: -44.712
tors. eta vs tors. theta energy: -97.899
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -1118.482315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.482315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.356541 (E_RNA)
where:
Base-Base interactions energy: -793.969
where: short stacking energy: -324.403
Base-Backbone interact. energy: 5.163
local terms energy: -331.549961
where:
bonds (distance) C4'-P energy: -66.684
bonds (distance) P-C4' energy: -58.027
flat angles C4'-P-C4' energy: -65.673
flat angles P-C4'-P energy: -46.732
tors. eta vs tors. theta energy: -94.433
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -1112.564096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.564096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.627508 (E_RNA)
where:
Base-Base interactions energy: -790.427
where: short stacking energy: -328.248
Base-Backbone interact. energy: -1.272
local terms energy: -323.928259
where:
bonds (distance) C4'-P energy: -52.663
bonds (distance) P-C4' energy: -55.332
flat angles C4'-P-C4' energy: -68.704
flat angles P-C4'-P energy: -56.404
tors. eta vs tors. theta energy: -90.826
Dist. restrs. and SS energy: 3.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -1073.221899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.221899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.056785 (E_RNA)
where:
Base-Base interactions energy: -759.529
where: short stacking energy: -298.990
Base-Backbone interact. energy: 0.070
local terms energy: -318.597261
where:
bonds (distance) C4'-P energy: -56.554
bonds (distance) P-C4' energy: -59.327
flat angles C4'-P-C4' energy: -74.072
flat angles P-C4'-P energy: -47.861
tors. eta vs tors. theta energy: -80.784
Dist. restrs. and SS energy: 4.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -950.970995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.970995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.996725 (E_RNA)
where:
Base-Base interactions energy: -711.214
where: short stacking energy: -282.640
Base-Backbone interact. energy: -1.041
local terms energy: -245.742248
where:
bonds (distance) C4'-P energy: -26.837
bonds (distance) P-C4' energy: -50.247
flat angles C4'-P-C4' energy: -56.772
flat angles P-C4'-P energy: -35.416
tors. eta vs tors. theta energy: -76.469
Dist. restrs. and SS energy: 7.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1313.155333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.155333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.403396 (E_RNA)
where:
Base-Base interactions energy: -927.952
where: short stacking energy: -382.312
Base-Backbone interact. energy: -1.591
local terms energy: -385.860837
where:
bonds (distance) C4'-P energy: -63.377
bonds (distance) P-C4' energy: -78.777
flat angles C4'-P-C4' energy: -78.597
flat angles P-C4'-P energy: -54.093
tors. eta vs tors. theta energy: -111.016
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1287.195471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.195471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.337063 (E_RNA)
where:
Base-Base interactions energy: -901.892
where: short stacking energy: -367.259
Base-Backbone interact. energy: -2.070
local terms energy: -385.374549
where:
bonds (distance) C4'-P energy: -72.387
bonds (distance) P-C4' energy: -67.337
flat angles C4'-P-C4' energy: -83.520
flat angles P-C4'-P energy: -55.971
tors. eta vs tors. theta energy: -106.160
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1191.654298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.654298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.527990 (E_RNA)
where:
Base-Base interactions energy: -850.626
where: short stacking energy: -338.291
Base-Backbone interact. energy: -0.613
local terms energy: -342.288999
where:
bonds (distance) C4'-P energy: -61.195
bonds (distance) P-C4' energy: -67.056
flat angles C4'-P-C4' energy: -71.765
flat angles P-C4'-P energy: -44.510
tors. eta vs tors. theta energy: -97.763
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -1198.304391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.304391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.970408 (E_RNA)
where:
Base-Base interactions energy: -849.947
where: short stacking energy: -342.337
Base-Backbone interact. energy: -0.789
local terms energy: -349.234882
where:
bonds (distance) C4'-P energy: -50.632
bonds (distance) P-C4' energy: -78.390
flat angles C4'-P-C4' energy: -76.528
flat angles P-C4'-P energy: -46.711
tors. eta vs tors. theta energy: -96.974
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1176.265294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.265294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.555661 (E_RNA)
where:
Base-Base interactions energy: -836.304
where: short stacking energy: -342.641
Base-Backbone interact. energy: 0.615
local terms energy: -343.866752
where:
bonds (distance) C4'-P energy: -62.729
bonds (distance) P-C4' energy: -63.075
flat angles C4'-P-C4' energy: -70.477
flat angles P-C4'-P energy: -44.950
tors. eta vs tors. theta energy: -102.637
Dist. restrs. and SS energy: 3.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -1136.509784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.509784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.896826 (E_RNA)
where:
Base-Base interactions energy: -794.776
where: short stacking energy: -327.420
Base-Backbone interact. energy: -1.504
local terms energy: -342.616728
where:
bonds (distance) C4'-P energy: -61.022
bonds (distance) P-C4' energy: -64.455
flat angles C4'-P-C4' energy: -71.145
flat angles P-C4'-P energy: -51.954
tors. eta vs tors. theta energy: -94.040
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -1107.348573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.348573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.237773 (E_RNA)
where:
Base-Base interactions energy: -783.357
where: short stacking energy: -317.945
Base-Backbone interact. energy: 1.061
local terms energy: -328.941606
where:
bonds (distance) C4'-P energy: -57.293
bonds (distance) P-C4' energy: -62.996
flat angles C4'-P-C4' energy: -71.784
flat angles P-C4'-P energy: -51.603
tors. eta vs tors. theta energy: -85.266
Dist. restrs. and SS energy: 3.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -1084.339225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.339225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.978625 (E_RNA)
where:
Base-Base interactions energy: -765.049
where: short stacking energy: -313.547
Base-Backbone interact. energy: 1.774
local terms energy: -326.703620
where:
bonds (distance) C4'-P energy: -66.443
bonds (distance) P-C4' energy: -59.299
flat angles C4'-P-C4' energy: -72.539
flat angles P-C4'-P energy: -38.626
tors. eta vs tors. theta energy: -89.797
Dist. restrs. and SS energy: 5.639 (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: 1
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -1060.834727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.834727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.621073 (E_RNA)
where:
Base-Base interactions energy: -762.800
where: short stacking energy: -304.046
Base-Backbone interact. energy: 0.102
local terms energy: -300.922724
where:
bonds (distance) C4'-P energy: -55.090
bonds (distance) P-C4' energy: -54.206
flat angles C4'-P-C4' energy: -55.192
flat angles P-C4'-P energy: -49.548
tors. eta vs tors. theta energy: -86.887
Dist. restrs. and SS energy: 2.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -951.109603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.109603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.671019 (E_RNA)
where:
Base-Base interactions energy: -697.948
where: short stacking energy: -279.415
Base-Backbone interact. energy: -1.318
local terms energy: -257.405288
where:
bonds (distance) C4'-P energy: -45.038
bonds (distance) P-C4' energy: -50.933
flat angles C4'-P-C4' energy: -55.208
flat angles P-C4'-P energy: -37.851
tors. eta vs tors. theta energy: -68.376
Dist. restrs. and SS energy: 5.561 (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: 276
Temperature: 0.900000
Total energy: -1308.305315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.305315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.520068 (E_RNA)
where:
Base-Base interactions energy: -930.307
where: short stacking energy: -387.589
Base-Backbone interact. energy: -1.175
local terms energy: -379.338863
where:
bonds (distance) C4'-P energy: -72.212
bonds (distance) P-C4' energy: -63.992
flat angles C4'-P-C4' energy: -76.442
flat angles P-C4'-P energy: -51.060
tors. eta vs tors. theta energy: -115.633
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1303.371292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.371292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.409468 (E_RNA)
where:
Base-Base interactions energy: -927.686
where: short stacking energy: -375.982
Base-Backbone interact. energy: -1.008
local terms energy: -376.715040
where:
bonds (distance) C4'-P energy: -63.347
bonds (distance) P-C4' energy: -67.776
flat angles C4'-P-C4' energy: -82.200
flat angles P-C4'-P energy: -56.448
tors. eta vs tors. theta energy: -106.944
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -1221.393776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.393776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.089218 (E_RNA)
where:
Base-Base interactions energy: -867.505
where: short stacking energy: -367.489
Base-Backbone interact. energy: -1.060
local terms energy: -354.524502
where:
bonds (distance) C4'-P energy: -62.135
bonds (distance) P-C4' energy: -65.248
flat angles C4'-P-C4' energy: -75.200
flat angles P-C4'-P energy: -44.565
tors. eta vs tors. theta energy: -107.376
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: 4, replica: 9
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1173.260399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.260399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.794940 (E_RNA)
where:
Base-Base interactions energy: -845.654
where: short stacking energy: -332.855
Base-Backbone interact. energy: 0.787
local terms energy: -329.928298
where:
bonds (distance) C4'-P energy: -57.724
bonds (distance) P-C4' energy: -54.770
flat angles C4'-P-C4' energy: -74.721
flat angles P-C4'-P energy: -44.161
tors. eta vs tors. theta energy: -98.552
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: 5, replica: 4
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1178.608667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.608667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.568868 (E_RNA)
where:
Base-Base interactions energy: -850.191
where: short stacking energy: -339.950
Base-Backbone interact. energy: -0.399
local terms energy: -329.979296
where:
bonds (distance) C4'-P energy: -62.611
bonds (distance) P-C4' energy: -56.240
flat angles C4'-P-C4' energy: -75.259
flat angles P-C4'-P energy: -40.573
tors. eta vs tors. theta energy: -95.296
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: 5
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -1154.717814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.717814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.166724 (E_RNA)
where:
Base-Base interactions energy: -829.751
where: short stacking energy: -336.028
Base-Backbone interact. energy: -0.422
local terms energy: -325.993585
where:
bonds (distance) C4'-P energy: -51.133
bonds (distance) P-C4' energy: -58.010
flat angles C4'-P-C4' energy: -68.369
flat angles P-C4'-P energy: -49.372
tors. eta vs tors. theta energy: -99.109
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -1159.500408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.500408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.100004 (E_RNA)
where:
Base-Base interactions energy: -831.169
where: short stacking energy: -329.802
Base-Backbone interact. energy: -1.504
local terms energy: -329.427343
where:
bonds (distance) C4'-P energy: -60.239
bonds (distance) P-C4' energy: -63.868
flat angles C4'-P-C4' energy: -68.807
flat angles P-C4'-P energy: -36.698
tors. eta vs tors. theta energy: -99.815
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: 8, replica: 6
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -1076.856954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.856954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.125369 (E_RNA)
where:
Base-Base interactions energy: -803.583
where: short stacking energy: -306.919
Base-Backbone interact. energy: -0.510
local terms energy: -275.033143
where:
bonds (distance) C4'-P energy: -33.770
bonds (distance) P-C4' energy: -51.381
flat angles C4'-P-C4' energy: -56.454
flat angles P-C4'-P energy: -51.553
tors. eta vs tors. theta energy: -81.875
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: 9, replica: 1
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -1072.642698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.642698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.384998 (E_RNA)
where:
Base-Base interactions energy: -771.252
where: short stacking energy: -310.373
Base-Backbone interact. energy: -0.048
local terms energy: -304.084553
where:
bonds (distance) C4'-P energy: -51.155
bonds (distance) P-C4' energy: -50.317
flat angles C4'-P-C4' energy: -62.513
flat angles P-C4'-P energy: -48.736
tors. eta vs tors. theta energy: -91.363
Dist. restrs. and SS energy: 2.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -990.068246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.068246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.010913 (E_RNA)
where:
Base-Base interactions energy: -745.759
where: short stacking energy: -296.185
Base-Backbone interact. energy: 0.203
local terms energy: -250.454657
where:
bonds (distance) C4'-P energy: -33.838
bonds (distance) P-C4' energy: -63.629
flat angles C4'-P-C4' energy: -49.038
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -78.802
Dist. restrs. and SS energy: 5.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1307.658870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.658870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.160097 (E_RNA)
where:
Base-Base interactions energy: -928.331
where: short stacking energy: -386.995
Base-Backbone interact. energy: -1.225
local terms energy: -380.264153
where:
bonds (distance) C4'-P energy: -67.369
bonds (distance) P-C4' energy: -69.829
flat angles C4'-P-C4' energy: -77.803
flat angles P-C4'-P energy: -52.758
tors. eta vs tors. theta energy: -112.504
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1306.692454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.692454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.259688 (E_RNA)
where:
Base-Base interactions energy: -926.682
where: short stacking energy: -378.636
Base-Backbone interact. energy: -3.366
local terms energy: -378.211437
where:
bonds (distance) C4'-P energy: -74.362
bonds (distance) P-C4' energy: -65.749
flat angles C4'-P-C4' energy: -77.202
flat angles P-C4'-P energy: -51.310
tors. eta vs tors. theta energy: -109.588
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1244.236121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.236121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.782063 (E_RNA)
where:
Base-Base interactions energy: -883.164
where: short stacking energy: -345.470
Base-Backbone interact. energy: -1.546
local terms energy: -361.072270
where:
bonds (distance) C4'-P energy: -64.944
bonds (distance) P-C4' energy: -55.295
flat angles C4'-P-C4' energy: -76.300
flat angles P-C4'-P energy: -55.352
tors. eta vs tors. theta energy: -109.180
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1187.872581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.872581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.306929 (E_RNA)
where:
Base-Base interactions energy: -822.774
where: short stacking energy: -346.233
Base-Backbone interact. energy: -0.998
local terms energy: -365.534947
where:
bonds (distance) C4'-P energy: -65.783
bonds (distance) P-C4' energy: -60.638
flat angles C4'-P-C4' energy: -80.498
flat angles P-C4'-P energy: -50.338
tors. eta vs tors. theta energy: -108.278
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -1202.908337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.908337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.041855 (E_RNA)
where:
Base-Base interactions energy: -852.673
where: short stacking energy: -361.114
Base-Backbone interact. energy: 0.459
local terms energy: -353.827334
where:
bonds (distance) C4'-P energy: -70.148
bonds (distance) P-C4' energy: -58.861
flat angles C4'-P-C4' energy: -72.346
flat angles P-C4'-P energy: -53.703
tors. eta vs tors. theta energy: -98.769
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: 6, replica: 5
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -1148.518199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.518199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.837601 (E_RNA)
where:
Base-Base interactions energy: -826.372
where: short stacking energy: -346.221
Base-Backbone interact. energy: -0.694
local terms energy: -323.771689
where:
bonds (distance) C4'-P energy: -50.931
bonds (distance) P-C4' energy: -60.751
flat angles C4'-P-C4' energy: -73.650
flat angles P-C4'-P energy: -49.550
tors. eta vs tors. theta energy: -88.889
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -1102.262255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.262255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.334877 (E_RNA)
where:
Base-Base interactions energy: -814.679
where: short stacking energy: -327.759
Base-Backbone interact. energy: 0.743
local terms energy: -290.398900
where:
bonds (distance) C4'-P energy: -54.832
bonds (distance) P-C4' energy: -55.536
flat angles C4'-P-C4' energy: -61.585
flat angles P-C4'-P energy: -31.891
tors. eta vs tors. theta energy: -86.554
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -1080.802169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.802169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.736222 (E_RNA)
where:
Base-Base interactions energy: -784.653
where: short stacking energy: -303.106
Base-Backbone interact. energy: 3.879
local terms energy: -311.961544
where:
bonds (distance) C4'-P energy: -44.930
bonds (distance) P-C4' energy: -69.452
flat angles C4'-P-C4' energy: -55.412
flat angles P-C4'-P energy: -53.893
tors. eta vs tors. theta energy: -88.274
Dist. restrs. and SS energy: 11.934 (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: 6
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -1071.453144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.453144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.470694 (E_RNA)
where:
Base-Base interactions energy: -756.896
where: short stacking energy: -311.402
Base-Backbone interact. energy: -1.455
local terms energy: -315.119726
where:
bonds (distance) C4'-P energy: -60.256
bonds (distance) P-C4' energy: -58.403
flat angles C4'-P-C4' energy: -62.665
flat angles P-C4'-P energy: -40.217
tors. eta vs tors. theta energy: -93.578
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: 10, replica: 10
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -962.281457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.281457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.225978 (E_RNA)
where:
Base-Base interactions energy: -701.807
where: short stacking energy: -283.165
Base-Backbone interact. energy: 1.621
local terms energy: -273.039521
where:
bonds (distance) C4'-P energy: -58.045
bonds (distance) P-C4' energy: -46.761
flat angles C4'-P-C4' energy: -65.688
flat angles P-C4'-P energy: -33.213
tors. eta vs tors. theta energy: -69.333
Dist. restrs. and SS energy: 10.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1325.741528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.741528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.392532 (E_RNA)
where:
Base-Base interactions energy: -940.251
where: short stacking energy: -384.770
Base-Backbone interact. energy: -2.264
local terms energy: -384.877470
where:
bonds (distance) C4'-P energy: -68.380
bonds (distance) P-C4' energy: -75.378
flat angles C4'-P-C4' energy: -75.868
flat angles P-C4'-P energy: -54.386
tors. eta vs tors. theta energy: -110.865
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1289.130039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.130039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.043018 (E_RNA)
where:
Base-Base interactions energy: -929.309
where: short stacking energy: -390.079
Base-Backbone interact. energy: -0.619
local terms energy: -361.115636
where:
bonds (distance) C4'-P energy: -69.106
bonds (distance) P-C4' energy: -66.029
flat angles C4'-P-C4' energy: -68.916
flat angles P-C4'-P energy: -46.191
tors. eta vs tors. theta energy: -110.873
Dist. restrs. and SS energy: 1.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1243.482198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.482198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.886583 (E_RNA)
where:
Base-Base interactions energy: -895.270
where: short stacking energy: -351.241
Base-Backbone interact. energy: -0.515
local terms energy: -350.100983
where:
bonds (distance) C4'-P energy: -60.754
bonds (distance) P-C4' energy: -48.858
flat angles C4'-P-C4' energy: -82.027
flat angles P-C4'-P energy: -52.330
tors. eta vs tors. theta energy: -106.133
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1188.468210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.468210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.537808 (E_RNA)
where:
Base-Base interactions energy: -838.269
where: short stacking energy: -341.863
Base-Backbone interact. energy: -1.256
local terms energy: -350.013243
where:
bonds (distance) C4'-P energy: -65.265
bonds (distance) P-C4' energy: -70.549
flat angles C4'-P-C4' energy: -66.611
flat angles P-C4'-P energy: -48.651
tors. eta vs tors. theta energy: -98.937
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: 5, replica: 5
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -1165.239475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.239475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.276720 (E_RNA)
where:
Base-Base interactions energy: -818.545
where: short stacking energy: -335.613
Base-Backbone interact. energy: -0.638
local terms energy: -349.093558
where:
bonds (distance) C4'-P energy: -59.751
bonds (distance) P-C4' energy: -65.274
flat angles C4'-P-C4' energy: -72.289
flat angles P-C4'-P energy: -56.007
tors. eta vs tors. theta energy: -95.773
Dist. restrs. and SS energy: 3.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -1145.003884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.003884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.241634 (E_RNA)
where:
Base-Base interactions energy: -824.541
where: short stacking energy: -342.543
Base-Backbone interact. energy: 2.455
local terms energy: -326.155325
where:
bonds (distance) C4'-P energy: -51.226
bonds (distance) P-C4' energy: -61.744
flat angles C4'-P-C4' energy: -65.202
flat angles P-C4'-P energy: -42.407
tors. eta vs tors. theta energy: -105.576
Dist. restrs. and SS energy: 3.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -1117.771956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.771956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.238705 (E_RNA)
where:
Base-Base interactions energy: -780.138
where: short stacking energy: -317.431
Base-Backbone interact. energy: -2.672
local terms energy: -337.429221
where:
bonds (distance) C4'-P energy: -50.313
bonds (distance) P-C4' energy: -70.541
flat angles C4'-P-C4' energy: -66.317
flat angles P-C4'-P energy: -52.310
tors. eta vs tors. theta energy: -97.948
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: 8, replica: 1
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -1069.331675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.331675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.649499 (E_RNA)
where:
Base-Base interactions energy: -752.159
where: short stacking energy: -287.924
Base-Backbone interact. energy: -1.199
local terms energy: -320.292284
where:
bonds (distance) C4'-P energy: -43.846
bonds (distance) P-C4' energy: -63.924
flat angles C4'-P-C4' energy: -77.879
flat angles P-C4'-P energy: -49.195
tors. eta vs tors. theta energy: -85.448
Dist. restrs. and SS energy: 4.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -1051.579198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.579198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.716970 (E_RNA)
where:
Base-Base interactions energy: -737.134
where: short stacking energy: -295.901
Base-Backbone interact. energy: -1.677
local terms energy: -313.905842
where:
bonds (distance) C4'-P energy: -59.651
bonds (distance) P-C4' energy: -62.204
flat angles C4'-P-C4' energy: -64.089
flat angles P-C4'-P energy: -36.514
tors. eta vs tors. theta energy: -91.448
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -934.762288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.762288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.726674 (E_RNA)
where:
Base-Base interactions energy: -701.032
where: short stacking energy: -262.830
Base-Backbone interact. energy: 1.913
local terms energy: -240.607883
where:
bonds (distance) C4'-P energy: -52.939
bonds (distance) P-C4' energy: -39.943
flat angles C4'-P-C4' energy: -56.207
flat angles P-C4'-P energy: -32.094
tors. eta vs tors. theta energy: -59.426
Dist. restrs. and SS energy: 4.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1317.560830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.560830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.196784 (E_RNA)
where:
Base-Base interactions energy: -948.046
where: short stacking energy: -378.456
Base-Backbone interact. energy: -2.151
local terms energy: -369.000485
where:
bonds (distance) C4'-P energy: -67.650
bonds (distance) P-C4' energy: -66.071
flat angles C4'-P-C4' energy: -73.612
flat angles P-C4'-P energy: -54.120
tors. eta vs tors. theta energy: -107.548
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: 2, replica: 2
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1254.775629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.775629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.431350 (E_RNA)
where:
Base-Base interactions energy: -910.480
where: short stacking energy: -354.538
Base-Backbone interact. energy: -1.251
local terms energy: -344.700661
where:
bonds (distance) C4'-P energy: -60.012
bonds (distance) P-C4' energy: -67.428
flat angles C4'-P-C4' energy: -64.759
flat angles P-C4'-P energy: -58.365
tors. eta vs tors. theta energy: -94.136
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1245.724549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.724549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.478874 (E_RNA)
where:
Base-Base interactions energy: -887.271
where: short stacking energy: -372.304
Base-Backbone interact. energy: -0.894
local terms energy: -359.313773
where:
bonds (distance) C4'-P energy: -59.510
bonds (distance) P-C4' energy: -71.705
flat angles C4'-P-C4' energy: -77.729
flat angles P-C4'-P energy: -49.596
tors. eta vs tors. theta energy: -100.773
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: 4, replica: 5
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1204.327681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.327681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.705051 (E_RNA)
where:
Base-Base interactions energy: -856.882
where: short stacking energy: -364.688
Base-Backbone interact. energy: -0.062
local terms energy: -349.761751
where:
bonds (distance) C4'-P energy: -54.680
bonds (distance) P-C4' energy: -68.573
flat angles C4'-P-C4' energy: -76.843
flat angles P-C4'-P energy: -48.058
tors. eta vs tors. theta energy: -101.608
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1174.422373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.422373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.149301 (E_RNA)
where:
Base-Base interactions energy: -836.040
where: short stacking energy: -342.301
Base-Backbone interact. energy: -0.662
local terms energy: -340.447171
where:
bonds (distance) C4'-P energy: -62.035
bonds (distance) P-C4' energy: -72.567
flat angles C4'-P-C4' energy: -67.617
flat angles P-C4'-P energy: -42.195
tors. eta vs tors. theta energy: -96.033
Dist. restrs. and SS energy: 2.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -1129.949276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.949276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.133057 (E_RNA)
where:
Base-Base interactions energy: -804.584
where: short stacking energy: -328.316
Base-Backbone interact. energy: -0.544
local terms energy: -328.004813
where:
bonds (distance) C4'-P energy: -59.897
bonds (distance) P-C4' energy: -57.165
flat angles C4'-P-C4' energy: -70.510
flat angles P-C4'-P energy: -48.090
tors. eta vs tors. theta energy: -92.343
Dist. restrs. and SS energy: 3.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -1123.175355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.175355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.410324 (E_RNA)
where:
Base-Base interactions energy: -824.287
where: short stacking energy: -344.071
Base-Backbone interact. energy: -0.809
local terms energy: -301.314233
where:
bonds (distance) C4'-P energy: -50.799
bonds (distance) P-C4' energy: -46.267
flat angles C4'-P-C4' energy: -63.448
flat angles P-C4'-P energy: -46.931
tors. eta vs tors. theta energy: -93.869
Dist. restrs. and SS energy: 3.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -1087.259597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.259597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.865478 (E_RNA)
where:
Base-Base interactions energy: -787.618
where: short stacking energy: -323.673
Base-Backbone interact. energy: 1.009
local terms energy: -303.257135
where:
bonds (distance) C4'-P energy: -56.511
bonds (distance) P-C4' energy: -51.172
flat angles C4'-P-C4' energy: -63.023
flat angles P-C4'-P energy: -45.527
tors. eta vs tors. theta energy: -87.024
Dist. restrs. and SS energy: 2.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -1074.263578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.263578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.951282 (E_RNA)
where:
Base-Base interactions energy: -779.152
where: short stacking energy: -309.758
Base-Backbone interact. energy: 1.046
local terms energy: -298.845656
where:
bonds (distance) C4'-P energy: -50.680
bonds (distance) P-C4' energy: -59.024
flat angles C4'-P-C4' energy: -65.521
flat angles P-C4'-P energy: -36.056
tors. eta vs tors. theta energy: -87.564
Dist. restrs. and SS energy: 2.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -981.058762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.058762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.930056 (E_RNA)
where:
Base-Base interactions energy: -719.817
where: short stacking energy: -278.945
Base-Backbone interact. energy: 1.261
local terms energy: -265.373713
where:
bonds (distance) C4'-P energy: -53.072
bonds (distance) P-C4' energy: -37.658
flat angles C4'-P-C4' energy: -59.433
flat angles P-C4'-P energy: -39.455
tors. eta vs tors. theta energy: -75.756
Dist. restrs. and SS energy: 2.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1338.150513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.150513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.060315 (E_RNA)
where:
Base-Base interactions energy: -943.867
where: short stacking energy: -380.837
Base-Backbone interact. energy: -1.813
local terms energy: -394.380174
where:
bonds (distance) C4'-P energy: -72.651
bonds (distance) P-C4' energy: -66.319
flat angles C4'-P-C4' energy: -83.145
flat angles P-C4'-P energy: -57.729
tors. eta vs tors. theta energy: -114.537
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1261.978089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.978089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.637375 (E_RNA)
where:
Base-Base interactions energy: -906.048
where: short stacking energy: -374.826
Base-Backbone interact. energy: -1.766
local terms energy: -356.823221
where:
bonds (distance) C4'-P energy: -62.567
bonds (distance) P-C4' energy: -72.982
flat angles C4'-P-C4' energy: -68.597
flat angles P-C4'-P energy: -52.191
tors. eta vs tors. theta energy: -100.486
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1240.482360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.482360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.104872 (E_RNA)
where:
Base-Base interactions energy: -884.900
where: short stacking energy: -369.975
Base-Backbone interact. energy: 0.847
local terms energy: -358.051259
where:
bonds (distance) C4'-P energy: -65.848
bonds (distance) P-C4' energy: -61.939
flat angles C4'-P-C4' energy: -75.257
flat angles P-C4'-P energy: -48.082
tors. eta vs tors. theta energy: -106.925
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: 4, replica: 5
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1197.362265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.362265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.743532 (E_RNA)
where:
Base-Base interactions energy: -850.406
where: short stacking energy: -362.660
Base-Backbone interact. energy: 1.003
local terms energy: -350.339997
where:
bonds (distance) C4'-P energy: -56.699
bonds (distance) P-C4' energy: -67.564
flat angles C4'-P-C4' energy: -77.246
flat angles P-C4'-P energy: -48.266
tors. eta vs tors. theta energy: -100.565
Dist. restrs. and SS energy: 2.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1152.702690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.702690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.163155 (E_RNA)
where:
Base-Base interactions energy: -819.121
where: short stacking energy: -337.816
Base-Backbone interact. energy: -0.096
local terms energy: -335.946478
where:
bonds (distance) C4'-P energy: -62.006
bonds (distance) P-C4' energy: -65.130
flat angles C4'-P-C4' energy: -69.781
flat angles P-C4'-P energy: -48.672
tors. eta vs tors. theta energy: -90.357
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -1143.631973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.631973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.774255 (E_RNA)
where:
Base-Base interactions energy: -817.600
where: short stacking energy: -323.179
Base-Backbone interact. energy: -0.484
local terms energy: -326.690577
where:
bonds (distance) C4'-P energy: -60.019
bonds (distance) P-C4' energy: -65.814
flat angles C4'-P-C4' energy: -78.243
flat angles P-C4'-P energy: -26.445
tors. eta vs tors. theta energy: -96.169
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -1123.153913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.153913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.722514 (E_RNA)
where:
Base-Base interactions energy: -781.123
where: short stacking energy: -303.381
Base-Backbone interact. energy: -1.027
local terms energy: -343.573228
where:
bonds (distance) C4'-P energy: -62.081
bonds (distance) P-C4' energy: -70.139
flat angles C4'-P-C4' energy: -77.765
flat angles P-C4'-P energy: -44.021
tors. eta vs tors. theta energy: -89.567
Dist. restrs. and SS energy: 2.569 (S_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: 280
Temperature: 1.250000
Total energy: -1090.010197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.010197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.812910 (E_RNA)
where:
Base-Base interactions energy: -803.620
where: short stacking energy: -310.966
Base-Backbone interact. energy: 0.806
local terms energy: -290.998502
where:
bonds (distance) C4'-P energy: -58.891
bonds (distance) P-C4' energy: -58.862
flat angles C4'-P-C4' energy: -56.038
flat angles P-C4'-P energy: -28.885
tors. eta vs tors. theta energy: -88.323
Dist. restrs. and SS energy: 3.803 (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: 1
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -1037.510663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.510663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.111358 (E_RNA)
where:
Base-Base interactions energy: -743.432
where: short stacking energy: -305.091
Base-Backbone interact. energy: 1.508
local terms energy: -298.187105
where:
bonds (distance) C4'-P energy: -55.010
bonds (distance) P-C4' energy: -49.041
flat angles C4'-P-C4' energy: -68.124
flat angles P-C4'-P energy: -45.197
tors. eta vs tors. theta energy: -80.815
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: 10, replica: 10
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -967.669754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.669754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.647241 (E_RNA)
where:
Base-Base interactions energy: -703.745
where: short stacking energy: -274.874
Base-Backbone interact. energy: -0.642
local terms energy: -270.261163
where:
bonds (distance) C4'-P energy: -39.212
bonds (distance) P-C4' energy: -48.699
flat angles C4'-P-C4' energy: -71.644
flat angles P-C4'-P energy: -44.012
tors. eta vs tors. theta energy: -66.694
Dist. restrs. and SS energy: 6.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1327.519244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.519244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.544963 (E_RNA)
where:
Base-Base interactions energy: -943.900
where: short stacking energy: -387.322
Base-Backbone interact. energy: -1.637
local terms energy: -384.008010
where:
bonds (distance) C4'-P energy: -70.730
bonds (distance) P-C4' energy: -68.059
flat angles C4'-P-C4' energy: -83.323
flat angles P-C4'-P energy: -52.515
tors. eta vs tors. theta energy: -109.382
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1274.298969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.298969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.571499 (E_RNA)
where:
Base-Base interactions energy: -903.483
where: short stacking energy: -375.613
Base-Backbone interact. energy: -2.220
local terms energy: -369.868165
where:
bonds (distance) C4'-P energy: -70.095
bonds (distance) P-C4' energy: -66.944
flat angles C4'-P-C4' energy: -69.793
flat angles P-C4'-P energy: -58.212
tors. eta vs tors. theta energy: -104.824
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1260.985770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.985770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.464130 (E_RNA)
where:
Base-Base interactions energy: -892.060
where: short stacking energy: -361.799
Base-Backbone interact. energy: 0.141
local terms energy: -370.545347
where:
bonds (distance) C4'-P energy: -67.771
bonds (distance) P-C4' energy: -64.962
flat angles C4'-P-C4' energy: -75.602
flat angles P-C4'-P energy: -51.814
tors. eta vs tors. theta energy: -110.395
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1211.323433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.323433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.968276 (E_RNA)
where:
Base-Base interactions energy: -853.683
where: short stacking energy: -352.168
Base-Backbone interact. energy: -2.397
local terms energy: -356.889126
where:
bonds (distance) C4'-P energy: -66.344
bonds (distance) P-C4' energy: -68.228
flat angles C4'-P-C4' energy: -71.727
flat angles P-C4'-P energy: -51.551
tors. eta vs tors. theta energy: -99.039
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: 5, replica: 4
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1137.940834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.940834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.956246 (E_RNA)
where:
Base-Base interactions energy: -824.246
where: short stacking energy: -351.614
Base-Backbone interact. energy: -0.499
local terms energy: -316.211062
where:
bonds (distance) C4'-P energy: -50.548
bonds (distance) P-C4' energy: -60.976
flat angles C4'-P-C4' energy: -68.429
flat angles P-C4'-P energy: -46.063
tors. eta vs tors. theta energy: -90.195
Dist. restrs. and SS energy: 3.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -1144.182646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.182646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.699290 (E_RNA)
where:
Base-Base interactions energy: -818.150
where: short stacking energy: -336.932
Base-Backbone interact. energy: -1.346
local terms energy: -329.203652
where:
bonds (distance) C4'-P energy: -55.980
bonds (distance) P-C4' energy: -62.352
flat angles C4'-P-C4' energy: -73.872
flat angles P-C4'-P energy: -51.424
tors. eta vs tors. theta energy: -85.575
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: 7, replica: 8
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -1113.119751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.119751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.618625 (E_RNA)
where:
Base-Base interactions energy: -795.914
where: short stacking energy: -319.871
Base-Backbone interact. energy: -2.185
local terms energy: -316.519209
where:
bonds (distance) C4'-P energy: -39.788
bonds (distance) P-C4' energy: -55.353
flat angles C4'-P-C4' energy: -71.338
flat angles P-C4'-P energy: -54.915
tors. eta vs tors. theta energy: -95.126
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -1092.316729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.316729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.800727 (E_RNA)
where:
Base-Base interactions energy: -792.253
where: short stacking energy: -321.001
Base-Backbone interact. energy: -1.499
local terms energy: -302.049598
where:
bonds (distance) C4'-P energy: -55.942
bonds (distance) P-C4' energy: -52.268
flat angles C4'-P-C4' energy: -65.783
flat angles P-C4'-P energy: -39.591
tors. eta vs tors. theta energy: -88.466
Dist. restrs. and SS energy: 3.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -1049.663038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.663038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.896314 (E_RNA)
where:
Base-Base interactions energy: -752.268
where: short stacking energy: -292.404
Base-Backbone interact. energy: 0.034
local terms energy: -300.662709
where:
bonds (distance) C4'-P energy: -63.764
bonds (distance) P-C4' energy: -46.310
flat angles C4'-P-C4' energy: -62.497
flat angles P-C4'-P energy: -44.267
tors. eta vs tors. theta energy: -83.824
Dist. restrs. and SS energy: 3.233 (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: 10
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -959.048500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.048500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.844224 (E_RNA)
where:
Base-Base interactions energy: -709.120
where: short stacking energy: -283.550
Base-Backbone interact. energy: 1.590
local terms energy: -260.313285
where:
bonds (distance) C4'-P energy: -34.286
bonds (distance) P-C4' energy: -40.787
flat angles C4'-P-C4' energy: -67.899
flat angles P-C4'-P energy: -45.941
tors. eta vs tors. theta energy: -71.400
Dist. restrs. and SS energy: 8.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1333.257727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.257727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.303096 (E_RNA)
where:
Base-Base interactions energy: -960.045
where: short stacking energy: -380.157
Base-Backbone interact. energy: -2.099
local terms energy: -373.158369
where:
bonds (distance) C4'-P energy: -72.337
bonds (distance) P-C4' energy: -59.621
flat angles C4'-P-C4' energy: -74.030
flat angles P-C4'-P energy: -59.043
tors. eta vs tors. theta energy: -108.127
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1252.421807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.421807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.349460 (E_RNA)
where:
Base-Base interactions energy: -889.374
where: short stacking energy: -365.875
Base-Backbone interact. energy: 0.297
local terms energy: -365.272382
where:
bonds (distance) C4'-P energy: -60.930
bonds (distance) P-C4' energy: -65.166
flat angles C4'-P-C4' energy: -80.105
flat angles P-C4'-P energy: -54.453
tors. eta vs tors. theta energy: -104.619
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: 3, replica: 5
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1235.971721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.971721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.710816 (E_RNA)
where:
Base-Base interactions energy: -877.096
where: short stacking energy: -373.514
Base-Backbone interact. energy: -0.791
local terms energy: -360.096810
where:
bonds (distance) C4'-P energy: -66.449
bonds (distance) P-C4' energy: -65.951
flat angles C4'-P-C4' energy: -74.954
flat angles P-C4'-P energy: -45.961
tors. eta vs tors. theta energy: -106.782
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1216.517455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.517455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.906369 (E_RNA)
where:
Base-Base interactions energy: -856.626
where: short stacking energy: -354.660
Base-Backbone interact. energy: -0.764
local terms energy: -361.642550
where:
bonds (distance) C4'-P energy: -69.131
bonds (distance) P-C4' energy: -71.528
flat angles C4'-P-C4' energy: -68.816
flat angles P-C4'-P energy: -46.079
tors. eta vs tors. theta energy: -106.089
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1138.262117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.262117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.386195 (E_RNA)
where:
Base-Base interactions energy: -831.147
where: short stacking energy: -338.399
Base-Backbone interact. energy: 0.641
local terms energy: -310.880089
where:
bonds (distance) C4'-P energy: -50.826
bonds (distance) P-C4' energy: -67.916
flat angles C4'-P-C4' energy: -66.083
flat angles P-C4'-P energy: -31.599
tors. eta vs tors. theta energy: -94.455
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: 6, replica: 9
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -1153.132522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.132522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.553138 (E_RNA)
where:
Base-Base interactions energy: -822.531
where: short stacking energy: -327.222
Base-Backbone interact. energy: -0.639
local terms energy: -332.383096
where:
bonds (distance) C4'-P energy: -67.479
bonds (distance) P-C4' energy: -53.048
flat angles C4'-P-C4' energy: -68.513
flat angles P-C4'-P energy: -49.794
tors. eta vs tors. theta energy: -93.549
Dist. restrs. and SS energy: 2.421 (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: 8
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -1106.422842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.422842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.658694 (E_RNA)
where:
Base-Base interactions energy: -785.408
where: short stacking energy: -311.914
Base-Backbone interact. energy: -1.295
local terms energy: -322.955786
where:
bonds (distance) C4'-P energy: -53.042
bonds (distance) P-C4' energy: -69.069
flat angles C4'-P-C4' energy: -65.328
flat angles P-C4'-P energy: -46.529
tors. eta vs tors. theta energy: -88.988
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -1093.991464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.991464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.973075 (E_RNA)
where:
Base-Base interactions energy: -782.234
where: short stacking energy: -309.625
Base-Backbone interact. energy: -0.295
local terms energy: -313.444235
where:
bonds (distance) C4'-P energy: -51.075
bonds (distance) P-C4' energy: -55.921
flat angles C4'-P-C4' energy: -70.403
flat angles P-C4'-P energy: -45.726
tors. eta vs tors. theta energy: -90.319
Dist. restrs. and SS energy: 1.982 (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: 6
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -1015.401511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.401511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.544418 (E_RNA)
where:
Base-Base interactions energy: -730.903
where: short stacking energy: -290.751
Base-Backbone interact. energy: -0.288
local terms energy: -289.353732
where:
bonds (distance) C4'-P energy: -44.855
bonds (distance) P-C4' energy: -57.791
flat angles C4'-P-C4' energy: -68.641
flat angles P-C4'-P energy: -40.857
tors. eta vs tors. theta energy: -77.209
Dist. restrs. and SS energy: 5.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -976.297297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.297297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.240813 (E_RNA)
where:
Base-Base interactions energy: -695.794
where: short stacking energy: -262.546
Base-Backbone interact. energy: 1.577
local terms energy: -292.024086
where:
bonds (distance) C4'-P energy: -57.417
bonds (distance) P-C4' energy: -48.223
flat angles C4'-P-C4' energy: -68.540
flat angles P-C4'-P energy: -45.854
tors. eta vs tors. theta energy: -71.990
Dist. restrs. and SS energy: 9.944 (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: 3
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1309.894458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.894458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.305654 (E_RNA)
where:
Base-Base interactions energy: -944.399
where: short stacking energy: -371.883
Base-Backbone interact. energy: -1.232
local terms energy: -365.674524
where:
bonds (distance) C4'-P energy: -63.879
bonds (distance) P-C4' energy: -66.771
flat angles C4'-P-C4' energy: -80.170
flat angles P-C4'-P energy: -52.468
tors. eta vs tors. theta energy: -102.386
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1253.991865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.991865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.996367 (E_RNA)
where:
Base-Base interactions energy: -905.555
where: short stacking energy: -366.119
Base-Backbone interact. energy: -1.653
local terms energy: -348.788597
where:
bonds (distance) C4'-P energy: -59.042
bonds (distance) P-C4' energy: -54.492
flat angles C4'-P-C4' energy: -75.061
flat angles P-C4'-P energy: -52.999
tors. eta vs tors. theta energy: -107.195
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1228.620597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.620597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.321153 (E_RNA)
where:
Base-Base interactions energy: -879.258
where: short stacking energy: -366.595
Base-Backbone interact. energy: -0.625
local terms energy: -350.437587
where:
bonds (distance) C4'-P energy: -62.519
bonds (distance) P-C4' energy: -63.798
flat angles C4'-P-C4' energy: -70.884
flat angles P-C4'-P energy: -53.085
tors. eta vs tors. theta energy: -100.153
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: 4, replica: 7
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1218.450934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.450934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.683584 (E_RNA)
where:
Base-Base interactions energy: -868.755
where: short stacking energy: -353.443
Base-Backbone interact. energy: -0.353
local terms energy: -352.326198
where:
bonds (distance) C4'-P energy: -49.965
bonds (distance) P-C4' energy: -75.615
flat angles C4'-P-C4' energy: -75.386
flat angles P-C4'-P energy: -43.545
tors. eta vs tors. theta energy: -107.815
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -1158.265856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.265856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.380856 (E_RNA)
where:
Base-Base interactions energy: -828.745
where: short stacking energy: -324.521
Base-Backbone interact. energy: -0.681
local terms energy: -330.954792
where:
bonds (distance) C4'-P energy: -59.838
bonds (distance) P-C4' energy: -55.657
flat angles C4'-P-C4' energy: -67.622
flat angles P-C4'-P energy: -55.527
tors. eta vs tors. theta energy: -92.310
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -1108.124425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.124425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.435722 (E_RNA)
where:
Base-Base interactions energy: -787.108
where: short stacking energy: -327.911
Base-Backbone interact. energy: -1.046
local terms energy: -323.281789
where:
bonds (distance) C4'-P energy: -56.957
bonds (distance) P-C4' energy: -63.356
flat angles C4'-P-C4' energy: -68.134
flat angles P-C4'-P energy: -44.005
tors. eta vs tors. theta energy: -90.829
Dist. restrs. and SS energy: 3.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -1128.737152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.737152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.339453 (E_RNA)
where:
Base-Base interactions energy: -807.512
where: short stacking energy: -334.889
Base-Backbone interact. energy: -1.443
local terms energy: -321.384970
where:
bonds (distance) C4'-P energy: -56.889
bonds (distance) P-C4' energy: -53.710
flat angles C4'-P-C4' energy: -73.612
flat angles P-C4'-P energy: -45.520
tors. eta vs tors. theta energy: -91.654
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -1075.975099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.975099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.773417 (E_RNA)
where:
Base-Base interactions energy: -777.365
where: short stacking energy: -301.028
Base-Backbone interact. energy: -0.572
local terms energy: -299.837265
where:
bonds (distance) C4'-P energy: -45.963
bonds (distance) P-C4' energy: -60.578
flat angles C4'-P-C4' energy: -72.365
flat angles P-C4'-P energy: -33.321
tors. eta vs tors. theta energy: -87.611
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: 9, replica: 6
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -1011.542438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.542438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.955817 (E_RNA)
where:
Base-Base interactions energy: -722.328
where: short stacking energy: -280.568
Base-Backbone interact. energy: -0.945
local terms energy: -292.924434
where:
bonds (distance) C4'-P energy: -61.645
bonds (distance) P-C4' energy: -63.219
flat angles C4'-P-C4' energy: -63.128
flat angles P-C4'-P energy: -27.849
tors. eta vs tors. theta energy: -77.082
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -938.241215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.241215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.059151 (E_RNA)
where:
Base-Base interactions energy: -675.757
where: short stacking energy: -255.246
Base-Backbone interact. energy: -1.642
local terms energy: -272.660274
where:
bonds (distance) C4'-P energy: -57.745
bonds (distance) P-C4' energy: -54.238
flat angles C4'-P-C4' energy: -61.788
flat angles P-C4'-P energy: -33.636
tors. eta vs tors. theta energy: -65.254
Dist. restrs. and SS energy: 11.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1311.182050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.182050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.370816 (E_RNA)
where:
Base-Base interactions energy: -943.908
where: short stacking energy: -377.814
Base-Backbone interact. energy: -1.762
local terms energy: -367.700727
where:
bonds (distance) C4'-P energy: -71.939
bonds (distance) P-C4' energy: -62.697
flat angles C4'-P-C4' energy: -71.676
flat angles P-C4'-P energy: -54.116
tors. eta vs tors. theta energy: -107.273
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1235.141642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.141642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.303932 (E_RNA)
where:
Base-Base interactions energy: -872.105
where: short stacking energy: -357.205
Base-Backbone interact. energy: 0.527
local terms energy: -365.725207
where:
bonds (distance) C4'-P energy: -67.533
bonds (distance) P-C4' energy: -60.986
flat angles C4'-P-C4' energy: -72.608
flat angles P-C4'-P energy: -58.432
tors. eta vs tors. theta energy: -106.167
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1208.836976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.836976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.869231 (E_RNA)
where:
Base-Base interactions energy: -861.353
where: short stacking energy: -360.608
Base-Backbone interact. energy: -0.385
local terms energy: -353.143520
where:
bonds (distance) C4'-P energy: -62.060
bonds (distance) P-C4' energy: -63.380
flat angles C4'-P-C4' energy: -83.269
flat angles P-C4'-P energy: -40.660
tors. eta vs tors. theta energy: -103.774
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.012 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1213.663423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.663423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.947444 (E_RNA)
where:
Base-Base interactions energy: -855.956
where: short stacking energy: -348.503
Base-Backbone interact. energy: -1.252
local terms energy: -358.738957
where:
bonds (distance) C4'-P energy: -64.539
bonds (distance) P-C4' energy: -64.790
flat angles C4'-P-C4' energy: -73.135
flat angles P-C4'-P energy: -50.840
tors. eta vs tors. theta energy: -105.436
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: 5, replica: 4
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1158.808739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.808739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.420528 (E_RNA)
where:
Base-Base interactions energy: -819.947
where: short stacking energy: -329.403
Base-Backbone interact. energy: -0.167
local terms energy: -342.306744
where:
bonds (distance) C4'-P energy: -59.500
bonds (distance) P-C4' energy: -60.010
flat angles C4'-P-C4' energy: -76.536
flat angles P-C4'-P energy: -46.126
tors. eta vs tors. theta energy: -100.135
Dist. restrs. and SS energy: 3.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -1119.413968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.413968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.180257 (E_RNA)
where:
Base-Base interactions energy: -795.233
where: short stacking energy: -310.511
Base-Backbone interact. energy: -0.228
local terms energy: -327.718752
where:
bonds (distance) C4'-P energy: -56.828
bonds (distance) P-C4' energy: -66.226
flat angles C4'-P-C4' energy: -64.829
flat angles P-C4'-P energy: -53.874
tors. eta vs tors. theta energy: -85.961
Dist. restrs. and SS energy: 3.766 (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: 9
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -1107.310585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.310585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.958045 (E_RNA)
where:
Base-Base interactions energy: -790.924
where: short stacking energy: -318.055
Base-Backbone interact. energy: -1.217
local terms energy: -316.817583
where:
bonds (distance) C4'-P energy: -54.405
bonds (distance) P-C4' energy: -57.928
flat angles C4'-P-C4' energy: -64.502
flat angles P-C4'-P energy: -52.951
tors. eta vs tors. theta energy: -87.032
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -1116.583811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.583811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.717074 (E_RNA)
where:
Base-Base interactions energy: -798.610
where: short stacking energy: -338.435
Base-Backbone interact. energy: -0.077
local terms energy: -320.029782
where:
bonds (distance) C4'-P energy: -51.152
bonds (distance) P-C4' energy: -59.490
flat angles C4'-P-C4' energy: -61.827
flat angles P-C4'-P energy: -48.291
tors. eta vs tors. theta energy: -99.269
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: 10
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -1012.199158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.199158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.415980 (E_RNA)
where:
Base-Base interactions energy: -731.653
where: short stacking energy: -291.437
Base-Backbone interact. energy: 1.546
local terms energy: -289.308259
where:
bonds (distance) C4'-P energy: -55.085
bonds (distance) P-C4' energy: -57.767
flat angles C4'-P-C4' energy: -67.356
flat angles P-C4'-P energy: -36.675
tors. eta vs tors. theta energy: -72.425
Dist. restrs. and SS energy: 7.217 (S_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: 284
Temperature: 1.350000
Total energy: -1030.021194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.021194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.706505 (E_RNA)
where:
Base-Base interactions energy: -747.975
where: short stacking energy: -284.276
Base-Backbone interact. energy: -1.741
local terms energy: -283.255633
where:
bonds (distance) C4'-P energy: -45.794
bonds (distance) P-C4' energy: -47.992
flat angles C4'-P-C4' energy: -65.414
flat angles P-C4'-P energy: -39.389
tors. eta vs tors. theta energy: -84.667
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1327.957153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.957153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.454446 (E_RNA)
where:
Base-Base interactions energy: -973.155
where: short stacking energy: -387.007
Base-Backbone interact. energy: -1.078
local terms energy: -355.221460
where:
bonds (distance) C4'-P energy: -55.087
bonds (distance) P-C4' energy: -62.983
flat angles C4'-P-C4' energy: -73.245
flat angles P-C4'-P energy: -59.736
tors. eta vs tors. theta energy: -104.171
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1266.249011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.249011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.797616 (E_RNA)
where:
Base-Base interactions energy: -888.524
where: short stacking energy: -380.103
Base-Backbone interact. energy: 0.762
local terms energy: -382.035864
where:
bonds (distance) C4'-P energy: -66.756
bonds (distance) P-C4' energy: -76.496
flat angles C4'-P-C4' energy: -77.291
flat angles P-C4'-P energy: -51.710
tors. eta vs tors. theta energy: -109.783
Dist. restrs. and SS energy: 3.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1240.864848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.864848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.765031 (E_RNA)
where:
Base-Base interactions energy: -887.780
where: short stacking energy: -381.721
Base-Backbone interact. energy: -2.427
local terms energy: -353.558171
where:
bonds (distance) C4'-P energy: -63.804
bonds (distance) P-C4' energy: -61.642
flat angles C4'-P-C4' energy: -65.892
flat angles P-C4'-P energy: -51.475
tors. eta vs tors. theta energy: -110.745
Dist. restrs. and SS energy: 2.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1226.546451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.546451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.173657 (E_RNA)
where:
Base-Base interactions energy: -877.088
where: short stacking energy: -356.122
Base-Backbone interact. energy: 0.066
local terms energy: -352.151777
where:
bonds (distance) C4'-P energy: -60.431
bonds (distance) P-C4' energy: -72.155
flat angles C4'-P-C4' energy: -62.450
flat angles P-C4'-P energy: -52.971
tors. eta vs tors. theta energy: -104.145
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1149.331166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.331166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.885071 (E_RNA)
where:
Base-Base interactions energy: -816.748
where: short stacking energy: -321.445
Base-Backbone interact. energy: -0.492
local terms energy: -333.644975
where:
bonds (distance) C4'-P energy: -59.300
bonds (distance) P-C4' energy: -61.731
flat angles C4'-P-C4' energy: -71.636
flat angles P-C4'-P energy: -50.375
tors. eta vs tors. theta energy: -90.604
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: 6, replica: 9
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -1156.813584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.813584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.388231 (E_RNA)
where:
Base-Base interactions energy: -836.106
where: short stacking energy: -344.738
Base-Backbone interact. energy: -0.398
local terms energy: -321.883724
where:
bonds (distance) C4'-P energy: -56.373
bonds (distance) P-C4' energy: -47.668
flat angles C4'-P-C4' energy: -77.442
flat angles P-C4'-P energy: -44.002
tors. eta vs tors. theta energy: -96.399
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -1110.988041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.988041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.850270 (E_RNA)
where:
Base-Base interactions energy: -796.463
where: short stacking energy: -314.816
Base-Backbone interact. energy: 0.089
local terms energy: -317.476612
where:
bonds (distance) C4'-P energy: -59.087
bonds (distance) P-C4' energy: -58.681
flat angles C4'-P-C4' energy: -70.266
flat angles P-C4'-P energy: -47.655
tors. eta vs tors. theta energy: -81.788
Dist. restrs. and SS energy: 2.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -1102.256756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.256756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.092799 (E_RNA)
where:
Base-Base interactions energy: -772.838
where: short stacking energy: -314.821
Base-Backbone interact. energy: 1.853
local terms energy: -334.106873
where:
bonds (distance) C4'-P energy: -54.861
bonds (distance) P-C4' energy: -65.144
flat angles C4'-P-C4' energy: -77.218
flat angles P-C4'-P energy: -46.374
tors. eta vs tors. theta energy: -90.510
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: 9, replica: 10
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -996.433606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.433606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.573055 (E_RNA)
where:
Base-Base interactions energy: -716.466
where: short stacking energy: -284.390
Base-Backbone interact. energy: 1.388
local terms energy: -285.495161
where:
bonds (distance) C4'-P energy: -55.155
bonds (distance) P-C4' energy: -58.424
flat angles C4'-P-C4' energy: -55.811
flat angles P-C4'-P energy: -33.545
tors. eta vs tors. theta energy: -82.560
Dist. restrs. and SS energy: 4.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -1043.881052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.881052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.228123 (E_RNA)
where:
Base-Base interactions energy: -741.726
where: short stacking energy: -282.089
Base-Backbone interact. energy: 2.923
local terms energy: -307.425111
where:
bonds (distance) C4'-P energy: -57.305
bonds (distance) P-C4' energy: -56.342
flat angles C4'-P-C4' energy: -68.671
flat angles P-C4'-P energy: -35.979
tors. eta vs tors. theta energy: -89.128
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1323.530340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.530340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.666819 (E_RNA)
where:
Base-Base interactions energy: -942.309
where: short stacking energy: -384.796
Base-Backbone interact. energy: -3.492
local terms energy: -379.866590
where:
bonds (distance) C4'-P energy: -72.343
bonds (distance) P-C4' energy: -68.365
flat angles C4'-P-C4' energy: -76.518
flat angles P-C4'-P energy: -56.201
tors. eta vs tors. theta energy: -106.439
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: 2, replica: 2
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1270.897726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.897726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.981628 (E_RNA)
where:
Base-Base interactions energy: -908.382
where: short stacking energy: -382.162
Base-Backbone interact. energy: -0.577
local terms energy: -364.022560
where:
bonds (distance) C4'-P energy: -68.022
bonds (distance) P-C4' energy: -60.069
flat angles C4'-P-C4' energy: -78.630
flat angles P-C4'-P energy: -52.219
tors. eta vs tors. theta energy: -105.082
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: 3, replica: 7
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1222.020908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.020908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.652069 (E_RNA)
where:
Base-Base interactions energy: -864.574
where: short stacking energy: -357.602
Base-Backbone interact. energy: -1.566
local terms energy: -358.512082
where:
bonds (distance) C4'-P energy: -60.555
bonds (distance) P-C4' energy: -68.085
flat angles C4'-P-C4' energy: -70.746
flat angles P-C4'-P energy: -55.415
tors. eta vs tors. theta energy: -103.712
Dist. restrs. and SS energy: 2.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -1209.096476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.096476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.474629 (E_RNA)
where:
Base-Base interactions energy: -860.672
where: short stacking energy: -354.690
Base-Backbone interact. energy: -0.982
local terms energy: -348.821366
where:
bonds (distance) C4'-P energy: -59.208
bonds (distance) P-C4' energy: -59.122
flat angles C4'-P-C4' energy: -76.045
flat angles P-C4'-P energy: -47.892
tors. eta vs tors. theta energy: -106.555
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: 5, replica: 9
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -1168.680209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.680209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.276820 (E_RNA)
where:
Base-Base interactions energy: -839.108
where: short stacking energy: -353.255
Base-Backbone interact. energy: -1.971
local terms energy: -330.197869
where:
bonds (distance) C4'-P energy: -60.803
bonds (distance) P-C4' energy: -50.166
flat angles C4'-P-C4' energy: -75.228
flat angles P-C4'-P energy: -45.568
tors. eta vs tors. theta energy: -98.434
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: 6, replica: 4
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -1142.894768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.894768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.171118 (E_RNA)
where:
Base-Base interactions energy: -824.564
where: short stacking energy: -337.829
Base-Backbone interact. energy: -0.831
local terms energy: -321.924134
where:
bonds (distance) C4'-P energy: -53.819
bonds (distance) P-C4' energy: -58.416
flat angles C4'-P-C4' energy: -70.920
flat angles P-C4'-P energy: -42.309
tors. eta vs tors. theta energy: -96.460
Dist. restrs. and SS energy: 4.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -1128.851154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.851154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.471518 (E_RNA)
where:
Base-Base interactions energy: -803.664
where: short stacking energy: -328.322
Base-Backbone interact. energy: -0.050
local terms energy: -328.116452
where:
bonds (distance) C4'-P energy: -44.002
bonds (distance) P-C4' energy: -66.027
flat angles C4'-P-C4' energy: -74.013
flat angles P-C4'-P energy: -48.483
tors. eta vs tors. theta energy: -95.591
Dist. restrs. and SS energy: 2.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -1058.501081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.501081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.458472 (E_RNA)
where:
Base-Base interactions energy: -776.613
where: short stacking energy: -296.163
Base-Backbone interact. energy: 0.086
local terms energy: -283.931248
where:
bonds (distance) C4'-P energy: -50.984
bonds (distance) P-C4' energy: -54.681
flat angles C4'-P-C4' energy: -51.601
flat angles P-C4'-P energy: -43.446
tors. eta vs tors. theta energy: -83.220
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: 9, replica: 6
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -1027.472745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.472745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.612810 (E_RNA)
where:
Base-Base interactions energy: -745.762
where: short stacking energy: -299.282
Base-Backbone interact. energy: -0.899
local terms energy: -284.675228
where:
bonds (distance) C4'-P energy: -42.453
bonds (distance) P-C4' energy: -57.520
flat angles C4'-P-C4' energy: -59.105
flat angles P-C4'-P energy: -45.632
tors. eta vs tors. theta energy: -79.966
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -951.637650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.637650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.665445 (E_RNA)
where:
Base-Base interactions energy: -680.708
where: short stacking energy: -270.722
Base-Backbone interact. energy: 0.566
local terms energy: -278.523269
where:
bonds (distance) C4'-P energy: -56.217
bonds (distance) P-C4' energy: -60.311
flat angles C4'-P-C4' energy: -47.642
flat angles P-C4'-P energy: -43.152
tors. eta vs tors. theta energy: -71.201
Dist. restrs. and SS energy: 7.028 (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: 3
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1332.486318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.486318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.134547 (E_RNA)
where:
Base-Base interactions energy: -951.697
where: short stacking energy: -389.745
Base-Backbone interact. energy: -3.698
local terms energy: -377.739463
where:
bonds (distance) C4'-P energy: -65.477
bonds (distance) P-C4' energy: -68.383
flat angles C4'-P-C4' energy: -81.017
flat angles P-C4'-P energy: -52.621
tors. eta vs tors. theta energy: -110.241
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1264.429441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.429441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.369988 (E_RNA)
where:
Base-Base interactions energy: -882.835
where: short stacking energy: -360.321
Base-Backbone interact. energy: -2.360
local terms energy: -381.175124
where:
bonds (distance) C4'-P energy: -74.367
bonds (distance) P-C4' energy: -68.822
flat angles C4'-P-C4' energy: -76.712
flat angles P-C4'-P energy: -56.532
tors. eta vs tors. theta energy: -104.742
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: 3, replica: 7
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1253.727757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.727757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.960594 (E_RNA)
where:
Base-Base interactions energy: -865.502
where: short stacking energy: -366.909
Base-Backbone interact. energy: -2.569
local terms energy: -387.889005
where:
bonds (distance) C4'-P energy: -70.392
bonds (distance) P-C4' energy: -76.109
flat angles C4'-P-C4' energy: -74.798
flat angles P-C4'-P energy: -50.353
tors. eta vs tors. theta energy: -116.237
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1207.962779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.962779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.459662 (E_RNA)
where:
Base-Base interactions energy: -852.131
where: short stacking energy: -345.862
Base-Backbone interact. energy: -0.380
local terms energy: -357.948119
where:
bonds (distance) C4'-P energy: -64.326
bonds (distance) P-C4' energy: -64.899
flat angles C4'-P-C4' energy: -76.211
flat angles P-C4'-P energy: -56.948
tors. eta vs tors. theta energy: -95.564
Dist. restrs. and SS energy: 2.497 (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: 9
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1171.509830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.509830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.914259 (E_RNA)
where:
Base-Base interactions energy: -831.960
where: short stacking energy: -342.997
Base-Backbone interact. energy: 0.565
local terms energy: -343.519953
where:
bonds (distance) C4'-P energy: -63.752
bonds (distance) P-C4' energy: -63.024
flat angles C4'-P-C4' energy: -71.348
flat angles P-C4'-P energy: -47.205
tors. eta vs tors. theta energy: -98.190
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: 6, replica: 1
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -1140.659689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.659689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.610261 (E_RNA)
where:
Base-Base interactions energy: -808.545
where: short stacking energy: -329.175
Base-Backbone interact. energy: -0.299
local terms energy: -333.766420
where:
bonds (distance) C4'-P energy: -47.719
bonds (distance) P-C4' energy: -61.188
flat angles C4'-P-C4' energy: -74.670
flat angles P-C4'-P energy: -51.125
tors. eta vs tors. theta energy: -99.065
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: 7, replica: 4
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -1142.831923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.831923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.825841 (E_RNA)
where:
Base-Base interactions energy: -802.780
where: short stacking energy: -315.411
Base-Backbone interact. energy: -0.274
local terms energy: -341.772558
where:
bonds (distance) C4'-P energy: -69.668
bonds (distance) P-C4' energy: -64.411
flat angles C4'-P-C4' energy: -66.029
flat angles P-C4'-P energy: -55.374
tors. eta vs tors. theta energy: -86.291
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -1135.187799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.187799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.033642 (E_RNA)
where:
Base-Base interactions energy: -826.507
where: short stacking energy: -326.160
Base-Backbone interact. energy: -1.033
local terms energy: -309.493578
where:
bonds (distance) C4'-P energy: -55.037
bonds (distance) P-C4' energy: -61.231
flat angles C4'-P-C4' energy: -69.560
flat angles P-C4'-P energy: -35.763
tors. eta vs tors. theta energy: -87.903
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -1046.743388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.743388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.121759 (E_RNA)
where:
Base-Base interactions energy: -768.495
where: short stacking energy: -305.513
Base-Backbone interact. energy: -0.407
local terms energy: -280.219480
where:
bonds (distance) C4'-P energy: -46.405
bonds (distance) P-C4' energy: -48.298
flat angles C4'-P-C4' energy: -62.039
flat angles P-C4'-P energy: -34.956
tors. eta vs tors. theta energy: -88.522
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: 10, replica: 10
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -974.426726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.426726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.359982 (E_RNA)
where:
Base-Base interactions energy: -696.425
where: short stacking energy: -276.071
Base-Backbone interact. energy: -1.329
local terms energy: -282.606347
where:
bonds (distance) C4'-P energy: -46.568
bonds (distance) P-C4' energy: -61.072
flat angles C4'-P-C4' energy: -57.374
flat angles P-C4'-P energy: -47.827
tors. eta vs tors. theta energy: -69.765
Dist. restrs. and SS energy: 5.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1350.696127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.696127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.023635 (E_RNA)
where:
Base-Base interactions energy: -962.641
where: short stacking energy: -383.941
Base-Backbone interact. energy: -1.389
local terms energy: -388.993355
where:
bonds (distance) C4'-P energy: -65.778
bonds (distance) P-C4' energy: -70.270
flat angles C4'-P-C4' energy: -78.573
flat angles P-C4'-P energy: -64.183
tors. eta vs tors. theta energy: -110.190
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1271.131490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.131490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.950441 (E_RNA)
where:
Base-Base interactions energy: -913.213
where: short stacking energy: -362.971
Base-Backbone interact. energy: -0.563
local terms energy: -359.174965
where:
bonds (distance) C4'-P energy: -61.715
bonds (distance) P-C4' energy: -56.470
flat angles C4'-P-C4' energy: -84.706
flat angles P-C4'-P energy: -46.566
tors. eta vs tors. theta energy: -109.717
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1224.784939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.784939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.770359 (E_RNA)
where:
Base-Base interactions energy: -861.034
where: short stacking energy: -361.542
Base-Backbone interact. energy: -1.140
local terms energy: -365.595857
where:
bonds (distance) C4'-P energy: -61.618
bonds (distance) P-C4' energy: -67.713
flat angles C4'-P-C4' energy: -74.916
flat angles P-C4'-P energy: -54.307
tors. eta vs tors. theta energy: -107.042
Dist. restrs. and SS energy: 2.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1227.299362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.299362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.996031 (E_RNA)
where:
Base-Base interactions energy: -874.644
where: short stacking energy: -361.237
Base-Backbone interact. energy: 0.988
local terms energy: -355.339504
where:
bonds (distance) C4'-P energy: -57.260
bonds (distance) P-C4' energy: -63.696
flat angles C4'-P-C4' energy: -77.008
flat angles P-C4'-P energy: -51.928
tors. eta vs tors. theta energy: -105.447
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1182.197702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.197702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.493540 (E_RNA)
where:
Base-Base interactions energy: -828.457
where: short stacking energy: -354.941
Base-Backbone interact. energy: -0.564
local terms energy: -356.473104
where:
bonds (distance) C4'-P energy: -57.753
bonds (distance) P-C4' energy: -66.806
flat angles C4'-P-C4' energy: -73.845
flat angles P-C4'-P energy: -57.990
tors. eta vs tors. theta energy: -100.079
Dist. restrs. and SS energy: 3.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -1142.767909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.767909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.757058 (E_RNA)
where:
Base-Base interactions energy: -817.410
where: short stacking energy: -335.976
Base-Backbone interact. energy: -1.757
local terms energy: -325.589715
where:
bonds (distance) C4'-P energy: -50.118
bonds (distance) P-C4' energy: -62.386
flat angles C4'-P-C4' energy: -72.918
flat angles P-C4'-P energy: -45.761
tors. eta vs tors. theta energy: -94.406
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -1099.138436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.138436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.415901 (E_RNA)
where:
Base-Base interactions energy: -794.289
where: short stacking energy: -312.812
Base-Backbone interact. energy: -1.888
local terms energy: -305.238650
where:
bonds (distance) C4'-P energy: -55.566
bonds (distance) P-C4' energy: -46.206
flat angles C4'-P-C4' energy: -62.030
flat angles P-C4'-P energy: -51.479
tors. eta vs tors. theta energy: -89.957
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -1094.567284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.567284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.030759 (E_RNA)
where:
Base-Base interactions energy: -801.232
where: short stacking energy: -311.109
Base-Backbone interact. energy: 0.744
local terms energy: -296.543040
where:
bonds (distance) C4'-P energy: -50.658
bonds (distance) P-C4' energy: -44.119
flat angles C4'-P-C4' energy: -61.819
flat angles P-C4'-P energy: -46.486
tors. eta vs tors. theta energy: -93.461
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: 9, replica: 6
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -1058.585171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.585171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.595741 (E_RNA)
where:
Base-Base interactions energy: -770.954
where: short stacking energy: -306.519
Base-Backbone interact. energy: 2.089
local terms energy: -293.730967
where:
bonds (distance) C4'-P energy: -51.593
bonds (distance) P-C4' energy: -50.912
flat angles C4'-P-C4' energy: -66.751
flat angles P-C4'-P energy: -41.554
tors. eta vs tors. theta energy: -82.921
Dist. restrs. and SS energy: 4.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -937.084654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.084654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.396128 (E_RNA)
where:
Base-Base interactions energy: -687.439
where: short stacking energy: -275.408
Base-Backbone interact. energy: -0.204
local terms energy: -257.753192
where:
bonds (distance) C4'-P energy: -43.580
bonds (distance) P-C4' energy: -42.021
flat angles C4'-P-C4' energy: -62.540
flat angles P-C4'-P energy: -36.837
tors. eta vs tors. theta energy: -72.775
Dist. restrs. and SS energy: 8.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1358.566433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.566433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.175397 (E_RNA)
where:
Base-Base interactions energy: -974.121
where: short stacking energy: -382.386
Base-Backbone interact. energy: -2.233
local terms energy: -383.820672
where:
bonds (distance) C4'-P energy: -65.913
bonds (distance) P-C4' energy: -69.184
flat angles C4'-P-C4' energy: -78.206
flat angles P-C4'-P energy: -60.512
tors. eta vs tors. theta energy: -110.006
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1273.606270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.606270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.552830 (E_RNA)
where:
Base-Base interactions energy: -896.927
where: short stacking energy: -382.706
Base-Backbone interact. energy: -0.642
local terms energy: -379.983443
where:
bonds (distance) C4'-P energy: -64.411
bonds (distance) P-C4' energy: -62.307
flat angles C4'-P-C4' energy: -78.245
flat angles P-C4'-P energy: -61.311
tors. eta vs tors. theta energy: -113.709
Dist. restrs. and SS energy: 3.947 (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: 2
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1247.356433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.356433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.552481 (E_RNA)
where:
Base-Base interactions energy: -870.022
where: short stacking energy: -338.941
Base-Backbone interact. energy: 0.015
local terms energy: -379.544826
where:
bonds (distance) C4'-P energy: -65.129
bonds (distance) P-C4' energy: -75.406
flat angles C4'-P-C4' energy: -76.626
flat angles P-C4'-P energy: -56.189
tors. eta vs tors. theta energy: -106.194
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1239.428608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.428608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.595381 (E_RNA)
where:
Base-Base interactions energy: -873.966
where: short stacking energy: -368.331
Base-Backbone interact. energy: -1.252
local terms energy: -366.377047
where:
bonds (distance) C4'-P energy: -58.302
bonds (distance) P-C4' energy: -67.653
flat angles C4'-P-C4' energy: -73.567
flat angles P-C4'-P energy: -54.441
tors. eta vs tors. theta energy: -112.414
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: 1
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1152.477188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.477188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.521975 (E_RNA)
where:
Base-Base interactions energy: -817.754
where: short stacking energy: -333.023
Base-Backbone interact. energy: -0.397
local terms energy: -337.370626
where:
bonds (distance) C4'-P energy: -59.798
bonds (distance) P-C4' energy: -59.552
flat angles C4'-P-C4' energy: -69.302
flat angles P-C4'-P energy: -49.626
tors. eta vs tors. theta energy: -99.092
Dist. restrs. and SS energy: 3.045 (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: 8
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -1112.953933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.953933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.977537 (E_RNA)
where:
Base-Base interactions energy: -780.264
where: short stacking energy: -326.912
Base-Backbone interact. energy: 3.519
local terms energy: -338.233196
where:
bonds (distance) C4'-P energy: -61.690
bonds (distance) P-C4' energy: -69.687
flat angles C4'-P-C4' energy: -73.915
flat angles P-C4'-P energy: -44.490
tors. eta vs tors. theta energy: -88.451
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: 7, replica: 9
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -1129.463288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.463288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.593293 (E_RNA)
where:
Base-Base interactions energy: -816.220
where: short stacking energy: -330.695
Base-Backbone interact. energy: 5.109
local terms energy: -320.481739
where:
bonds (distance) C4'-P energy: -62.890
bonds (distance) P-C4' energy: -45.667
flat angles C4'-P-C4' energy: -68.173
flat angles P-C4'-P energy: -51.075
tors. eta vs tors. theta energy: -92.677
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: 8, replica: 4
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -1089.202332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.202332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.507575 (E_RNA)
where:
Base-Base interactions energy: -789.275
where: short stacking energy: -319.444
Base-Backbone interact. energy: -0.157
local terms energy: -306.390208
where:
bonds (distance) C4'-P energy: -51.138
bonds (distance) P-C4' energy: -57.198
flat angles C4'-P-C4' energy: -67.196
flat angles P-C4'-P energy: -33.145
tors. eta vs tors. theta energy: -97.714
Dist. restrs. and SS energy: 5.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -1041.851367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.851367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.353431 (E_RNA)
where:
Base-Base interactions energy: -770.549
where: short stacking energy: -312.099
Base-Backbone interact. energy: -0.875
local terms energy: -273.928849
where:
bonds (distance) C4'-P energy: -41.850
bonds (distance) P-C4' energy: -49.460
flat angles C4'-P-C4' energy: -54.082
flat angles P-C4'-P energy: -36.769
tors. eta vs tors. theta energy: -91.768
Dist. restrs. and SS energy: 3.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -957.246968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.246968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.172427 (E_RNA)
where:
Base-Base interactions energy: -686.029
where: short stacking energy: -262.244
Base-Backbone interact. energy: -0.215
local terms energy: -278.928917
where:
bonds (distance) C4'-P energy: -44.074
bonds (distance) P-C4' energy: -60.694
flat angles C4'-P-C4' energy: -59.968
flat angles P-C4'-P energy: -46.323
tors. eta vs tors. theta energy: -67.871
Dist. restrs. and SS energy: 7.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1341.560554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.560554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.836913 (E_RNA)
where:
Base-Base interactions energy: -959.183
where: short stacking energy: -388.202
Base-Backbone interact. energy: -3.101
local terms energy: -381.552986
where:
bonds (distance) C4'-P energy: -61.052
bonds (distance) P-C4' energy: -67.904
flat angles C4'-P-C4' energy: -76.355
flat angles P-C4'-P energy: -62.089
tors. eta vs tors. theta energy: -114.153
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: 2, replica: 7
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1262.140906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.140906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.213790 (E_RNA)
where:
Base-Base interactions energy: -899.888
where: short stacking energy: -373.797
Base-Backbone interact. energy: -0.078
local terms energy: -364.247028
where:
bonds (distance) C4'-P energy: -63.756
bonds (distance) P-C4' energy: -67.016
flat angles C4'-P-C4' energy: -62.542
flat angles P-C4'-P energy: -57.119
tors. eta vs tors. theta energy: -113.814
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1256.005191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.005191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.867296 (E_RNA)
where:
Base-Base interactions energy: -897.492
where: short stacking energy: -375.219
Base-Backbone interact. energy: -1.190
local terms energy: -360.743323
where:
bonds (distance) C4'-P energy: -61.956
bonds (distance) P-C4' energy: -64.874
flat angles C4'-P-C4' energy: -80.015
flat angles P-C4'-P energy: -48.522
tors. eta vs tors. theta energy: -105.376
Dist. restrs. and SS energy: 2.862 (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: 2
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1201.091566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.091566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.310130 (E_RNA)
where:
Base-Base interactions energy: -860.989
where: short stacking energy: -333.993
Base-Backbone interact. energy: -0.041
local terms energy: -342.279818
where:
bonds (distance) C4'-P energy: -62.787
bonds (distance) P-C4' energy: -66.560
flat angles C4'-P-C4' energy: -71.893
flat angles P-C4'-P energy: -42.363
tors. eta vs tors. theta energy: -98.677
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: 1
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1190.335238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.335238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.585382 (E_RNA)
where:
Base-Base interactions energy: -854.526
where: short stacking energy: -354.600
Base-Backbone interact. energy: -0.046
local terms energy: -337.013647
where:
bonds (distance) C4'-P energy: -60.155
bonds (distance) P-C4' energy: -52.585
flat angles C4'-P-C4' energy: -69.330
flat angles P-C4'-P energy: -48.775
tors. eta vs tors. theta energy: -106.169
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -1129.812645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.812645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.432884 (E_RNA)
where:
Base-Base interactions energy: -817.295
where: short stacking energy: -332.311
Base-Backbone interact. energy: -0.326
local terms energy: -313.811987
where:
bonds (distance) C4'-P energy: -68.875
bonds (distance) P-C4' energy: -53.703
flat angles C4'-P-C4' energy: -61.254
flat angles P-C4'-P energy: -42.922
tors. eta vs tors. theta energy: -87.059
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -1093.695614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.695614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.525670 (E_RNA)
where:
Base-Base interactions energy: -792.497
where: short stacking energy: -318.324
Base-Backbone interact. energy: -0.367
local terms energy: -302.661778
where:
bonds (distance) C4'-P energy: -59.786
bonds (distance) P-C4' energy: -64.052
flat angles C4'-P-C4' energy: -58.592
flat angles P-C4'-P energy: -33.595
tors. eta vs tors. theta energy: -86.637
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -1098.154621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.154621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.846862 (E_RNA)
where:
Base-Base interactions energy: -789.749
where: short stacking energy: -317.107
Base-Backbone interact. energy: -0.571
local terms energy: -312.526707
where:
bonds (distance) C4'-P energy: -55.367
bonds (distance) P-C4' energy: -61.520
flat angles C4'-P-C4' energy: -65.741
flat angles P-C4'-P energy: -45.924
tors. eta vs tors. theta energy: -83.975
Dist. restrs. and SS energy: 4.692 (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: 6
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -1024.660461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.660461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.739661 (E_RNA)
where:
Base-Base interactions energy: -745.648
where: short stacking energy: -305.628
Base-Backbone interact. energy: -0.430
local terms energy: -283.661675
where:
bonds (distance) C4'-P energy: -43.451
bonds (distance) P-C4' energy: -47.603
flat angles C4'-P-C4' energy: -73.545
flat angles P-C4'-P energy: -33.602
tors. eta vs tors. theta energy: -85.461
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: 10, replica: 10
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -965.685328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.685328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.445572 (E_RNA)
where:
Base-Base interactions energy: -692.841
where: short stacking energy: -255.170
Base-Backbone interact. energy: -2.290
local terms energy: -274.314327
where:
bonds (distance) C4'-P energy: -51.340
bonds (distance) P-C4' energy: -58.122
flat angles C4'-P-C4' energy: -64.755
flat angles P-C4'-P energy: -38.070
tors. eta vs tors. theta energy: -62.027
Dist. restrs. and SS energy: 3.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1349.216444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.216444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.376217 (E_RNA)
where:
Base-Base interactions energy: -957.386
where: short stacking energy: -379.072
Base-Backbone interact. energy: -2.446
local terms energy: -391.543811
where:
bonds (distance) C4'-P energy: -70.806
bonds (distance) P-C4' energy: -68.065
flat angles C4'-P-C4' energy: -82.606
flat angles P-C4'-P energy: -59.501
tors. eta vs tors. theta energy: -110.566
Dist. restrs. and SS energy: 2.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1296.555788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.555788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.722572 (E_RNA)
where:
Base-Base interactions energy: -924.543
where: short stacking energy: -370.070
Base-Backbone interact. energy: -2.256
local terms energy: -370.924104
where:
bonds (distance) C4'-P energy: -63.917
bonds (distance) P-C4' energy: -64.098
flat angles C4'-P-C4' energy: -77.795
flat angles P-C4'-P energy: -55.033
tors. eta vs tors. theta energy: -110.080
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1247.027918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.027918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.453794 (E_RNA)
where:
Base-Base interactions energy: -881.129
where: short stacking energy: -363.134
Base-Backbone interact. energy: -1.162
local terms energy: -367.163081
where:
bonds (distance) C4'-P energy: -67.151
bonds (distance) P-C4' energy: -69.261
flat angles C4'-P-C4' energy: -70.828
flat angles P-C4'-P energy: -53.909
tors. eta vs tors. theta energy: -106.014
Dist. restrs. and SS energy: 2.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -1219.404491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.404491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.305029 (E_RNA)
where:
Base-Base interactions energy: -878.574
where: short stacking energy: -354.909
Base-Backbone interact. energy: -0.699
local terms energy: -342.032521
where:
bonds (distance) C4'-P energy: -64.237
bonds (distance) P-C4' energy: -56.863
flat angles C4'-P-C4' energy: -65.291
flat angles P-C4'-P energy: -52.495
tors. eta vs tors. theta energy: -103.146
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1172.957526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.957526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.370337 (E_RNA)
where:
Base-Base interactions energy: -818.113
where: short stacking energy: -332.743
Base-Backbone interact. energy: -0.452
local terms energy: -356.804822
where:
bonds (distance) C4'-P energy: -72.773
bonds (distance) P-C4' energy: -66.346
flat angles C4'-P-C4' energy: -69.135
flat angles P-C4'-P energy: -45.559
tors. eta vs tors. theta energy: -102.992
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -1133.520203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.520203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.515648 (E_RNA)
where:
Base-Base interactions energy: -808.316
where: short stacking energy: -326.048
Base-Backbone interact. energy: 0.457
local terms energy: -326.656729
where:
bonds (distance) C4'-P energy: -63.147
bonds (distance) P-C4' energy: -59.774
flat angles C4'-P-C4' energy: -60.017
flat angles P-C4'-P energy: -49.980
tors. eta vs tors. theta energy: -93.738
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -1094.617684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.617684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.019435 (E_RNA)
where:
Base-Base interactions energy: -780.099
where: short stacking energy: -308.485
Base-Backbone interact. energy: -0.384
local terms energy: -317.536433
where:
bonds (distance) C4'-P energy: -53.443
bonds (distance) P-C4' energy: -61.232
flat angles C4'-P-C4' energy: -74.122
flat angles P-C4'-P energy: -43.117
tors. eta vs tors. theta energy: -85.623
Dist. restrs. and SS energy: 3.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -1108.327808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.327808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.962385 (E_RNA)
where:
Base-Base interactions energy: -778.867
where: short stacking energy: -317.486
Base-Backbone interact. energy: -0.949
local terms energy: -330.146402
where:
bonds (distance) C4'-P energy: -71.034
bonds (distance) P-C4' energy: -59.607
flat angles C4'-P-C4' energy: -54.961
flat angles P-C4'-P energy: -49.377
tors. eta vs tors. theta energy: -95.167
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -1050.328017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.328017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.246985 (E_RNA)
where:
Base-Base interactions energy: -749.172
where: short stacking energy: -302.084
Base-Backbone interact. energy: -0.835
local terms energy: -302.239293
where:
bonds (distance) C4'-P energy: -48.883
bonds (distance) P-C4' energy: -68.774
flat angles C4'-P-C4' energy: -62.284
flat angles P-C4'-P energy: -40.119
tors. eta vs tors. theta energy: -82.180
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: 10, replica: 10
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -969.377766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.377766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.491328 (E_RNA)
where:
Base-Base interactions energy: -706.863
where: short stacking energy: -289.252
Base-Backbone interact. energy: -0.990
local terms energy: -265.295211
where:
bonds (distance) C4'-P energy: -48.348
bonds (distance) P-C4' energy: -54.940
flat angles C4'-P-C4' energy: -46.794
flat angles P-C4'-P energy: -44.717
tors. eta vs tors. theta energy: -70.497
Dist. restrs. and SS energy: 3.114 (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: 3
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1330.233477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.233477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.211092 (E_RNA)
where:
Base-Base interactions energy: -940.796
where: short stacking energy: -370.455
Base-Backbone interact. energy: -4.677
local terms energy: -386.738000
where:
bonds (distance) C4'-P energy: -72.578
bonds (distance) P-C4' energy: -71.963
flat angles C4'-P-C4' energy: -82.588
flat angles P-C4'-P energy: -58.132
tors. eta vs tors. theta energy: -101.478
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: 2, replica: 5
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1268.510592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.510592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.580049 (E_RNA)
where:
Base-Base interactions energy: -903.173
where: short stacking energy: -362.805
Base-Backbone interact. energy: -0.839
local terms energy: -365.568058
where:
bonds (distance) C4'-P energy: -63.121
bonds (distance) P-C4' energy: -56.605
flat angles C4'-P-C4' energy: -79.109
flat angles P-C4'-P energy: -57.068
tors. eta vs tors. theta energy: -109.664
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: 3, replica: 7
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1249.238061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.238061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.600121 (E_RNA)
where:
Base-Base interactions energy: -879.601
where: short stacking energy: -357.925
Base-Backbone interact. energy: -2.465
local terms energy: -369.533999
where:
bonds (distance) C4'-P energy: -67.204
bonds (distance) P-C4' energy: -69.769
flat angles C4'-P-C4' energy: -75.692
flat angles P-C4'-P energy: -52.897
tors. eta vs tors. theta energy: -103.972
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1203.111772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.111772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.178114 (E_RNA)
where:
Base-Base interactions energy: -852.471
where: short stacking energy: -350.331
Base-Backbone interact. energy: -1.262
local terms energy: -351.445545
where:
bonds (distance) C4'-P energy: -63.485
bonds (distance) P-C4' energy: -64.711
flat angles C4'-P-C4' energy: -71.141
flat angles P-C4'-P energy: -51.841
tors. eta vs tors. theta energy: -100.268
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -1164.602424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.602424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.741192 (E_RNA)
where:
Base-Base interactions energy: -830.598
where: short stacking energy: -342.456
Base-Backbone interact. energy: -1.632
local terms energy: -333.510623
where:
bonds (distance) C4'-P energy: -54.377
bonds (distance) P-C4' energy: -49.679
flat angles C4'-P-C4' energy: -79.409
flat angles P-C4'-P energy: -49.344
tors. eta vs tors. theta energy: -100.701
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: 6, replica: 8
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -1145.285860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.285860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.967317 (E_RNA)
where:
Base-Base interactions energy: -813.171
where: short stacking energy: -342.198
Base-Backbone interact. energy: -1.178
local terms energy: -332.618325
where:
bonds (distance) C4'-P energy: -49.893
bonds (distance) P-C4' energy: -68.038
flat angles C4'-P-C4' energy: -68.409
flat angles P-C4'-P energy: -49.286
tors. eta vs tors. theta energy: -96.993
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -1107.701115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.701115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.013859 (E_RNA)
where:
Base-Base interactions energy: -803.650
where: short stacking energy: -339.934
Base-Backbone interact. energy: -1.083
local terms energy: -306.281073
where:
bonds (distance) C4'-P energy: -48.571
bonds (distance) P-C4' energy: -55.059
flat angles C4'-P-C4' energy: -71.394
flat angles P-C4'-P energy: -34.256
tors. eta vs tors. theta energy: -97.001
Dist. restrs. and SS energy: 3.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -1091.891159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.891159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.741493 (E_RNA)
where:
Base-Base interactions energy: -774.194
where: short stacking energy: -318.653
Base-Backbone interact. energy: -1.482
local terms energy: -320.065397
where:
bonds (distance) C4'-P energy: -66.703
bonds (distance) P-C4' energy: -51.291
flat angles C4'-P-C4' energy: -63.732
flat angles P-C4'-P energy: -47.670
tors. eta vs tors. theta energy: -90.669
Dist. restrs. and SS energy: 3.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -997.551183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.551183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.478040 (E_RNA)
where:
Base-Base interactions energy: -713.078
where: short stacking energy: -287.230
Base-Backbone interact. energy: -2.472
local terms energy: -290.928374
where:
bonds (distance) C4'-P energy: -62.278
bonds (distance) P-C4' energy: -52.743
flat angles C4'-P-C4' energy: -66.370
flat angles P-C4'-P energy: -32.561
tors. eta vs tors. theta energy: -76.977
Dist. restrs. and SS energy: 8.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -994.628757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.628757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.842486 (E_RNA)
where:
Base-Base interactions energy: -723.369
where: short stacking energy: -291.820
Base-Backbone interact. energy: -1.076
local terms energy: -274.397561
where:
bonds (distance) C4'-P energy: -47.339
bonds (distance) P-C4' energy: -59.380
flat angles C4'-P-C4' energy: -60.975
flat angles P-C4'-P energy: -31.968
tors. eta vs tors. theta energy: -74.736
Dist. restrs. and SS energy: 4.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1347.246163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.246163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.776828 (E_RNA)
where:
Base-Base interactions energy: -967.880
where: short stacking energy: -386.469
Base-Backbone interact. energy: -1.549
local terms energy: -380.347240
where:
bonds (distance) C4'-P energy: -67.066
bonds (distance) P-C4' energy: -65.742
flat angles C4'-P-C4' energy: -83.755
flat angles P-C4'-P energy: -55.258
tors. eta vs tors. theta energy: -108.525
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1277.444798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.444798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.437137 (E_RNA)
where:
Base-Base interactions energy: -930.361
where: short stacking energy: -385.382
Base-Backbone interact. energy: 0.658
local terms energy: -349.734748
where:
bonds (distance) C4'-P energy: -59.176
bonds (distance) P-C4' energy: -68.692
flat angles C4'-P-C4' energy: -75.061
flat angles P-C4'-P energy: -43.584
tors. eta vs tors. theta energy: -103.222
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1254.163663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.163663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.972075 (E_RNA)
where:
Base-Base interactions energy: -878.209
where: short stacking energy: -363.932
Base-Backbone interact. energy: -0.890
local terms energy: -376.872819
where:
bonds (distance) C4'-P energy: -63.573
bonds (distance) P-C4' energy: -67.319
flat angles C4'-P-C4' energy: -77.702
flat angles P-C4'-P energy: -55.202
tors. eta vs tors. theta energy: -113.077
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1214.523386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.523386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.396474 (E_RNA)
where:
Base-Base interactions energy: -874.539
where: short stacking energy: -367.904
Base-Backbone interact. energy: -0.997
local terms energy: -340.860877
where:
bonds (distance) C4'-P energy: -51.660
bonds (distance) P-C4' energy: -58.672
flat angles C4'-P-C4' energy: -70.890
flat angles P-C4'-P energy: -54.967
tors. eta vs tors. theta energy: -104.672
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: 5, replica: 1
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -1166.465354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.465354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.111085 (E_RNA)
where:
Base-Base interactions energy: -832.718
where: short stacking energy: -346.548
Base-Backbone interact. energy: -0.041
local terms energy: -335.352420
where:
bonds (distance) C4'-P energy: -59.895
bonds (distance) P-C4' energy: -66.725
flat angles C4'-P-C4' energy: -70.318
flat angles P-C4'-P energy: -44.238
tors. eta vs tors. theta energy: -94.177
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: 6, replica: 8
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -1116.713614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.713614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.645326 (E_RNA)
where:
Base-Base interactions energy: -809.817
where: short stacking energy: -330.860
Base-Backbone interact. energy: -2.303
local terms energy: -305.525176
where:
bonds (distance) C4'-P energy: -55.608
bonds (distance) P-C4' energy: -51.111
flat angles C4'-P-C4' energy: -65.134
flat angles P-C4'-P energy: -46.107
tors. eta vs tors. theta energy: -87.564
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: 9
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -1121.856823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.856823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.755169 (E_RNA)
where:
Base-Base interactions energy: -802.496
where: short stacking energy: -323.069
Base-Backbone interact. energy: -0.924
local terms energy: -320.335124
where:
bonds (distance) C4'-P energy: -65.712
bonds (distance) P-C4' energy: -55.804
flat angles C4'-P-C4' energy: -65.154
flat angles P-C4'-P energy: -45.475
tors. eta vs tors. theta energy: -88.190
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -1048.668394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.668394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.683585 (E_RNA)
where:
Base-Base interactions energy: -741.326
where: short stacking energy: -295.137
Base-Backbone interact. energy: -1.733
local terms energy: -309.624392
where:
bonds (distance) C4'-P energy: -53.701
bonds (distance) P-C4' energy: -65.486
flat angles C4'-P-C4' energy: -55.831
flat angles P-C4'-P energy: -44.355
tors. eta vs tors. theta energy: -90.252
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: 9, replica: 4
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -1048.288009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.288009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.911715 (E_RNA)
where:
Base-Base interactions energy: -764.690
where: short stacking energy: -292.473
Base-Backbone interact. energy: -0.337
local terms energy: -285.884874
where:
bonds (distance) C4'-P energy: -48.989
bonds (distance) P-C4' energy: -48.644
flat angles C4'-P-C4' energy: -64.241
flat angles P-C4'-P energy: -28.361
tors. eta vs tors. theta energy: -95.650
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: 10, replica: 6
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -1007.097538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.097538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.604274 (E_RNA)
where:
Base-Base interactions energy: -734.084
where: short stacking energy: -285.891
Base-Backbone interact. energy: -1.371
local terms energy: -276.149103
where:
bonds (distance) C4'-P energy: -49.655
bonds (distance) P-C4' energy: -52.973
flat angles C4'-P-C4' energy: -57.613
flat angles P-C4'-P energy: -37.199
tors. eta vs tors. theta energy: -78.710
Dist. restrs. and SS energy: 4.507 (S_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: 294
Temperature: 0.900000
Total energy: -1342.167941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.167941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.486134 (E_RNA)
where:
Base-Base interactions energy: -951.279
where: short stacking energy: -386.622
Base-Backbone interact. energy: -1.744
local terms energy: -391.464042
where:
bonds (distance) C4'-P energy: -71.392
bonds (distance) P-C4' energy: -66.403
flat angles C4'-P-C4' energy: -81.929
flat angles P-C4'-P energy: -63.339
tors. eta vs tors. theta energy: -108.401
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1280.796062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.796062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.019389 (E_RNA)
where:
Base-Base interactions energy: -923.544
where: short stacking energy: -375.492
Base-Backbone interact. energy: -1.337
local terms energy: -358.139236
where:
bonds (distance) C4'-P energy: -65.339
bonds (distance) P-C4' energy: -59.558
flat angles C4'-P-C4' energy: -69.826
flat angles P-C4'-P energy: -54.419
tors. eta vs tors. theta energy: -108.998
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1239.964949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.964949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.413082 (E_RNA)
where:
Base-Base interactions energy: -872.360
where: short stacking energy: -366.664
Base-Backbone interact. energy: -0.989
local terms energy: -369.064582
where:
bonds (distance) C4'-P energy: -62.425
bonds (distance) P-C4' energy: -71.731
flat angles C4'-P-C4' energy: -72.520
flat angles P-C4'-P energy: -52.008
tors. eta vs tors. theta energy: -110.380
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1234.898202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.898202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.567915 (E_RNA)
where:
Base-Base interactions energy: -870.518
where: short stacking energy: -354.591
Base-Backbone interact. energy: -1.559
local terms energy: -364.491646
where:
bonds (distance) C4'-P energy: -63.136
bonds (distance) P-C4' energy: -61.564
flat angles C4'-P-C4' energy: -77.738
flat angles P-C4'-P energy: -55.720
tors. eta vs tors. theta energy: -106.334
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -1145.313556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.313556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.611753 (E_RNA)
where:
Base-Base interactions energy: -825.362
where: short stacking energy: -337.340
Base-Backbone interact. energy: -0.468
local terms energy: -320.781245
where:
bonds (distance) C4'-P energy: -61.609
bonds (distance) P-C4' energy: -55.812
flat angles C4'-P-C4' energy: -70.678
flat angles P-C4'-P energy: -46.484
tors. eta vs tors. theta energy: -86.199
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -1144.376355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.376355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.965997 (E_RNA)
where:
Base-Base interactions energy: -830.894
where: short stacking energy: -333.871
Base-Backbone interact. energy: -0.616
local terms energy: -316.455804
where:
bonds (distance) C4'-P energy: -57.339
bonds (distance) P-C4' energy: -56.366
flat angles C4'-P-C4' energy: -71.350
flat angles P-C4'-P energy: -41.060
tors. eta vs tors. theta energy: -90.340
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -1116.624457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.624457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.565312 (E_RNA)
where:
Base-Base interactions energy: -790.419
where: short stacking energy: -310.172
Base-Backbone interact. energy: -0.467
local terms energy: -330.641668
where:
bonds (distance) C4'-P energy: -61.515
bonds (distance) P-C4' energy: -67.596
flat angles C4'-P-C4' energy: -65.254
flat angles P-C4'-P energy: -42.828
tors. eta vs tors. theta energy: -93.448
Dist. restrs. and SS energy: 3.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -1058.615128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.615128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.536475 (E_RNA)
where:
Base-Base interactions energy: -759.032
where: short stacking energy: -322.362
Base-Backbone interact. energy: -1.206
local terms energy: -302.297745
where:
bonds (distance) C4'-P energy: -54.913
bonds (distance) P-C4' energy: -59.882
flat angles C4'-P-C4' energy: -63.386
flat angles P-C4'-P energy: -44.716
tors. eta vs tors. theta energy: -79.401
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: 9, replica: 6
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -1050.647767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.647767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.696389 (E_RNA)
where:
Base-Base interactions energy: -757.682
where: short stacking energy: -302.287
Base-Backbone interact. energy: -0.977
local terms energy: -294.037283
where:
bonds (distance) C4'-P energy: -41.831
bonds (distance) P-C4' energy: -60.465
flat angles C4'-P-C4' energy: -65.937
flat angles P-C4'-P energy: -40.024
tors. eta vs tors. theta energy: -85.780
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -990.395971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.395971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.208394 (E_RNA)
where:
Base-Base interactions energy: -713.982
where: short stacking energy: -293.243
Base-Backbone interact. energy: -0.958
local terms energy: -287.268151
where:
bonds (distance) C4'-P energy: -51.272
bonds (distance) P-C4' energy: -45.809
flat angles C4'-P-C4' energy: -64.821
flat angles P-C4'-P energy: -39.738
tors. eta vs tors. theta energy: -85.628
Dist. restrs. and SS energy: 11.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1319.689029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.689029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.002676 (E_RNA)
where:
Base-Base interactions energy: -948.559
where: short stacking energy: -354.024
Base-Backbone interact. energy: -1.106
local terms energy: -371.338109
where:
bonds (distance) C4'-P energy: -66.271
bonds (distance) P-C4' energy: -74.927
flat angles C4'-P-C4' energy: -71.676
flat angles P-C4'-P energy: -57.764
tors. eta vs tors. theta energy: -100.699
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1271.811455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.811455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.886916 (E_RNA)
where:
Base-Base interactions energy: -904.713
where: short stacking energy: -368.200
Base-Backbone interact. energy: -2.148
local terms energy: -368.025631
where:
bonds (distance) C4'-P energy: -64.106
bonds (distance) P-C4' energy: -68.741
flat angles C4'-P-C4' energy: -79.718
flat angles P-C4'-P energy: -49.580
tors. eta vs tors. theta energy: -105.881
Dist. restrs. and SS energy: 3.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1248.077183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.077183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.384427 (E_RNA)
where:
Base-Base interactions energy: -894.444
where: short stacking energy: -369.195
Base-Backbone interact. energy: -2.296
local terms energy: -353.644865
where:
bonds (distance) C4'-P energy: -62.978
bonds (distance) P-C4' energy: -73.872
flat angles C4'-P-C4' energy: -68.213
flat angles P-C4'-P energy: -47.789
tors. eta vs tors. theta energy: -100.793
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1219.013592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.013592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.793382 (E_RNA)
where:
Base-Base interactions energy: -874.955
where: short stacking energy: -354.806
Base-Backbone interact. energy: -1.760
local terms energy: -344.078951
where:
bonds (distance) C4'-P energy: -64.152
bonds (distance) P-C4' energy: -42.785
flat angles C4'-P-C4' energy: -76.335
flat angles P-C4'-P energy: -57.404
tors. eta vs tors. theta energy: -103.403
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: 5, replica: 8
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -1160.941687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.941687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.174120 (E_RNA)
where:
Base-Base interactions energy: -827.892
where: short stacking energy: -341.332
Base-Backbone interact. energy: 2.582
local terms energy: -337.864272
where:
bonds (distance) C4'-P energy: -51.630
bonds (distance) P-C4' energy: -64.539
flat angles C4'-P-C4' energy: -69.473
flat angles P-C4'-P energy: -50.019
tors. eta vs tors. theta energy: -102.204
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: 1
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -1136.176809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.176809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.920230 (E_RNA)
where:
Base-Base interactions energy: -796.323
where: short stacking energy: -316.764
Base-Backbone interact. energy: -0.341
local terms energy: -342.256730
where:
bonds (distance) C4'-P energy: -61.779
bonds (distance) P-C4' energy: -60.293
flat angles C4'-P-C4' energy: -74.252
flat angles P-C4'-P energy: -47.746
tors. eta vs tors. theta energy: -98.186
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: 7, replica: 9
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -1117.880739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.880739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.743562 (E_RNA)
where:
Base-Base interactions energy: -787.685
where: short stacking energy: -335.250
Base-Backbone interact. energy: -0.975
local terms energy: -333.606918
where:
bonds (distance) C4'-P energy: -57.250
bonds (distance) P-C4' energy: -67.186
flat angles C4'-P-C4' energy: -68.325
flat angles P-C4'-P energy: -48.335
tors. eta vs tors. theta energy: -92.511
Dist. restrs. and SS energy: 3.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -1065.384324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.384324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.821865 (E_RNA)
where:
Base-Base interactions energy: -759.500
where: short stacking energy: -301.902
Base-Backbone interact. energy: 2.227
local terms energy: -311.549671
where:
bonds (distance) C4'-P energy: -56.752
bonds (distance) P-C4' energy: -59.674
flat angles C4'-P-C4' energy: -68.633
flat angles P-C4'-P energy: -40.973
tors. eta vs tors. theta energy: -85.518
Dist. restrs. and SS energy: 3.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -1007.688081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.688081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.521772 (E_RNA)
where:
Base-Base interactions energy: -747.637
where: short stacking energy: -301.365
Base-Backbone interact. energy: -1.975
local terms energy: -265.909489
where:
bonds (distance) C4'-P energy: -45.106
bonds (distance) P-C4' energy: -59.187
flat angles C4'-P-C4' energy: -52.494
flat angles P-C4'-P energy: -32.497
tors. eta vs tors. theta energy: -76.627
Dist. restrs. and SS energy: 7.834 (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: 4
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -995.015096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.015096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.157485 (E_RNA)
where:
Base-Base interactions energy: -743.775
where: short stacking energy: -283.558
Base-Backbone interact. energy: -1.848
local terms energy: -251.534346
where:
bonds (distance) C4'-P energy: -51.901
bonds (distance) P-C4' energy: -45.482
flat angles C4'-P-C4' energy: -52.043
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -76.854
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1331.097912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.097912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.220849 (E_RNA)
where:
Base-Base interactions energy: -949.039
where: short stacking energy: -384.184
Base-Backbone interact. energy: -3.031
local terms energy: -381.150079
where:
bonds (distance) C4'-P energy: -60.574
bonds (distance) P-C4' energy: -62.090
flat angles C4'-P-C4' energy: -87.280
flat angles P-C4'-P energy: -60.354
tors. eta vs tors. theta energy: -110.853
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1275.280477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.280477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.532987 (E_RNA)
where:
Base-Base interactions energy: -905.847
where: short stacking energy: -377.907
Base-Backbone interact. energy: 0.397
local terms energy: -371.082572
where:
bonds (distance) C4'-P energy: -63.695
bonds (distance) P-C4' energy: -73.200
flat angles C4'-P-C4' energy: -72.837
flat angles P-C4'-P energy: -51.737
tors. eta vs tors. theta energy: -109.613
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: 3, replica: 7
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1282.823968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.823968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.782109 (E_RNA)
where:
Base-Base interactions energy: -916.986
where: short stacking energy: -374.960
Base-Backbone interact. energy: -2.104
local terms energy: -364.692379
where:
bonds (distance) C4'-P energy: -62.423
bonds (distance) P-C4' energy: -59.111
flat angles C4'-P-C4' energy: -76.389
flat angles P-C4'-P energy: -53.066
tors. eta vs tors. theta energy: -113.702
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1225.428002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.428002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.565941 (E_RNA)
where:
Base-Base interactions energy: -882.753
where: short stacking energy: -348.116
Base-Backbone interact. energy: -0.481
local terms energy: -344.331838
where:
bonds (distance) C4'-P energy: -52.632
bonds (distance) P-C4' energy: -66.029
flat angles C4'-P-C4' energy: -73.203
flat angles P-C4'-P energy: -51.331
tors. eta vs tors. theta energy: -101.138
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -1180.530399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.530399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.647626 (E_RNA)
where:
Base-Base interactions energy: -841.208
where: short stacking energy: -347.615
Base-Backbone interact. energy: -2.069
local terms energy: -339.370433
where:
bonds (distance) C4'-P energy: -58.626
bonds (distance) P-C4' energy: -66.837
flat angles C4'-P-C4' energy: -64.705
flat angles P-C4'-P energy: -52.303
tors. eta vs tors. theta energy: -96.900
Dist. restrs. and SS energy: 2.117 (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: 1
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -1128.195474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.195474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.339557 (E_RNA)
where:
Base-Base interactions energy: -807.959
where: short stacking energy: -329.053
Base-Backbone interact. energy: -0.284
local terms energy: -322.096529
where:
bonds (distance) C4'-P energy: -57.559
bonds (distance) P-C4' energy: -65.899
flat angles C4'-P-C4' energy: -59.006
flat angles P-C4'-P energy: -45.331
tors. eta vs tors. theta energy: -94.302
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -1076.759433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.759433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.115113 (E_RNA)
where:
Base-Base interactions energy: -767.922
where: short stacking energy: -302.862
Base-Backbone interact. energy: 0.684
local terms energy: -311.876852
where:
bonds (distance) C4'-P energy: -43.627
bonds (distance) P-C4' energy: -67.448
flat angles C4'-P-C4' energy: -62.424
flat angles P-C4'-P energy: -46.131
tors. eta vs tors. theta energy: -92.246
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -1088.274311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.274311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.958366 (E_RNA)
where:
Base-Base interactions energy: -772.491
where: short stacking energy: -317.823
Base-Backbone interact. energy: 0.097
local terms energy: -318.564832
where:
bonds (distance) C4'-P energy: -55.203
bonds (distance) P-C4' energy: -58.606
flat angles C4'-P-C4' energy: -65.243
flat angles P-C4'-P energy: -52.484
tors. eta vs tors. theta energy: -87.030
Dist. restrs. and SS energy: 2.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -1024.742713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.742713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.549033 (E_RNA)
where:
Base-Base interactions energy: -743.329
where: short stacking energy: -292.495
Base-Backbone interact. energy: 2.246
local terms energy: -289.465135
where:
bonds (distance) C4'-P energy: -63.877
bonds (distance) P-C4' energy: -55.776
flat angles C4'-P-C4' energy: -56.863
flat angles P-C4'-P energy: -42.350
tors. eta vs tors. theta energy: -70.599
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: 10, replica: 4
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -969.619191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.619191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.298187 (E_RNA)
where:
Base-Base interactions energy: -695.346
where: short stacking energy: -277.221
Base-Backbone interact. energy: -1.030
local terms energy: -283.923035
where:
bonds (distance) C4'-P energy: -55.343
bonds (distance) P-C4' energy: -45.673
flat angles C4'-P-C4' energy: -64.261
flat angles P-C4'-P energy: -38.311
tors. eta vs tors. theta energy: -80.334
Dist. restrs. and SS energy: 10.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1339.987332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.987332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.678566 (E_RNA)
where:
Base-Base interactions energy: -961.118
where: short stacking energy: -383.809
Base-Backbone interact. energy: -2.571
local terms energy: -377.988931
where:
bonds (distance) C4'-P energy: -71.124
bonds (distance) P-C4' energy: -68.453
flat angles C4'-P-C4' energy: -73.137
flat angles P-C4'-P energy: -62.151
tors. eta vs tors. theta energy: -103.124
Dist. restrs. and SS energy: 1.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1292.932883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.932883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.491403 (E_RNA)
where:
Base-Base interactions energy: -917.720
where: short stacking energy: -380.629
Base-Backbone interact. energy: -1.115
local terms energy: -376.698190
where:
bonds (distance) C4'-P energy: -66.008
bonds (distance) P-C4' energy: -65.440
flat angles C4'-P-C4' energy: -74.827
flat angles P-C4'-P energy: -56.826
tors. eta vs tors. theta energy: -113.596
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1257.669693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.669693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.046024 (E_RNA)
where:
Base-Base interactions energy: -896.616
where: short stacking energy: -377.272
Base-Backbone interact. energy: -1.138
local terms energy: -361.291161
where:
bonds (distance) C4'-P energy: -55.507
bonds (distance) P-C4' energy: -58.625
flat angles C4'-P-C4' energy: -77.454
flat angles P-C4'-P energy: -57.438
tors. eta vs tors. theta energy: -112.267
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1174.705390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.705390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.861174 (E_RNA)
where:
Base-Base interactions energy: -828.115
where: short stacking energy: -342.204
Base-Backbone interact. energy: -0.744
local terms energy: -348.002761
where:
bonds (distance) C4'-P energy: -62.404
bonds (distance) P-C4' energy: -70.094
flat angles C4'-P-C4' energy: -69.302
flat angles P-C4'-P energy: -47.465
tors. eta vs tors. theta energy: -98.738
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: 5, replica: 5
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -1188.822710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.822710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.940661 (E_RNA)
where:
Base-Base interactions energy: -858.924
where: short stacking energy: -351.451
Base-Backbone interact. energy: -2.363
local terms energy: -329.653847
where:
bonds (distance) C4'-P energy: -67.884
bonds (distance) P-C4' energy: -53.172
flat angles C4'-P-C4' energy: -69.334
flat angles P-C4'-P energy: -43.119
tors. eta vs tors. theta energy: -96.144
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -1155.348027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.348027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.715315 (E_RNA)
where:
Base-Base interactions energy: -841.309
where: short stacking energy: -346.130
Base-Backbone interact. energy: -0.501
local terms energy: -315.904894
where:
bonds (distance) C4'-P energy: -60.683
bonds (distance) P-C4' energy: -50.848
flat angles C4'-P-C4' energy: -65.783
flat angles P-C4'-P energy: -37.062
tors. eta vs tors. theta energy: -101.530
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: 7, replica: 6
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -1090.798209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.798209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.541875 (E_RNA)
where:
Base-Base interactions energy: -783.554
where: short stacking energy: -316.322
Base-Backbone interact. energy: 0.650
local terms energy: -310.637505
where:
bonds (distance) C4'-P energy: -47.737
bonds (distance) P-C4' energy: -62.471
flat angles C4'-P-C4' energy: -65.432
flat angles P-C4'-P energy: -42.761
tors. eta vs tors. theta energy: -92.237
Dist. restrs. and SS energy: 2.744 (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: 9
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -1122.939096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.939096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.390038 (E_RNA)
where:
Base-Base interactions energy: -799.978
where: short stacking energy: -327.532
Base-Backbone interact. energy: -2.291
local terms energy: -323.120780
where:
bonds (distance) C4'-P energy: -56.328
bonds (distance) P-C4' energy: -54.783
flat angles C4'-P-C4' energy: -65.483
flat angles P-C4'-P energy: -51.729
tors. eta vs tors. theta energy: -94.797
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -1032.588840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.588840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.674828 (E_RNA)
where:
Base-Base interactions energy: -749.285
where: short stacking energy: -310.310
Base-Backbone interact. energy: 7.309
local terms energy: -294.699105
where:
bonds (distance) C4'-P energy: -51.536
bonds (distance) P-C4' energy: -58.963
flat angles C4'-P-C4' energy: -60.816
flat angles P-C4'-P energy: -39.276
tors. eta vs tors. theta energy: -84.108
Dist. restrs. and SS energy: 4.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -1006.322420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.322420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.178916 (E_RNA)
where:
Base-Base interactions energy: -715.017
where: short stacking energy: -281.983
Base-Backbone interact. energy: 0.481
local terms energy: -297.642943
where:
bonds (distance) C4'-P energy: -57.832
bonds (distance) P-C4' energy: -46.661
flat angles C4'-P-C4' energy: -67.545
flat angles P-C4'-P energy: -46.045
tors. eta vs tors. theta energy: -79.559
Dist. restrs. and SS energy: 5.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1332.868181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.868181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.908072 (E_RNA)
where:
Base-Base interactions energy: -955.061
where: short stacking energy: -383.049
Base-Backbone interact. energy: -3.168
local terms energy: -376.679437
where:
bonds (distance) C4'-P energy: -62.530
bonds (distance) P-C4' energy: -65.777
flat angles C4'-P-C4' energy: -80.073
flat angles P-C4'-P energy: -61.952
tors. eta vs tors. theta energy: -106.348
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1294.471850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.471850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.468384 (E_RNA)
where:
Base-Base interactions energy: -916.586
where: short stacking energy: -392.665
Base-Backbone interact. energy: -0.775
local terms energy: -379.107685
where:
bonds (distance) C4'-P energy: -72.299
bonds (distance) P-C4' energy: -64.664
flat angles C4'-P-C4' energy: -84.156
flat angles P-C4'-P energy: -40.812
tors. eta vs tors. theta energy: -117.177
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1265.873750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.873750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.995803 (E_RNA)
where:
Base-Base interactions energy: -886.375
where: short stacking energy: -358.609
Base-Backbone interact. energy: -1.214
local terms energy: -380.406853
where:
bonds (distance) C4'-P energy: -65.857
bonds (distance) P-C4' energy: -78.514
flat angles C4'-P-C4' energy: -77.522
flat angles P-C4'-P energy: -53.277
tors. eta vs tors. theta energy: -105.238
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1212.002310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.002310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.488556 (E_RNA)
where:
Base-Base interactions energy: -868.945
where: short stacking energy: -359.617
Base-Backbone interact. energy: -1.090
local terms energy: -343.452919
where:
bonds (distance) C4'-P energy: -60.871
bonds (distance) P-C4' energy: -56.559
flat angles C4'-P-C4' energy: -75.586
flat angles P-C4'-P energy: -48.709
tors. eta vs tors. theta energy: -101.727
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -1155.536422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.536422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.774890 (E_RNA)
where:
Base-Base interactions energy: -837.335
where: short stacking energy: -355.742
Base-Backbone interact. energy: -0.226
local terms energy: -320.213844
where:
bonds (distance) C4'-P energy: -63.916
bonds (distance) P-C4' energy: -49.182
flat angles C4'-P-C4' energy: -57.752
flat angles P-C4'-P energy: -54.133
tors. eta vs tors. theta energy: -95.230
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -1159.430719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.430719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.136425 (E_RNA)
where:
Base-Base interactions energy: -838.918
where: short stacking energy: -336.441
Base-Backbone interact. energy: -1.492
local terms energy: -322.726594
where:
bonds (distance) C4'-P energy: -66.397
bonds (distance) P-C4' energy: -48.820
flat angles C4'-P-C4' energy: -65.355
flat angles P-C4'-P energy: -45.688
tors. eta vs tors. theta energy: -96.466
Dist. restrs. and SS energy: 3.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -1138.813553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.813553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.404763 (E_RNA)
where:
Base-Base interactions energy: -811.004
where: short stacking energy: -330.064
Base-Backbone interact. energy: -1.648
local terms energy: -327.753157
where:
bonds (distance) C4'-P energy: -49.669
bonds (distance) P-C4' energy: -67.987
flat angles C4'-P-C4' energy: -69.370
flat angles P-C4'-P energy: -47.100
tors. eta vs tors. theta energy: -93.628
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -1067.361731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.361731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.682093 (E_RNA)
where:
Base-Base interactions energy: -762.607
where: short stacking energy: -306.914
Base-Backbone interact. energy: -0.744
local terms energy: -307.331866
where:
bonds (distance) C4'-P energy: -51.187
bonds (distance) P-C4' energy: -64.744
flat angles C4'-P-C4' energy: -60.296
flat angles P-C4'-P energy: -47.406
tors. eta vs tors. theta energy: -83.699
Dist. restrs. and SS energy: 3.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -1033.593970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.593970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.490595 (E_RNA)
where:
Base-Base interactions energy: -759.280
where: short stacking energy: -305.054
Base-Backbone interact. energy: -1.397
local terms energy: -275.813594
where:
bonds (distance) C4'-P energy: -54.741
bonds (distance) P-C4' energy: -50.128
flat angles C4'-P-C4' energy: -57.018
flat angles P-C4'-P energy: -31.169
tors. eta vs tors. theta energy: -82.757
Dist. restrs. and SS energy: 2.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -1027.977210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.977210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.023860 (E_RNA)
where:
Base-Base interactions energy: -748.630
where: short stacking energy: -295.484
Base-Backbone interact. energy: 0.073
local terms energy: -282.467438
where:
bonds (distance) C4'-P energy: -48.009
bonds (distance) P-C4' energy: -48.222
flat angles C4'-P-C4' energy: -55.484
flat angles P-C4'-P energy: -49.055
tors. eta vs tors. theta energy: -81.698
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: 1, replica: 3
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1336.353124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.353124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.752545 (E_RNA)
where:
Base-Base interactions energy: -954.998
where: short stacking energy: -369.490
Base-Backbone interact. energy: -0.646
local terms energy: -383.109017
where:
bonds (distance) C4'-P energy: -70.554
bonds (distance) P-C4' energy: -65.355
flat angles C4'-P-C4' energy: -81.777
flat angles P-C4'-P energy: -61.895
tors. eta vs tors. theta energy: -103.528
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: 2, replica: 7
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1289.375134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.375134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.555166 (E_RNA)
where:
Base-Base interactions energy: -923.702
where: short stacking energy: -393.141
Base-Backbone interact. energy: -0.564
local terms energy: -366.288617
where:
bonds (distance) C4'-P energy: -59.855
bonds (distance) P-C4' energy: -55.125
flat angles C4'-P-C4' energy: -83.303
flat angles P-C4'-P energy: -56.265
tors. eta vs tors. theta energy: -111.741
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: 3, replica: 2
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1255.264654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.264654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.976859 (E_RNA)
where:
Base-Base interactions energy: -888.261
where: short stacking energy: -370.620
Base-Backbone interact. energy: -0.816
local terms energy: -367.900514
where:
bonds (distance) C4'-P energy: -63.359
bonds (distance) P-C4' energy: -66.729
flat angles C4'-P-C4' energy: -82.098
flat angles P-C4'-P energy: -46.484
tors. eta vs tors. theta energy: -109.230
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1193.065805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.065805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.034804 (E_RNA)
where:
Base-Base interactions energy: -857.402
where: short stacking energy: -355.478
Base-Backbone interact. energy: -0.468
local terms energy: -337.164704
where:
bonds (distance) C4'-P energy: -62.235
bonds (distance) P-C4' energy: -62.965
flat angles C4'-P-C4' energy: -70.814
flat angles P-C4'-P energy: -48.736
tors. eta vs tors. theta energy: -92.414
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: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -1167.378957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.378957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.989432 (E_RNA)
where:
Base-Base interactions energy: -829.480
where: short stacking energy: -349.201
Base-Backbone interact. energy: -0.284
local terms energy: -340.224888
where:
bonds (distance) C4'-P energy: -61.285
bonds (distance) P-C4' energy: -48.911
flat angles C4'-P-C4' energy: -73.680
flat angles P-C4'-P energy: -50.728
tors. eta vs tors. theta energy: -105.620
Dist. restrs. and SS energy: 2.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -1144.447706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.447706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.160484 (E_RNA)
where:
Base-Base interactions energy: -817.093
where: short stacking energy: -328.650
Base-Backbone interact. energy: -2.002
local terms energy: -329.065272
where:
bonds (distance) C4'-P energy: -54.710
bonds (distance) P-C4' energy: -60.657
flat angles C4'-P-C4' energy: -65.388
flat angles P-C4'-P energy: -46.182
tors. eta vs tors. theta energy: -102.128
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: 5
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -1144.861342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.861342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.163511 (E_RNA)
where:
Base-Base interactions energy: -812.892
where: short stacking energy: -334.713
Base-Backbone interact. energy: -1.076
local terms energy: -333.195623
where:
bonds (distance) C4'-P energy: -49.689
bonds (distance) P-C4' energy: -61.684
flat angles C4'-P-C4' energy: -74.308
flat angles P-C4'-P energy: -44.770
tors. eta vs tors. theta energy: -102.744
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -1074.512508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.512508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.476341 (E_RNA)
where:
Base-Base interactions energy: -772.370
where: short stacking energy: -307.752
Base-Backbone interact. energy: -0.153
local terms energy: -304.953177
where:
bonds (distance) C4'-P energy: -60.546
bonds (distance) P-C4' energy: -60.110
flat angles C4'-P-C4' energy: -67.459
flat angles P-C4'-P energy: -35.522
tors. eta vs tors. theta energy: -81.316
Dist. restrs. and SS energy: 2.964 (S_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: 299
Temperature: 1.300000
Total energy: -1035.096115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.096115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.293294 (E_RNA)
where:
Base-Base interactions energy: -759.600
where: short stacking energy: -304.445
Base-Backbone interact. energy: 2.996
local terms energy: -281.688836
where:
bonds (distance) C4'-P energy: -52.867
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -63.868
flat angles P-C4'-P energy: -46.891
tors. eta vs tors. theta energy: -88.477
Dist. restrs. and SS energy: 3.197 (S_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: 299
Temperature: 1.350000
Total energy: -968.520049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.520049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.706670 (E_RNA)
where:
Base-Base interactions energy: -694.492
where: short stacking energy: -273.145
Base-Backbone interact. energy: -1.920
local terms energy: -277.294603
where:
bonds (distance) C4'-P energy: -44.626
bonds (distance) P-C4' energy: -55.805
flat angles C4'-P-C4' energy: -56.134
flat angles P-C4'-P energy: -50.987
tors. eta vs tors. theta energy: -69.743
Dist. restrs. and SS energy: 5.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1346.020190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.020190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.953936 (E_RNA)
where:
Base-Base interactions energy: -963.196
where: short stacking energy: -391.453
Base-Backbone interact. energy: -1.102
local terms energy: -383.655663
where:
bonds (distance) C4'-P energy: -66.323
bonds (distance) P-C4' energy: -73.764
flat angles C4'-P-C4' energy: -75.043
flat angles P-C4'-P energy: -62.484
tors. eta vs tors. theta energy: -106.042
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1292.835540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.835540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.091114 (E_RNA)
where:
Base-Base interactions energy: -928.435
where: short stacking energy: -373.437
Base-Backbone interact. energy: -1.383
local terms energy: -364.387158
where:
bonds (distance) C4'-P energy: -58.798
bonds (distance) P-C4' energy: -63.541
flat angles C4'-P-C4' energy: -75.806
flat angles P-C4'-P energy: -56.170
tors. eta vs tors. theta energy: -110.072
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1261.909459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.909459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.134921 (E_RNA)
where:
Base-Base interactions energy: -901.158
where: short stacking energy: -365.602
Base-Backbone interact. energy: -1.455
local terms energy: -361.522131
where:
bonds (distance) C4'-P energy: -48.779
bonds (distance) P-C4' energy: -65.400
flat angles C4'-P-C4' energy: -81.560
flat angles P-C4'-P energy: -54.971
tors. eta vs tors. theta energy: -110.812
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: 4, replica: 1
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1179.452661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.452661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.823462 (E_RNA)
where:
Base-Base interactions energy: -834.934
where: short stacking energy: -333.527
Base-Backbone interact. energy: 0.108
local terms energy: -345.997332
where:
bonds (distance) C4'-P energy: -60.209
bonds (distance) P-C4' energy: -69.535
flat angles C4'-P-C4' energy: -73.727
flat angles P-C4'-P energy: -47.995
tors. eta vs tors. theta energy: -94.531
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: 5, replica: 8
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -1148.889652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.889652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.356073 (E_RNA)
where:
Base-Base interactions energy: -810.321
where: short stacking energy: -341.421
Base-Backbone interact. energy: -0.591
local terms energy: -339.444285
where:
bonds (distance) C4'-P energy: -61.221
bonds (distance) P-C4' energy: -60.316
flat angles C4'-P-C4' energy: -67.688
flat angles P-C4'-P energy: -52.993
tors. eta vs tors. theta energy: -97.225
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -1143.095397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.095397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.865342 (E_RNA)
where:
Base-Base interactions energy: -797.314
where: short stacking energy: -328.333
Base-Backbone interact. energy: 1.402
local terms energy: -349.953243
where:
bonds (distance) C4'-P energy: -63.868
bonds (distance) P-C4' energy: -64.733
flat angles C4'-P-C4' energy: -75.244
flat angles P-C4'-P energy: -51.241
tors. eta vs tors. theta energy: -94.867
Dist. restrs. and SS energy: 2.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -1123.135205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.135205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.049434 (E_RNA)
where:
Base-Base interactions energy: -810.036
where: short stacking energy: -320.999
Base-Backbone interact. energy: -1.653
local terms energy: -313.359680
where:
bonds (distance) C4'-P energy: -53.775
bonds (distance) P-C4' energy: -51.338
flat angles C4'-P-C4' energy: -71.312
flat angles P-C4'-P energy: -46.259
tors. eta vs tors. theta energy: -90.675
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: 300
Temperature: 1.250000
Total energy: -1071.531133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.531133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.746918 (E_RNA)
where:
Base-Base interactions energy: -753.766
where: short stacking energy: -314.017
Base-Backbone interact. energy: 1.186
local terms energy: -321.167021
where:
bonds (distance) C4'-P energy: -55.370
bonds (distance) P-C4' energy: -53.839
flat angles C4'-P-C4' energy: -73.524
flat angles P-C4'-P energy: -53.745
tors. eta vs tors. theta energy: -84.690
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -1060.584640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.584640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.802787 (E_RNA)
where:
Base-Base interactions energy: -779.967
where: short stacking energy: -314.416
Base-Backbone interact. energy: -2.036
local terms energy: -280.799342
where:
bonds (distance) C4'-P energy: -46.630
bonds (distance) P-C4' energy: -41.037
flat angles C4'-P-C4' energy: -64.303
flat angles P-C4'-P energy: -38.517
tors. eta vs tors. theta energy: -90.312
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: 10, replica: 10
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -995.035620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.035620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.694198 (E_RNA)
where:
Base-Base interactions energy: -716.885
where: short stacking energy: -282.035
Base-Backbone interact. energy: 1.218
local terms energy: -286.027300
where:
bonds (distance) C4'-P energy: -59.395
bonds (distance) P-C4' energy: -34.925
flat angles C4'-P-C4' energy: -66.469
flat angles P-C4'-P energy: -45.845
tors. eta vs tors. theta energy: -79.393
Dist. restrs. and SS energy: 6.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1333.685421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.685421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.327614 (E_RNA)
where:
Base-Base interactions energy: -951.606
where: short stacking energy: -374.218
Base-Backbone interact. energy: -1.137
local terms energy: -382.584162
where:
bonds (distance) C4'-P energy: -71.038
bonds (distance) P-C4' energy: -69.398
flat angles C4'-P-C4' energy: -85.024
flat angles P-C4'-P energy: -55.002
tors. eta vs tors. theta energy: -102.121
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1302.226522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.226522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.610071 (E_RNA)
where:
Base-Base interactions energy: -924.268
where: short stacking energy: -389.081
Base-Backbone interact. energy: -1.119
local terms energy: -378.222287
where:
bonds (distance) C4'-P energy: -58.676
bonds (distance) P-C4' energy: -62.949
flat angles C4'-P-C4' energy: -83.898
flat angles P-C4'-P energy: -60.394
tors. eta vs tors. theta energy: -112.305
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1273.807592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.807592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.493508 (E_RNA)
where:
Base-Base interactions energy: -917.245
where: short stacking energy: -377.170
Base-Backbone interact. energy: 1.394
local terms energy: -361.642357
where:
bonds (distance) C4'-P energy: -60.533
bonds (distance) P-C4' energy: -64.131
flat angles C4'-P-C4' energy: -74.240
flat angles P-C4'-P energy: -53.917
tors. eta vs tors. theta energy: -108.821
Dist. restrs. and SS energy: 3.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1174.103320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.103320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.730276 (E_RNA)
where:
Base-Base interactions energy: -812.192
where: short stacking energy: -337.027
Base-Backbone interact. energy: -0.203
local terms energy: -364.335038
where:
bonds (distance) C4'-P energy: -59.639
bonds (distance) P-C4' energy: -68.270
flat angles C4'-P-C4' energy: -75.521
flat angles P-C4'-P energy: -55.128
tors. eta vs tors. theta energy: -105.776
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -1166.390653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.390653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.111376 (E_RNA)
where:
Base-Base interactions energy: -826.726
where: short stacking energy: -340.924
Base-Backbone interact. energy: -2.249
local terms energy: -340.135850
where:
bonds (distance) C4'-P energy: -65.149
bonds (distance) P-C4' energy: -45.485
flat angles C4'-P-C4' energy: -77.393
flat angles P-C4'-P energy: -46.464
tors. eta vs tors. theta energy: -105.645
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: 9
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -1147.851483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.851483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.327063 (E_RNA)
where:
Base-Base interactions energy: -821.467
where: short stacking energy: -347.556
Base-Backbone interact. energy: -0.934
local terms energy: -327.925974
where:
bonds (distance) C4'-P energy: -56.829
bonds (distance) P-C4' energy: -55.516
flat angles C4'-P-C4' energy: -63.459
flat angles P-C4'-P energy: -56.132
tors. eta vs tors. theta energy: -95.990
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -1143.540248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.540248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.922434 (E_RNA)
where:
Base-Base interactions energy: -810.208
where: short stacking energy: -343.365
Base-Backbone interact. energy: -2.095
local terms energy: -333.619709
where:
bonds (distance) C4'-P energy: -53.966
bonds (distance) P-C4' energy: -71.618
flat angles C4'-P-C4' energy: -66.579
flat angles P-C4'-P energy: -43.625
tors. eta vs tors. theta energy: -97.831
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -1104.671686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.671686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.200484 (E_RNA)
where:
Base-Base interactions energy: -770.195
where: short stacking energy: -310.559
Base-Backbone interact. energy: -1.025
local terms energy: -335.980365
where:
bonds (distance) C4'-P energy: -54.263
bonds (distance) P-C4' energy: -62.382
flat angles C4'-P-C4' energy: -69.831
flat angles P-C4'-P energy: -54.748
tors. eta vs tors. theta energy: -94.756
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: 9, replica: 6
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -1061.162704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.162704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.363141 (E_RNA)
where:
Base-Base interactions energy: -758.715
where: short stacking energy: -312.178
Base-Backbone interact. energy: -0.829
local terms energy: -303.819318
where:
bonds (distance) C4'-P energy: -54.419
bonds (distance) P-C4' energy: -52.664
flat angles C4'-P-C4' energy: -66.201
flat angles P-C4'-P energy: -39.363
tors. eta vs tors. theta energy: -91.172
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: 10
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -975.512580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.512580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.536482 (E_RNA)
where:
Base-Base interactions energy: -702.711
where: short stacking energy: -270.715
Base-Backbone interact. energy: 2.325
local terms energy: -278.150165
where:
bonds (distance) C4'-P energy: -50.054
bonds (distance) P-C4' energy: -60.563
flat angles C4'-P-C4' energy: -62.377
flat angles P-C4'-P energy: -37.175
tors. eta vs tors. theta energy: -67.982
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: 1, replica: 3
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1337.980970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.980970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.065226 (E_RNA)
where:
Base-Base interactions energy: -962.686
where: short stacking energy: -385.506
Base-Backbone interact. energy: 0.664
local terms energy: -378.043372
where:
bonds (distance) C4'-P energy: -69.226
bonds (distance) P-C4' energy: -72.166
flat angles C4'-P-C4' energy: -78.577
flat angles P-C4'-P energy: -51.894
tors. eta vs tors. theta energy: -106.181
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: 2, replica: 2
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1282.574467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.574467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.952364 (E_RNA)
where:
Base-Base interactions energy: -903.899
where: short stacking energy: -385.367
Base-Backbone interact. energy: -0.946
local terms energy: -380.107072
where:
bonds (distance) C4'-P energy: -66.056
bonds (distance) P-C4' energy: -63.220
flat angles C4'-P-C4' energy: -78.854
flat angles P-C4'-P energy: -56.566
tors. eta vs tors. theta energy: -115.412
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: 3, replica: 7
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1290.624649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.624649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.166901 (E_RNA)
where:
Base-Base interactions energy: -919.793
where: short stacking energy: -378.085
Base-Backbone interact. energy: -0.915
local terms energy: -371.458673
where:
bonds (distance) C4'-P energy: -76.635
bonds (distance) P-C4' energy: -65.002
flat angles C4'-P-C4' energy: -75.583
flat angles P-C4'-P energy: -42.392
tors. eta vs tors. theta energy: -111.847
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: 4, replica: 1
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1174.055391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.055391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.192266 (E_RNA)
where:
Base-Base interactions energy: -849.497
where: short stacking energy: -338.352
Base-Backbone interact. energy: -1.093
local terms energy: -325.602157
where:
bonds (distance) C4'-P energy: -63.797
bonds (distance) P-C4' energy: -57.345
flat angles C4'-P-C4' energy: -63.053
flat angles P-C4'-P energy: -49.776
tors. eta vs tors. theta energy: -91.631
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: 5, replica: 8
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1162.821215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.821215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.366323 (E_RNA)
where:
Base-Base interactions energy: -817.295
where: short stacking energy: -340.305
Base-Backbone interact. energy: 0.116
local terms energy: -348.187421
where:
bonds (distance) C4'-P energy: -67.626
bonds (distance) P-C4' energy: -67.040
flat angles C4'-P-C4' energy: -70.522
flat angles P-C4'-P energy: -40.491
tors. eta vs tors. theta energy: -102.509
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -1120.255714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.255714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.762153 (E_RNA)
where:
Base-Base interactions energy: -791.972
where: short stacking energy: -315.695
Base-Backbone interact. energy: -0.107
local terms energy: -329.683298
where:
bonds (distance) C4'-P energy: -58.568
bonds (distance) P-C4' energy: -56.365
flat angles C4'-P-C4' energy: -75.109
flat angles P-C4'-P energy: -48.297
tors. eta vs tors. theta energy: -91.344
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -1131.980566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.980566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.990593 (E_RNA)
where:
Base-Base interactions energy: -810.964
where: short stacking energy: -340.737
Base-Backbone interact. energy: 0.566
local terms energy: -323.593351
where:
bonds (distance) C4'-P energy: -47.475
bonds (distance) P-C4' energy: -60.300
flat angles C4'-P-C4' energy: -71.900
flat angles P-C4'-P energy: -49.712
tors. eta vs tors. theta energy: -94.207
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -1092.607582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.607582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.717968 (E_RNA)
where:
Base-Base interactions energy: -780.296
where: short stacking energy: -310.834
Base-Backbone interact. energy: 0.743
local terms energy: -318.477712
where:
bonds (distance) C4'-P energy: -51.170
bonds (distance) P-C4' energy: -59.201
flat angles C4'-P-C4' energy: -79.359
flat angles P-C4'-P energy: -37.912
tors. eta vs tors. theta energy: -90.835
Dist. restrs. and SS energy: 5.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -1060.308949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.308949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.595677 (E_RNA)
where:
Base-Base interactions energy: -762.674
where: short stacking energy: -312.123
Base-Backbone interact. energy: 0.949
local terms energy: -300.870738
where:
bonds (distance) C4'-P energy: -40.665
bonds (distance) P-C4' energy: -58.843
flat angles C4'-P-C4' energy: -63.365
flat angles P-C4'-P energy: -46.182
tors. eta vs tors. theta energy: -91.815
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: 10, replica: 10
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -982.930558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.930558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.738010 (E_RNA)
where:
Base-Base interactions energy: -702.771
where: short stacking energy: -286.849
Base-Backbone interact. energy: 2.783
local terms energy: -285.750008
where:
bonds (distance) C4'-P energy: -54.472
bonds (distance) P-C4' energy: -63.019
flat angles C4'-P-C4' energy: -55.264
flat angles P-C4'-P energy: -39.471
tors. eta vs tors. theta energy: -73.523
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: 3
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1345.659864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.659864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.396822 (E_RNA)
where:
Base-Base interactions energy: -971.492
where: short stacking energy: -392.187
Base-Backbone interact. energy: -2.179
local terms energy: -373.726362
where:
bonds (distance) C4'-P energy: -61.336
bonds (distance) P-C4' energy: -65.628
flat angles C4'-P-C4' energy: -82.183
flat angles P-C4'-P energy: -56.563
tors. eta vs tors. theta energy: -108.016
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: 2, replica: 2
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1277.684886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.684886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.805602 (E_RNA)
where:
Base-Base interactions energy: -905.404
where: short stacking energy: -384.980
Base-Backbone interact. energy: -1.986
local terms energy: -372.415654
where:
bonds (distance) C4'-P energy: -57.851
bonds (distance) P-C4' energy: -65.155
flat angles C4'-P-C4' energy: -79.283
flat angles P-C4'-P energy: -55.668
tors. eta vs tors. theta energy: -114.459
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1262.693728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.693728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.462642 (E_RNA)
where:
Base-Base interactions energy: -894.137
where: short stacking energy: -358.505
Base-Backbone interact. energy: -1.505
local terms energy: -368.821183
where:
bonds (distance) C4'-P energy: -63.897
bonds (distance) P-C4' energy: -68.187
flat angles C4'-P-C4' energy: -77.501
flat angles P-C4'-P energy: -55.650
tors. eta vs tors. theta energy: -103.587
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1195.892709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.892709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.660937 (E_RNA)
where:
Base-Base interactions energy: -846.114
where: short stacking energy: -342.672
Base-Backbone interact. energy: -2.131
local terms energy: -349.416259
where:
bonds (distance) C4'-P energy: -64.405
bonds (distance) P-C4' energy: -60.365
flat angles C4'-P-C4' energy: -75.343
flat angles P-C4'-P energy: -51.794
tors. eta vs tors. theta energy: -97.509
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -1170.921113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.921113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.480844 (E_RNA)
where:
Base-Base interactions energy: -820.629
where: short stacking energy: -342.838
Base-Backbone interact. energy: -0.979
local terms energy: -350.873033
where:
bonds (distance) C4'-P energy: -69.928
bonds (distance) P-C4' energy: -67.668
flat angles C4'-P-C4' energy: -71.735
flat angles P-C4'-P energy: -36.160
tors. eta vs tors. theta energy: -105.382
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -1160.066961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.066961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.441128 (E_RNA)
where:
Base-Base interactions energy: -835.126
where: short stacking energy: -330.449
Base-Backbone interact. energy: 0.234
local terms energy: -327.549011
where:
bonds (distance) C4'-P energy: -48.998
bonds (distance) P-C4' energy: -64.645
flat angles C4'-P-C4' energy: -64.303
flat angles P-C4'-P energy: -45.406
tors. eta vs tors. theta energy: -104.197
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: 7, replica: 5
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -1124.749551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.749551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.445594 (E_RNA)
where:
Base-Base interactions energy: -786.172
where: short stacking energy: -332.677
Base-Backbone interact. energy: -1.719
local terms energy: -339.554820
where:
bonds (distance) C4'-P energy: -62.776
bonds (distance) P-C4' energy: -58.725
flat angles C4'-P-C4' energy: -77.017
flat angles P-C4'-P energy: -46.192
tors. eta vs tors. theta energy: -94.845
Dist. restrs. and SS energy: 2.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -1070.782437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.782437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.679386 (E_RNA)
where:
Base-Base interactions energy: -776.802
where: short stacking energy: -310.859
Base-Backbone interact. energy: -0.527
local terms energy: -296.350423
where:
bonds (distance) C4'-P energy: -53.275
bonds (distance) P-C4' energy: -56.380
flat angles C4'-P-C4' energy: -59.135
flat angles P-C4'-P energy: -40.045
tors. eta vs tors. theta energy: -87.516
Dist. restrs. and SS energy: 2.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -1035.726710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.726710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.315942 (E_RNA)
where:
Base-Base interactions energy: -724.817
where: short stacking energy: -292.241
Base-Backbone interact. energy: -0.338
local terms energy: -318.186541
where:
bonds (distance) C4'-P energy: -58.448
bonds (distance) P-C4' energy: -61.681
flat angles C4'-P-C4' energy: -66.641
flat angles P-C4'-P energy: -47.088
tors. eta vs tors. theta energy: -84.329
Dist. restrs. and SS energy: 6.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -944.164825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.164825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.807167 (E_RNA)
where:
Base-Base interactions energy: -715.980
where: short stacking energy: -263.191
Base-Backbone interact. energy: -1.379
local terms energy: -231.447801
where:
bonds (distance) C4'-P energy: -39.353
bonds (distance) P-C4' energy: -47.530
flat angles C4'-P-C4' energy: -53.071
flat angles P-C4'-P energy: -23.439
tors. eta vs tors. theta energy: -68.056
Dist. restrs. and SS energy: 4.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1345.921129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.921129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.693321 (E_RNA)
where:
Base-Base interactions energy: -960.672
where: short stacking energy: -383.893
Base-Backbone interact. energy: 0.249
local terms energy: -387.269995
where:
bonds (distance) C4'-P energy: -66.958
bonds (distance) P-C4' energy: -71.848
flat angles C4'-P-C4' energy: -85.553
flat angles P-C4'-P energy: -54.694
tors. eta vs tors. theta energy: -108.217
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1283.804336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.804336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.854942 (E_RNA)
where:
Base-Base interactions energy: -909.683
where: short stacking energy: -363.384
Base-Backbone interact. energy: -1.309
local terms energy: -374.862743
where:
bonds (distance) C4'-P energy: -57.441
bonds (distance) P-C4' energy: -75.890
flat angles C4'-P-C4' energy: -74.989
flat angles P-C4'-P energy: -55.583
tors. eta vs tors. theta energy: -110.959
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: 3, replica: 7
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1260.776535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.776535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.300173 (E_RNA)
where:
Base-Base interactions energy: -893.404
where: short stacking energy: -354.940
Base-Backbone interact. energy: -1.298
local terms energy: -367.728253
where:
bonds (distance) C4'-P energy: -66.619
bonds (distance) P-C4' energy: -63.083
flat angles C4'-P-C4' energy: -77.356
flat angles P-C4'-P energy: -53.765
tors. eta vs tors. theta energy: -106.905
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1182.244618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.244618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.818966 (E_RNA)
where:
Base-Base interactions energy: -850.687
where: short stacking energy: -344.726
Base-Backbone interact. energy: 0.127
local terms energy: -333.259018
where:
bonds (distance) C4'-P energy: -59.376
bonds (distance) P-C4' energy: -56.946
flat angles C4'-P-C4' energy: -71.373
flat angles P-C4'-P energy: -43.782
tors. eta vs tors. theta energy: -101.782
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -1195.001421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.001421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.237399 (E_RNA)
where:
Base-Base interactions energy: -828.039
where: short stacking energy: -324.510
Base-Backbone interact. energy: -2.179
local terms energy: -366.020021
where:
bonds (distance) C4'-P energy: -71.931
bonds (distance) P-C4' energy: -68.143
flat angles C4'-P-C4' energy: -69.110
flat angles P-C4'-P energy: -56.197
tors. eta vs tors. theta energy: -100.638
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: 6, replica: 9
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -1118.425756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.425756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.069990 (E_RNA)
where:
Base-Base interactions energy: -812.949
where: short stacking energy: -320.503
Base-Backbone interact. energy: 0.758
local terms energy: -308.878710
where:
bonds (distance) C4'-P energy: -60.313
bonds (distance) P-C4' energy: -59.656
flat angles C4'-P-C4' energy: -59.147
flat angles P-C4'-P energy: -45.409
tors. eta vs tors. theta energy: -84.355
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: 7, replica: 5
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -1127.452102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.452102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.669648 (E_RNA)
where:
Base-Base interactions energy: -807.141
where: short stacking energy: -320.472
Base-Backbone interact. energy: -2.295
local terms energy: -320.233308
where:
bonds (distance) C4'-P energy: -55.541
bonds (distance) P-C4' energy: -60.205
flat angles C4'-P-C4' energy: -65.232
flat angles P-C4'-P energy: -42.808
tors. eta vs tors. theta energy: -96.448
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: 8, replica: 6
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -1091.297484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.297484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.275054 (E_RNA)
where:
Base-Base interactions energy: -777.210
where: short stacking energy: -306.232
Base-Backbone interact. energy: -0.739
local terms energy: -315.326710
where:
bonds (distance) C4'-P energy: -51.016
bonds (distance) P-C4' energy: -52.803
flat angles C4'-P-C4' energy: -71.908
flat angles P-C4'-P energy: -47.249
tors. eta vs tors. theta energy: -92.351
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: 9, replica: 4
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -1016.814222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.814222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.848551 (E_RNA)
where:
Base-Base interactions energy: -731.250
where: short stacking energy: -290.488
Base-Backbone interact. energy: -1.484
local terms energy: -289.680154
where:
bonds (distance) C4'-P energy: -53.533
bonds (distance) P-C4' energy: -53.990
flat angles C4'-P-C4' energy: -65.346
flat angles P-C4'-P energy: -43.221
tors. eta vs tors. theta energy: -73.591
Dist. restrs. and SS energy: 4.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -970.084208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.084208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.786548 (E_RNA)
where:
Base-Base interactions energy: -698.749
where: short stacking energy: -272.186
Base-Backbone interact. energy: -0.773
local terms energy: -275.264676
where:
bonds (distance) C4'-P energy: -49.600
bonds (distance) P-C4' energy: -48.249
flat angles C4'-P-C4' energy: -61.473
flat angles P-C4'-P energy: -39.769
tors. eta vs tors. theta energy: -76.174
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: 1, replica: 3
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1340.094027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.094027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.844737 (E_RNA)
where:
Base-Base interactions energy: -957.431
where: short stacking energy: -390.564
Base-Backbone interact. energy: 0.228
local terms energy: -385.641167
where:
bonds (distance) C4'-P energy: -71.045
bonds (distance) P-C4' energy: -73.257
flat angles C4'-P-C4' energy: -82.041
flat angles P-C4'-P energy: -53.498
tors. eta vs tors. theta energy: -105.800
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: 2, replica: 7
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1301.140061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.140061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.618875 (E_RNA)
where:
Base-Base interactions energy: -920.756
where: short stacking energy: -379.327
Base-Backbone interact. energy: -0.553
local terms energy: -382.310264
where:
bonds (distance) C4'-P energy: -64.290
bonds (distance) P-C4' energy: -70.093
flat angles C4'-P-C4' energy: -78.940
flat angles P-C4'-P energy: -53.352
tors. eta vs tors. theta energy: -115.636
Dist. restrs. and SS energy: 2.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -1242.069274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.069274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.739854 (E_RNA)
where:
Base-Base interactions energy: -881.281
where: short stacking energy: -368.362
Base-Backbone interact. energy: -0.354
local terms energy: -363.104630
where:
bonds (distance) C4'-P energy: -59.371
bonds (distance) P-C4' energy: -67.037
flat angles C4'-P-C4' energy: -76.410
flat angles P-C4'-P energy: -51.425
tors. eta vs tors. theta energy: -108.862
Dist. restrs. and SS energy: 2.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1197.649322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.649322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.074390 (E_RNA)
where:
Base-Base interactions energy: -860.942
where: short stacking energy: -358.984
Base-Backbone interact. energy: 0.508
local terms energy: -339.640332
where:
bonds (distance) C4'-P energy: -64.854
bonds (distance) P-C4' energy: -55.008
flat angles C4'-P-C4' energy: -72.347
flat angles P-C4'-P energy: -44.140
tors. eta vs tors. theta energy: -103.292
Dist. restrs. and SS energy: 2.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -1153.026834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.026834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.144082 (E_RNA)
where:
Base-Base interactions energy: -819.478
where: short stacking energy: -334.476
Base-Backbone interact. energy: -0.911
local terms energy: -334.755399
where:
bonds (distance) C4'-P energy: -52.760
bonds (distance) P-C4' energy: -65.648
flat angles C4'-P-C4' energy: -73.823
flat angles P-C4'-P energy: -50.906
tors. eta vs tors. theta energy: -91.619
Dist. restrs. and SS energy: 2.117 (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: 5
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -1155.136459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.136459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.736496 (E_RNA)
where:
Base-Base interactions energy: -824.006
where: short stacking energy: -327.722
Base-Backbone interact. energy: 0.174
local terms energy: -333.663674
where:
bonds (distance) C4'-P energy: -54.157
bonds (distance) P-C4' energy: -68.539
flat angles C4'-P-C4' energy: -67.069
flat angles P-C4'-P energy: -44.875
tors. eta vs tors. theta energy: -99.023
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -1098.359707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.359707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.524700 (E_RNA)
where:
Base-Base interactions energy: -797.636
where: short stacking energy: -314.476
Base-Backbone interact. energy: -0.374
local terms energy: -302.514295
where:
bonds (distance) C4'-P energy: -51.868
bonds (distance) P-C4' energy: -60.438
flat angles C4'-P-C4' energy: -58.302
flat angles P-C4'-P energy: -42.863
tors. eta vs tors. theta energy: -89.044
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -1093.797084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.797084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.094905 (E_RNA)
where:
Base-Base interactions energy: -784.077
where: short stacking energy: -317.594
Base-Backbone interact. energy: -0.748
local terms energy: -311.270462
where:
bonds (distance) C4'-P energy: -58.153
bonds (distance) P-C4' energy: -62.233
flat angles C4'-P-C4' energy: -66.340
flat angles P-C4'-P energy: -47.516
tors. eta vs tors. theta energy: -77.029
Dist. restrs. and SS energy: 2.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -1038.018415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.018415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.089882 (E_RNA)
where:
Base-Base interactions energy: -747.495
where: short stacking energy: -311.529
Base-Backbone interact. energy: -0.202
local terms energy: -296.392575
where:
bonds (distance) C4'-P energy: -62.066
bonds (distance) P-C4' energy: -40.494
flat angles C4'-P-C4' energy: -66.753
flat angles P-C4'-P energy: -38.260
tors. eta vs tors. theta energy: -88.820
Dist. restrs. and SS energy: 6.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -958.311718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.311718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.028169 (E_RNA)
where:
Base-Base interactions energy: -687.101
where: short stacking energy: -280.957
Base-Backbone interact. energy: 0.764
local terms energy: -276.691648
where:
bonds (distance) C4'-P energy: -55.039
bonds (distance) P-C4' energy: -55.788
flat angles C4'-P-C4' energy: -67.497
flat angles P-C4'-P energy: -28.946
tors. eta vs tors. theta energy: -69.422
Dist. restrs. and SS energy: 4.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1333.589827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.589827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.977545 (E_RNA)
where:
Base-Base interactions energy: -959.426
where: short stacking energy: -399.943
Base-Backbone interact. energy: -1.656
local terms energy: -373.894906
where:
bonds (distance) C4'-P energy: -59.498
bonds (distance) P-C4' energy: -69.770
flat angles C4'-P-C4' energy: -81.201
flat angles P-C4'-P energy: -57.998
tors. eta vs tors. theta energy: -105.429
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: 2, replica: 7
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1278.325776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.325776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.312531 (E_RNA)
where:
Base-Base interactions energy: -901.631
where: short stacking energy: -361.783
Base-Backbone interact. energy: -1.534
local terms energy: -377.148092
where:
bonds (distance) C4'-P energy: -71.838
bonds (distance) P-C4' energy: -72.323
flat angles C4'-P-C4' energy: -79.510
flat angles P-C4'-P energy: -52.755
tors. eta vs tors. theta energy: -100.722
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1253.689707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.689707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.612571 (E_RNA)
where:
Base-Base interactions energy: -890.214
where: short stacking energy: -358.053
Base-Backbone interact. energy: -0.616
local terms energy: -364.783002
where:
bonds (distance) C4'-P energy: -64.892
bonds (distance) P-C4' energy: -61.739
flat angles C4'-P-C4' energy: -79.444
flat angles P-C4'-P energy: -54.964
tors. eta vs tors. theta energy: -103.744
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1190.104489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.104489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.537760 (E_RNA)
where:
Base-Base interactions energy: -849.163
where: short stacking energy: -346.075
Base-Backbone interact. energy: -1.612
local terms energy: -341.762878
where:
bonds (distance) C4'-P energy: -57.373
bonds (distance) P-C4' energy: -61.084
flat angles C4'-P-C4' energy: -71.633
flat angles P-C4'-P energy: -50.734
tors. eta vs tors. theta energy: -100.938
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: 5, replica: 8
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1172.429407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.429407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.075397 (E_RNA)
where:
Base-Base interactions energy: -829.654
where: short stacking energy: -351.761
Base-Backbone interact. energy: 1.164
local terms energy: -345.585076
where:
bonds (distance) C4'-P energy: -65.607
bonds (distance) P-C4' energy: -61.498
flat angles C4'-P-C4' energy: -78.912
flat angles P-C4'-P energy: -44.031
tors. eta vs tors. theta energy: -95.537
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: 6, replica: 5
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -1171.176687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.176687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.160729 (E_RNA)
where:
Base-Base interactions energy: -823.175
where: short stacking energy: -335.184
Base-Backbone interact. energy: -0.981
local terms energy: -348.004569
where:
bonds (distance) C4'-P energy: -65.744
bonds (distance) P-C4' energy: -56.339
flat angles C4'-P-C4' energy: -77.168
flat angles P-C4'-P energy: -45.653
tors. eta vs tors. theta energy: -103.101
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: 7, replica: 6
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -1104.580550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.580550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.759750 (E_RNA)
where:
Base-Base interactions energy: -774.239
where: short stacking energy: -312.048
Base-Backbone interact. energy: -0.558
local terms energy: -331.962167
where:
bonds (distance) C4'-P energy: -59.820
bonds (distance) P-C4' energy: -68.539
flat angles C4'-P-C4' energy: -74.713
flat angles P-C4'-P energy: -40.185
tors. eta vs tors. theta energy: -88.705
Dist. restrs. and SS energy: 2.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -1083.072544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.072544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.300218 (E_RNA)
where:
Base-Base interactions energy: -792.205
where: short stacking energy: -318.284
Base-Backbone interact. energy: -0.619
local terms energy: -293.476631
where:
bonds (distance) C4'-P energy: -58.331
bonds (distance) P-C4' energy: -48.389
flat angles C4'-P-C4' energy: -61.422
flat angles P-C4'-P energy: -35.976
tors. eta vs tors. theta energy: -89.358
Dist. restrs. and SS energy: 3.228 (S_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: 306
Temperature: 1.300000
Total energy: -1050.544436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.544436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.651980 (E_RNA)
where:
Base-Base interactions energy: -764.651
where: short stacking energy: -302.681
Base-Backbone interact. energy: -1.088
local terms energy: -291.913174
where:
bonds (distance) C4'-P energy: -42.912
bonds (distance) P-C4' energy: -54.146
flat angles C4'-P-C4' energy: -65.528
flat angles P-C4'-P energy: -40.926
tors. eta vs tors. theta energy: -88.402
Dist. restrs. and SS energy: 7.108 (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: 10
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -970.149615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.149615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.978163 (E_RNA)
where:
Base-Base interactions energy: -724.258
where: short stacking energy: -298.550
Base-Backbone interact. energy: 5.478
local terms energy: -256.197448
where:
bonds (distance) C4'-P energy: -47.503
bonds (distance) P-C4' energy: -42.616
flat angles C4'-P-C4' energy: -58.528
flat angles P-C4'-P energy: -26.869
tors. eta vs tors. theta energy: -80.681
Dist. restrs. and SS energy: 4.829 (S_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: 307
Temperature: 0.900000
Total energy: -1324.904322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.904322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.232988 (E_RNA)
where:
Base-Base interactions energy: -956.391
where: short stacking energy: -382.894
Base-Backbone interact. energy: -1.375
local terms energy: -370.466875
where:
bonds (distance) C4'-P energy: -65.537
bonds (distance) P-C4' energy: -65.973
flat angles C4'-P-C4' energy: -77.964
flat angles P-C4'-P energy: -55.638
tors. eta vs tors. theta energy: -105.355
Dist. restrs. and SS energy: 3.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1282.425347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.425347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.804002 (E_RNA)
where:
Base-Base interactions energy: -911.526
where: short stacking energy: -383.514
Base-Backbone interact. energy: -2.170
local terms energy: -371.107199
where:
bonds (distance) C4'-P energy: -72.939
bonds (distance) P-C4' energy: -65.075
flat angles C4'-P-C4' energy: -74.571
flat angles P-C4'-P energy: -49.213
tors. eta vs tors. theta energy: -109.310
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1252.201495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.201495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.383279 (E_RNA)
where:
Base-Base interactions energy: -897.957
where: short stacking energy: -375.917
Base-Backbone interact. energy: -0.298
local terms energy: -358.128130
where:
bonds (distance) C4'-P energy: -64.532
bonds (distance) P-C4' energy: -54.511
flat angles C4'-P-C4' energy: -74.191
flat angles P-C4'-P energy: -56.338
tors. eta vs tors. theta energy: -108.556
Dist. restrs. and SS energy: 4.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -1193.137617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.137617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.776812 (E_RNA)
where:
Base-Base interactions energy: -853.755
where: short stacking energy: -357.537
Base-Backbone interact. energy: -0.684
local terms energy: -342.338131
where:
bonds (distance) C4'-P energy: -58.667
bonds (distance) P-C4' energy: -55.626
flat angles C4'-P-C4' energy: -75.913
flat angles P-C4'-P energy: -54.252
tors. eta vs tors. theta energy: -97.880
Dist. restrs. and SS energy: 3.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1168.673485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.673485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.872781 (E_RNA)
where:
Base-Base interactions energy: -817.845
where: short stacking energy: -333.621
Base-Backbone interact. energy: -1.153
local terms energy: -350.874981
where:
bonds (distance) C4'-P energy: -56.742
bonds (distance) P-C4' energy: -69.335
flat angles C4'-P-C4' energy: -73.443
flat angles P-C4'-P energy: -56.474
tors. eta vs tors. theta energy: -94.881
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: 6, replica: 5
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -1135.621122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.621122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.707984 (E_RNA)
where:
Base-Base interactions energy: -809.875
where: short stacking energy: -338.112
Base-Backbone interact. energy: -2.161
local terms energy: -325.671735
where:
bonds (distance) C4'-P energy: -47.967
bonds (distance) P-C4' energy: -63.961
flat angles C4'-P-C4' energy: -63.479
flat angles P-C4'-P energy: -51.386
tors. eta vs tors. theta energy: -98.879
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: 7, replica: 6
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -1103.560963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.560963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.764127 (E_RNA)
where:
Base-Base interactions energy: -787.865
where: short stacking energy: -326.114
Base-Backbone interact. energy: -0.933
local terms energy: -316.965885
where:
bonds (distance) C4'-P energy: -40.033
bonds (distance) P-C4' energy: -68.825
flat angles C4'-P-C4' energy: -74.769
flat angles P-C4'-P energy: -41.760
tors. eta vs tors. theta energy: -91.579
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -1098.048990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.048990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.254389 (E_RNA)
where:
Base-Base interactions energy: -792.789
where: short stacking energy: -314.140
Base-Backbone interact. energy: -2.245
local terms energy: -306.173795
where:
bonds (distance) C4'-P energy: -54.157
bonds (distance) P-C4' energy: -58.134
flat angles C4'-P-C4' energy: -61.456
flat angles P-C4'-P energy: -46.226
tors. eta vs tors. theta energy: -86.201
Dist. restrs. and SS energy: 2.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -1065.432505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.432505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.490138 (E_RNA)
where:
Base-Base interactions energy: -777.302
where: short stacking energy: -310.766
Base-Backbone interact. energy: -0.189
local terms energy: -290.999318
where:
bonds (distance) C4'-P energy: -49.955
bonds (distance) P-C4' energy: -56.534
flat angles C4'-P-C4' energy: -62.778
flat angles P-C4'-P energy: -45.087
tors. eta vs tors. theta energy: -76.645
Dist. restrs. and SS energy: 3.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -996.300055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.300055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.733826 (E_RNA)
where:
Base-Base interactions energy: -712.380
where: short stacking energy: -280.634
Base-Backbone interact. energy: -1.589
local terms energy: -285.764555
where:
bonds (distance) C4'-P energy: -63.849
bonds (distance) P-C4' energy: -54.256
flat angles C4'-P-C4' energy: -63.816
flat angles P-C4'-P energy: -31.553
tors. eta vs tors. theta energy: -72.290
Dist. restrs. and SS energy: 3.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1335.780982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.780982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.860499 (E_RNA)
where:
Base-Base interactions energy: -954.450
where: short stacking energy: -394.253
Base-Backbone interact. energy: -0.651
local terms energy: -382.760180
where:
bonds (distance) C4'-P energy: -71.726
bonds (distance) P-C4' energy: -67.327
flat angles C4'-P-C4' energy: -76.969
flat angles P-C4'-P energy: -56.705
tors. eta vs tors. theta energy: -110.033
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: 2, replica: 7
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1295.856174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.856174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.344051 (E_RNA)
where:
Base-Base interactions energy: -912.976
where: short stacking energy: -369.340
Base-Backbone interact. energy: -2.747
local terms energy: -381.620531
where:
bonds (distance) C4'-P energy: -68.238
bonds (distance) P-C4' energy: -66.048
flat angles C4'-P-C4' energy: -75.416
flat angles P-C4'-P energy: -55.023
tors. eta vs tors. theta energy: -116.896
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1264.455627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.455627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.389055 (E_RNA)
where:
Base-Base interactions energy: -890.275
where: short stacking energy: -378.399
Base-Backbone interact. energy: -3.134
local terms energy: -372.979323
where:
bonds (distance) C4'-P energy: -63.188
bonds (distance) P-C4' energy: -72.672
flat angles C4'-P-C4' energy: -76.086
flat angles P-C4'-P energy: -48.024
tors. eta vs tors. theta energy: -113.009
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: 4, replica: 1
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1211.247628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.247628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.949262 (E_RNA)
where:
Base-Base interactions energy: -869.477
where: short stacking energy: -357.762
Base-Backbone interact. energy: 1.704
local terms energy: -347.176056
where:
bonds (distance) C4'-P energy: -55.210
bonds (distance) P-C4' energy: -61.418
flat angles C4'-P-C4' energy: -70.635
flat angles P-C4'-P energy: -54.178
tors. eta vs tors. theta energy: -105.735
Dist. restrs. and SS energy: 3.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1188.042996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.042996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.092232 (E_RNA)
where:
Base-Base interactions energy: -847.975
where: short stacking energy: -349.833
Base-Backbone interact. energy: -0.579
local terms energy: -341.538585
where:
bonds (distance) C4'-P energy: -54.456
bonds (distance) P-C4' energy: -59.853
flat angles C4'-P-C4' energy: -72.200
flat angles P-C4'-P energy: -51.838
tors. eta vs tors. theta energy: -103.193
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -1148.239683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.239683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.944979 (E_RNA)
where:
Base-Base interactions energy: -821.678
where: short stacking energy: -333.112
Base-Backbone interact. energy: 3.312
local terms energy: -333.578768
where:
bonds (distance) C4'-P energy: -62.000
bonds (distance) P-C4' energy: -48.292
flat angles C4'-P-C4' energy: -78.736
flat angles P-C4'-P energy: -49.682
tors. eta vs tors. theta energy: -94.868
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: 7, replica: 4
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -1098.216851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.216851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.942266 (E_RNA)
where:
Base-Base interactions energy: -787.583
where: short stacking energy: -329.119
Base-Backbone interact. energy: -1.508
local terms energy: -315.365605
where:
bonds (distance) C4'-P energy: -53.973
bonds (distance) P-C4' energy: -56.345
flat angles C4'-P-C4' energy: -67.984
flat angles P-C4'-P energy: -52.818
tors. eta vs tors. theta energy: -84.246
Dist. restrs. and SS energy: 3.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -1100.124579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.124579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.090713 (E_RNA)
where:
Base-Base interactions energy: -787.948
where: short stacking energy: -317.354
Base-Backbone interact. energy: 0.620
local terms energy: -315.761917
where:
bonds (distance) C4'-P energy: -49.926
bonds (distance) P-C4' energy: -57.897
flat angles C4'-P-C4' energy: -65.275
flat angles P-C4'-P energy: -47.514
tors. eta vs tors. theta energy: -95.149
Dist. restrs. and SS energy: 2.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -1070.251488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.251488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.798860 (E_RNA)
where:
Base-Base interactions energy: -769.542
where: short stacking energy: -310.150
Base-Backbone interact. energy: -0.434
local terms energy: -301.822830
where:
bonds (distance) C4'-P energy: -59.712
bonds (distance) P-C4' energy: -56.652
flat angles C4'-P-C4' energy: -65.134
flat angles P-C4'-P energy: -40.361
tors. eta vs tors. theta energy: -79.965
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -996.957595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.957595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.411333 (E_RNA)
where:
Base-Base interactions energy: -712.423
where: short stacking energy: -284.004
Base-Backbone interact. energy: -0.390
local terms energy: -293.598437
where:
bonds (distance) C4'-P energy: -56.914
bonds (distance) P-C4' energy: -54.970
flat angles C4'-P-C4' energy: -62.013
flat angles P-C4'-P energy: -49.640
tors. eta vs tors. theta energy: -70.062
Dist. restrs. and SS energy: 9.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1328.736192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.736192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.087602 (E_RNA)
where:
Base-Base interactions energy: -945.934
where: short stacking energy: -388.704
Base-Backbone interact. energy: -2.083
local terms energy: -383.070434
where:
bonds (distance) C4'-P energy: -73.292
bonds (distance) P-C4' energy: -64.170
flat angles C4'-P-C4' energy: -76.541
flat angles P-C4'-P energy: -61.203
tors. eta vs tors. theta energy: -107.865
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: 2, replica: 7
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1307.098056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.098056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.645069 (E_RNA)
where:
Base-Base interactions energy: -918.508
where: short stacking energy: -379.197
Base-Backbone interact. energy: -3.028
local terms energy: -387.108783
where:
bonds (distance) C4'-P energy: -66.235
bonds (distance) P-C4' energy: -66.489
flat angles C4'-P-C4' energy: -83.474
flat angles P-C4'-P energy: -56.277
tors. eta vs tors. theta energy: -114.633
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1245.535025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.535025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.734354 (E_RNA)
where:
Base-Base interactions energy: -875.765
where: short stacking energy: -351.232
Base-Backbone interact. energy: -2.150
local terms energy: -369.818652
where:
bonds (distance) C4'-P energy: -69.069
bonds (distance) P-C4' energy: -65.528
flat angles C4'-P-C4' energy: -78.900
flat angles P-C4'-P energy: -56.434
tors. eta vs tors. theta energy: -99.888
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1235.297143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.297143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.345182 (E_RNA)
where:
Base-Base interactions energy: -883.264
where: short stacking energy: -352.944
Base-Backbone interact. energy: 0.245
local terms energy: -355.326152
where:
bonds (distance) C4'-P energy: -63.722
bonds (distance) P-C4' energy: -67.451
flat angles C4'-P-C4' energy: -68.648
flat angles P-C4'-P energy: -52.631
tors. eta vs tors. theta energy: -102.874
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: 5, replica: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -1174.665892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.665892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.195214 (E_RNA)
where:
Base-Base interactions energy: -816.275
where: short stacking energy: -326.171
Base-Backbone interact. energy: -0.033
local terms energy: -359.887433
where:
bonds (distance) C4'-P energy: -55.674
bonds (distance) P-C4' energy: -66.060
flat angles C4'-P-C4' energy: -85.053
flat angles P-C4'-P energy: -56.850
tors. eta vs tors. theta energy: -96.251
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: 6, replica: 4
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -1159.430144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.430144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.151093 (E_RNA)
where:
Base-Base interactions energy: -814.643
where: short stacking energy: -330.805
Base-Backbone interact. energy: 1.396
local terms energy: -348.694765
where:
bonds (distance) C4'-P energy: -68.185
bonds (distance) P-C4' energy: -58.810
flat angles C4'-P-C4' energy: -73.722
flat angles P-C4'-P energy: -46.364
tors. eta vs tors. theta energy: -101.614
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -1137.004638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.004638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.828381 (E_RNA)
where:
Base-Base interactions energy: -829.741
where: short stacking energy: -328.547
Base-Backbone interact. energy: 0.174
local terms energy: -310.261835
where:
bonds (distance) C4'-P energy: -54.306
bonds (distance) P-C4' energy: -47.771
flat angles C4'-P-C4' energy: -72.956
flat angles P-C4'-P energy: -43.478
tors. eta vs tors. theta energy: -91.750
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -1094.797603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.797603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.548316 (E_RNA)
where:
Base-Base interactions energy: -774.530
where: short stacking energy: -310.873
Base-Backbone interact. energy: 2.319
local terms energy: -325.337963
where:
bonds (distance) C4'-P energy: -56.368
bonds (distance) P-C4' energy: -62.875
flat angles C4'-P-C4' energy: -62.206
flat angles P-C4'-P energy: -51.223
tors. eta vs tors. theta energy: -92.666
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: 9, replica: 6
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -1052.564751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.564751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.934155 (E_RNA)
where:
Base-Base interactions energy: -758.317
where: short stacking energy: -303.794
Base-Backbone interact. energy: 2.376
local terms energy: -300.992984
where:
bonds (distance) C4'-P energy: -48.692
bonds (distance) P-C4' energy: -55.339
flat angles C4'-P-C4' energy: -69.215
flat angles P-C4'-P energy: -43.436
tors. eta vs tors. theta energy: -84.310
Dist. restrs. and SS energy: 4.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -967.297234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.297234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.122621 (E_RNA)
where:
Base-Base interactions energy: -697.091
where: short stacking energy: -284.120
Base-Backbone interact. energy: 1.649
local terms energy: -279.680903
where:
bonds (distance) C4'-P energy: -55.447
bonds (distance) P-C4' energy: -53.752
flat angles C4'-P-C4' energy: -59.266
flat angles P-C4'-P energy: -39.051
tors. eta vs tors. theta energy: -72.164
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: 1, replica: 7
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1301.329882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.329882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.471575 (E_RNA)
where:
Base-Base interactions energy: -928.135
where: short stacking energy: -372.724
Base-Backbone interact. energy: -2.259
local terms energy: -373.875781
where:
bonds (distance) C4'-P energy: -69.281
bonds (distance) P-C4' energy: -73.209
flat angles C4'-P-C4' energy: -73.807
flat angles P-C4'-P energy: -46.071
tors. eta vs tors. theta energy: -111.509
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1301.139389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.139389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.031478 (E_RNA)
where:
Base-Base interactions energy: -947.118
where: short stacking energy: -389.649
Base-Backbone interact. energy: -2.946
local terms energy: -352.967492
where:
bonds (distance) C4'-P energy: -57.650
bonds (distance) P-C4' energy: -71.875
flat angles C4'-P-C4' energy: -75.299
flat angles P-C4'-P energy: -37.773
tors. eta vs tors. theta energy: -110.371
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: 3, replica: 1
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1275.068406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.068406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.809082 (E_RNA)
where:
Base-Base interactions energy: -915.184
where: short stacking energy: -387.196
Base-Backbone interact. energy: -0.450
local terms energy: -361.174665
where:
bonds (distance) C4'-P energy: -61.709
bonds (distance) P-C4' energy: -64.320
flat angles C4'-P-C4' energy: -71.184
flat angles P-C4'-P energy: -56.373
tors. eta vs tors. theta energy: -107.589
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1228.234993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.234993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.894787 (E_RNA)
where:
Base-Base interactions energy: -869.744
where: short stacking energy: -351.768
Base-Backbone interact. energy: -0.269
local terms energy: -359.881564
where:
bonds (distance) C4'-P energy: -58.642
bonds (distance) P-C4' energy: -70.143
flat angles C4'-P-C4' energy: -78.344
flat angles P-C4'-P energy: -44.951
tors. eta vs tors. theta energy: -107.801
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -1174.011106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.011106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.826813 (E_RNA)
where:
Base-Base interactions energy: -837.286
where: short stacking energy: -343.673
Base-Backbone interact. energy: -0.107
local terms energy: -339.433849
where:
bonds (distance) C4'-P energy: -51.817
bonds (distance) P-C4' energy: -57.611
flat angles C4'-P-C4' energy: -74.180
flat angles P-C4'-P energy: -54.247
tors. eta vs tors. theta energy: -101.578
Dist. restrs. and SS energy: 2.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -1117.801910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.801910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.376817 (E_RNA)
where:
Base-Base interactions energy: -792.542
where: short stacking energy: -322.097
Base-Backbone interact. energy: -2.031
local terms energy: -327.352928
where:
bonds (distance) C4'-P energy: -56.362
bonds (distance) P-C4' energy: -62.722
flat angles C4'-P-C4' energy: -60.869
flat angles P-C4'-P energy: -52.043
tors. eta vs tors. theta energy: -95.356
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -1115.320323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.320323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.210755 (E_RNA)
where:
Base-Base interactions energy: -790.274
where: short stacking energy: -321.447
Base-Backbone interact. energy: -0.959
local terms energy: -326.977852
where:
bonds (distance) C4'-P energy: -51.933
bonds (distance) P-C4' energy: -57.307
flat angles C4'-P-C4' energy: -73.984
flat angles P-C4'-P energy: -48.860
tors. eta vs tors. theta energy: -94.894
Dist. restrs. and SS energy: 2.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -1105.294460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.294460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.949302 (E_RNA)
where:
Base-Base interactions energy: -801.516
where: short stacking energy: -321.459
Base-Backbone interact. energy: -1.527
local terms energy: -305.906616
where:
bonds (distance) C4'-P energy: -45.361
bonds (distance) P-C4' energy: -61.626
flat angles C4'-P-C4' energy: -69.633
flat angles P-C4'-P energy: -39.283
tors. eta vs tors. theta energy: -90.004
Dist. restrs. and SS energy: 3.655 (S_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: 310
Temperature: 1.300000
Total energy: -1086.752583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.752583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.139310 (E_RNA)
where:
Base-Base interactions energy: -781.503
where: short stacking energy: -321.061
Base-Backbone interact. energy: -0.143
local terms energy: -307.493106
where:
bonds (distance) C4'-P energy: -38.382
bonds (distance) P-C4' energy: -65.014
flat angles C4'-P-C4' energy: -62.008
flat angles P-C4'-P energy: -46.748
tors. eta vs tors. theta energy: -95.341
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -973.359825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.359825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.073352 (E_RNA)
where:
Base-Base interactions energy: -717.900
where: short stacking energy: -287.101
Base-Backbone interact. energy: 0.365
local terms energy: -265.538752
where:
bonds (distance) C4'-P energy: -51.661
bonds (distance) P-C4' energy: -46.759
flat angles C4'-P-C4' energy: -60.876
flat angles P-C4'-P energy: -35.908
tors. eta vs tors. theta energy: -70.336
Dist. restrs. and SS energy: 9.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1305.859318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.859318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.629550 (E_RNA)
where:
Base-Base interactions energy: -914.704
where: short stacking energy: -364.170
Base-Backbone interact. energy: -1.978
local terms energy: -390.947679
where:
bonds (distance) C4'-P energy: -72.694
bonds (distance) P-C4' energy: -76.319
flat angles C4'-P-C4' energy: -82.190
flat angles P-C4'-P energy: -51.013
tors. eta vs tors. theta energy: -108.732
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1330.636776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.636776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.184620 (E_RNA)
where:
Base-Base interactions energy: -950.435
where: short stacking energy: -391.423
Base-Backbone interact. energy: -1.418
local terms energy: -380.332034
where:
bonds (distance) C4'-P energy: -65.586
bonds (distance) P-C4' energy: -72.741
flat angles C4'-P-C4' energy: -76.893
flat angles P-C4'-P energy: -50.873
tors. eta vs tors. theta energy: -114.239
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: 3, replica: 1
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1244.129540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.129540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.425661 (E_RNA)
where:
Base-Base interactions energy: -895.833
where: short stacking energy: -374.822
Base-Backbone interact. energy: -0.488
local terms energy: -350.104644
where:
bonds (distance) C4'-P energy: -58.025
bonds (distance) P-C4' energy: -58.176
flat angles C4'-P-C4' energy: -73.811
flat angles P-C4'-P energy: -53.708
tors. eta vs tors. theta energy: -106.384
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: 4, replica: 2
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1204.345236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.345236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.959997 (E_RNA)
where:
Base-Base interactions energy: -863.063
where: short stacking energy: -352.182
Base-Backbone interact. energy: 2.953
local terms energy: -346.850554
where:
bonds (distance) C4'-P energy: -58.145
bonds (distance) P-C4' energy: -61.176
flat angles C4'-P-C4' energy: -76.773
flat angles P-C4'-P energy: -50.989
tors. eta vs tors. theta energy: -99.767
Dist. restrs. and SS energy: 2.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -1159.997929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.997929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.845825 (E_RNA)
where:
Base-Base interactions energy: -816.291
where: short stacking energy: -335.007
Base-Backbone interact. energy: -0.523
local terms energy: -345.031383
where:
bonds (distance) C4'-P energy: -60.257
bonds (distance) P-C4' energy: -70.384
flat angles C4'-P-C4' energy: -68.719
flat angles P-C4'-P energy: -48.879
tors. eta vs tors. theta energy: -96.792
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: 6, replica: 4
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -1139.032643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.032643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.511690 (E_RNA)
where:
Base-Base interactions energy: -827.463
where: short stacking energy: -339.021
Base-Backbone interact. energy: 0.516
local terms energy: -314.564281
where:
bonds (distance) C4'-P energy: -50.537
bonds (distance) P-C4' energy: -57.119
flat angles C4'-P-C4' energy: -62.362
flat angles P-C4'-P energy: -51.829
tors. eta vs tors. theta energy: -92.717
Dist. restrs. and SS energy: 2.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -1112.674258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.674258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.966162 (E_RNA)
where:
Base-Base interactions energy: -790.797
where: short stacking energy: -311.532
Base-Backbone interact. energy: -1.097
local terms energy: -324.072016
where:
bonds (distance) C4'-P energy: -69.819
bonds (distance) P-C4' energy: -54.138
flat angles C4'-P-C4' energy: -64.859
flat angles P-C4'-P energy: -44.987
tors. eta vs tors. theta energy: -90.270
Dist. restrs. and SS energy: 3.292 (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: 5
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -1075.268288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.268288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.813876 (E_RNA)
where:
Base-Base interactions energy: -768.835
where: short stacking energy: -317.872
Base-Backbone interact. energy: -0.573
local terms energy: -310.406165
where:
bonds (distance) C4'-P energy: -60.401
bonds (distance) P-C4' energy: -56.968
flat angles C4'-P-C4' energy: -68.975
flat angles P-C4'-P energy: -37.581
tors. eta vs tors. theta energy: -86.481
Dist. restrs. and SS energy: 4.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -1060.933265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.933265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.201586 (E_RNA)
where:
Base-Base interactions energy: -754.607
where: short stacking energy: -297.424
Base-Backbone interact. energy: -0.181
local terms energy: -309.414123
where:
bonds (distance) C4'-P energy: -45.051
bonds (distance) P-C4' energy: -64.503
flat angles C4'-P-C4' energy: -63.432
flat angles P-C4'-P energy: -44.548
tors. eta vs tors. theta energy: -91.879
Dist. restrs. and SS energy: 3.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -960.297529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.297529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.608968 (E_RNA)
where:
Base-Base interactions energy: -688.914
where: short stacking energy: -294.640
Base-Backbone interact. energy: 1.495
local terms energy: -278.189654
where:
bonds (distance) C4'-P energy: -54.117
bonds (distance) P-C4' energy: -53.108
flat angles C4'-P-C4' energy: -58.604
flat angles P-C4'-P energy: -36.686
tors. eta vs tors. theta energy: -75.675
Dist. restrs. and SS energy: 5.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1319.103215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.103215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.953412 (E_RNA)
where:
Base-Base interactions energy: -926.812
where: short stacking energy: -372.278
Base-Backbone interact. energy: -1.342
local terms energy: -392.799503
where:
bonds (distance) C4'-P energy: -73.600
bonds (distance) P-C4' energy: -77.265
flat angles C4'-P-C4' energy: -77.300
flat angles P-C4'-P energy: -53.108
tors. eta vs tors. theta energy: -111.526
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: 2, replica: 3
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1292.014129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.014129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.599025 (E_RNA)
where:
Base-Base interactions energy: -918.129
where: short stacking energy: -381.481
Base-Backbone interact. energy: -1.283
local terms energy: -374.187852
where:
bonds (distance) C4'-P energy: -57.419
bonds (distance) P-C4' energy: -72.558
flat angles C4'-P-C4' energy: -76.503
flat angles P-C4'-P energy: -62.138
tors. eta vs tors. theta energy: -105.569
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1233.564172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.564172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.050246 (E_RNA)
where:
Base-Base interactions energy: -867.361
where: short stacking energy: -347.511
Base-Backbone interact. energy: -0.404
local terms energy: -368.285248
where:
bonds (distance) C4'-P energy: -61.976
bonds (distance) P-C4' energy: -73.933
flat angles C4'-P-C4' energy: -79.948
flat angles P-C4'-P energy: -49.298
tors. eta vs tors. theta energy: -103.130
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1211.506670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.506670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.710052 (E_RNA)
where:
Base-Base interactions energy: -855.398
where: short stacking energy: -350.028
Base-Backbone interact. energy: -1.070
local terms energy: -357.242575
where:
bonds (distance) C4'-P energy: -63.407
bonds (distance) P-C4' energy: -65.900
flat angles C4'-P-C4' energy: -73.835
flat angles P-C4'-P energy: -54.918
tors. eta vs tors. theta energy: -99.183
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: 5, replica: 8
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -1167.995047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.995047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.716033 (E_RNA)
where:
Base-Base interactions energy: -845.410
where: short stacking energy: -340.543
Base-Backbone interact. energy: 0.733
local terms energy: -326.038618
where:
bonds (distance) C4'-P energy: -55.386
bonds (distance) P-C4' energy: -55.353
flat angles C4'-P-C4' energy: -80.073
flat angles P-C4'-P energy: -48.301
tors. eta vs tors. theta energy: -86.925
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: 4
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -1121.740512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.740512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.356048 (E_RNA)
where:
Base-Base interactions energy: -815.925
where: short stacking energy: -322.420
Base-Backbone interact. energy: -1.472
local terms energy: -306.959941
where:
bonds (distance) C4'-P energy: -53.682
bonds (distance) P-C4' energy: -55.537
flat angles C4'-P-C4' energy: -73.287
flat angles P-C4'-P energy: -35.526
tors. eta vs tors. theta energy: -88.929
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -1103.774966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.774966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.098730 (E_RNA)
where:
Base-Base interactions energy: -795.815
where: short stacking energy: -325.056
Base-Backbone interact. energy: -0.710
local terms energy: -309.574233
where:
bonds (distance) C4'-P energy: -54.091
bonds (distance) P-C4' energy: -51.505
flat angles C4'-P-C4' energy: -69.708
flat angles P-C4'-P energy: -39.579
tors. eta vs tors. theta energy: -94.692
Dist. restrs. and SS energy: 2.324 (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: 9
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -1086.854746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.854746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.479437 (E_RNA)
where:
Base-Base interactions energy: -775.543
where: short stacking energy: -320.584
Base-Backbone interact. energy: 4.895
local terms energy: -318.832009
where:
bonds (distance) C4'-P energy: -45.337
bonds (distance) P-C4' energy: -59.009
flat angles C4'-P-C4' energy: -76.875
flat angles P-C4'-P energy: -41.244
tors. eta vs tors. theta energy: -96.367
Dist. restrs. and SS energy: 2.625 (S_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: 312
Temperature: 1.300000
Total energy: -1034.111370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.111370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.543208 (E_RNA)
where:
Base-Base interactions energy: -746.241
where: short stacking energy: -298.255
Base-Backbone interact. energy: 1.867
local terms energy: -294.169395
where:
bonds (distance) C4'-P energy: -60.264
bonds (distance) P-C4' energy: -50.343
flat angles C4'-P-C4' energy: -67.615
flat angles P-C4'-P energy: -36.134
tors. eta vs tors. theta energy: -79.815
Dist. restrs. and SS energy: 4.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -939.552906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.552906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.938668 (E_RNA)
where:
Base-Base interactions energy: -660.039
where: short stacking energy: -258.347
Base-Backbone interact. energy: 1.534
local terms energy: -286.433169
where:
bonds (distance) C4'-P energy: -51.912
bonds (distance) P-C4' energy: -59.990
flat angles C4'-P-C4' energy: -65.014
flat angles P-C4'-P energy: -35.739
tors. eta vs tors. theta energy: -73.778
Dist. restrs. and SS energy: 5.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1319.993792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.993792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.594377 (E_RNA)
where:
Base-Base interactions energy: -930.821
where: short stacking energy: -393.387
Base-Backbone interact. energy: -1.989
local terms energy: -388.784238
where:
bonds (distance) C4'-P energy: -63.357
bonds (distance) P-C4' energy: -75.141
flat angles C4'-P-C4' energy: -79.157
flat angles P-C4'-P energy: -56.284
tors. eta vs tors. theta energy: -114.845
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1261.986740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.986740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.814182 (E_RNA)
where:
Base-Base interactions energy: -896.626
where: short stacking energy: -372.504
Base-Backbone interact. energy: -0.538
local terms energy: -366.649987
where:
bonds (distance) C4'-P energy: -61.689
bonds (distance) P-C4' energy: -66.630
flat angles C4'-P-C4' energy: -77.958
flat angles P-C4'-P energy: -54.733
tors. eta vs tors. theta energy: -105.640
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1290.451086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.451086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.092893 (E_RNA)
where:
Base-Base interactions energy: -910.274
where: short stacking energy: -376.016
Base-Backbone interact. energy: -2.623
local terms energy: -381.195787
where:
bonds (distance) C4'-P energy: -64.939
bonds (distance) P-C4' energy: -68.603
flat angles C4'-P-C4' energy: -73.390
flat angles P-C4'-P energy: -63.229
tors. eta vs tors. theta energy: -111.034
Dist. restrs. and SS energy: 3.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1209.405595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.405595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.163934 (E_RNA)
where:
Base-Base interactions energy: -854.758
where: short stacking energy: -342.789
Base-Backbone interact. energy: -2.483
local terms energy: -353.923346
where:
bonds (distance) C4'-P energy: -62.256
bonds (distance) P-C4' energy: -59.080
flat angles C4'-P-C4' energy: -77.908
flat angles P-C4'-P energy: -57.450
tors. eta vs tors. theta energy: -97.228
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -1160.483101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.483101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.924232 (E_RNA)
where:
Base-Base interactions energy: -833.342
where: short stacking energy: -352.248
Base-Backbone interact. energy: -1.420
local terms energy: -327.162359
where:
bonds (distance) C4'-P energy: -55.513
bonds (distance) P-C4' energy: -55.817
flat angles C4'-P-C4' energy: -80.853
flat angles P-C4'-P energy: -43.380
tors. eta vs tors. theta energy: -91.599
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: 6, replica: 5
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -1131.902741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.902741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.470008 (E_RNA)
where:
Base-Base interactions energy: -818.208
where: short stacking energy: -330.687
Base-Backbone interact. energy: 0.039
local terms energy: -315.301650
where:
bonds (distance) C4'-P energy: -60.810
bonds (distance) P-C4' energy: -49.827
flat angles C4'-P-C4' energy: -64.602
flat angles P-C4'-P energy: -43.342
tors. eta vs tors. theta energy: -96.721
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: 7, replica: 4
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -1126.579198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.579198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.081747 (E_RNA)
where:
Base-Base interactions energy: -808.485
where: short stacking energy: -324.222
Base-Backbone interact. energy: -0.046
local terms energy: -320.549984
where:
bonds (distance) C4'-P energy: -53.232
bonds (distance) P-C4' energy: -63.826
flat angles C4'-P-C4' energy: -68.284
flat angles P-C4'-P energy: -40.941
tors. eta vs tors. theta energy: -94.266
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: 8, replica: 9
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -1094.342736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.342736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.917251 (E_RNA)
where:
Base-Base interactions energy: -800.497
where: short stacking energy: -320.608
Base-Backbone interact. energy: 0.338
local terms energy: -297.757754
where:
bonds (distance) C4'-P energy: -52.739
bonds (distance) P-C4' energy: -58.408
flat angles C4'-P-C4' energy: -59.773
flat angles P-C4'-P energy: -36.968
tors. eta vs tors. theta energy: -89.870
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -1034.090022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.090022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.453020 (E_RNA)
where:
Base-Base interactions energy: -741.169
where: short stacking energy: -284.442
Base-Backbone interact. energy: -0.219
local terms energy: -300.064874
where:
bonds (distance) C4'-P energy: -58.160
bonds (distance) P-C4' energy: -53.640
flat angles C4'-P-C4' energy: -59.762
flat angles P-C4'-P energy: -44.188
tors. eta vs tors. theta energy: -84.315
Dist. restrs. and SS energy: 7.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -1010.387208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.387208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.996922 (E_RNA)
where:
Base-Base interactions energy: -763.711
where: short stacking energy: -297.200
Base-Backbone interact. energy: 8.311
local terms energy: -259.596541
where:
bonds (distance) C4'-P energy: -42.411
bonds (distance) P-C4' energy: -35.968
flat angles C4'-P-C4' energy: -65.206
flat angles P-C4'-P energy: -41.176
tors. eta vs tors. theta energy: -74.836
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: 7
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1327.782779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.782779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.809608 (E_RNA)
where:
Base-Base interactions energy: -933.274
where: short stacking energy: -394.399
Base-Backbone interact. energy: -2.607
local terms energy: -393.928342
where:
bonds (distance) C4'-P energy: -69.902
bonds (distance) P-C4' energy: -66.150
flat angles C4'-P-C4' energy: -83.083
flat angles P-C4'-P energy: -54.982
tors. eta vs tors. theta energy: -119.812
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1269.818639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.818639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.866574 (E_RNA)
where:
Base-Base interactions energy: -897.142
where: short stacking energy: -373.467
Base-Backbone interact. energy: -0.704
local terms energy: -374.020493
where:
bonds (distance) C4'-P energy: -71.226
bonds (distance) P-C4' energy: -58.882
flat angles C4'-P-C4' energy: -77.247
flat angles P-C4'-P energy: -54.305
tors. eta vs tors. theta energy: -112.361
Dist. restrs. and SS energy: 2.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1285.456648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.456648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.186420 (E_RNA)
where:
Base-Base interactions energy: -912.813
where: short stacking energy: -374.816
Base-Backbone interact. energy: -1.185
local terms energy: -374.188730
where:
bonds (distance) C4'-P energy: -60.136
bonds (distance) P-C4' energy: -74.551
flat angles C4'-P-C4' energy: -80.949
flat angles P-C4'-P energy: -52.802
tors. eta vs tors. theta energy: -105.751
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: 2
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1200.623871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.623871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.874369 (E_RNA)
where:
Base-Base interactions energy: -845.985
where: short stacking energy: -339.646
Base-Backbone interact. energy: -1.382
local terms energy: -354.507410
where:
bonds (distance) C4'-P energy: -58.985
bonds (distance) P-C4' energy: -68.503
flat angles C4'-P-C4' energy: -73.346
flat angles P-C4'-P energy: -53.926
tors. eta vs tors. theta energy: -99.748
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -1175.509397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.509397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.605132 (E_RNA)
where:
Base-Base interactions energy: -824.086
where: short stacking energy: -335.289
Base-Backbone interact. energy: -1.018
local terms energy: -355.955765
where:
bonds (distance) C4'-P energy: -57.339
bonds (distance) P-C4' energy: -66.448
flat angles C4'-P-C4' energy: -71.610
flat angles P-C4'-P energy: -51.740
tors. eta vs tors. theta energy: -108.819
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.454 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -1158.320657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.320657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.159746 (E_RNA)
where:
Base-Base interactions energy: -829.946
where: short stacking energy: -323.247
Base-Backbone interact. energy: -1.927
local terms energy: -328.286644
where:
bonds (distance) C4'-P energy: -56.822
bonds (distance) P-C4' energy: -50.055
flat angles C4'-P-C4' energy: -71.239
flat angles P-C4'-P energy: -54.154
tors. eta vs tors. theta energy: -96.017
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -1104.797470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.797470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.818248 (E_RNA)
where:
Base-Base interactions energy: -781.195
where: short stacking energy: -320.095
Base-Backbone interact. energy: 0.545
local terms energy: -326.168234
where:
bonds (distance) C4'-P energy: -58.524
bonds (distance) P-C4' energy: -68.091
flat angles C4'-P-C4' energy: -68.788
flat angles P-C4'-P energy: -45.897
tors. eta vs tors. theta energy: -84.868
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: 314
Temperature: 1.250000
Total energy: -1090.117424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.117424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.639220 (E_RNA)
where:
Base-Base interactions energy: -773.348
where: short stacking energy: -303.750
Base-Backbone interact. energy: -1.149
local terms energy: -318.141685
where:
bonds (distance) C4'-P energy: -54.866
bonds (distance) P-C4' energy: -65.179
flat angles C4'-P-C4' energy: -62.073
flat angles P-C4'-P energy: -40.031
tors. eta vs tors. theta energy: -95.993
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -1013.886247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.886247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.579728 (E_RNA)
where:
Base-Base interactions energy: -737.426
where: short stacking energy: -296.789
Base-Backbone interact. energy: 4.033
local terms energy: -289.186482
where:
bonds (distance) C4'-P energy: -55.094
bonds (distance) P-C4' energy: -60.998
flat angles C4'-P-C4' energy: -55.227
flat angles P-C4'-P energy: -45.526
tors. eta vs tors. theta energy: -72.343
Dist. restrs. and SS energy: 8.693 (S_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: 314
Temperature: 1.350000
Total energy: -999.414775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.414775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.156977 (E_RNA)
where:
Base-Base interactions energy: -720.635
where: short stacking energy: -289.826
Base-Backbone interact. energy: 1.561
local terms energy: -283.082833
where:
bonds (distance) C4'-P energy: -60.043
bonds (distance) P-C4' energy: -56.596
flat angles C4'-P-C4' energy: -59.872
flat angles P-C4'-P energy: -32.866
tors. eta vs tors. theta energy: -73.705
Dist. restrs. and SS energy: 2.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1312.596613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.596613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.522826 (E_RNA)
where:
Base-Base interactions energy: -925.066
where: short stacking energy: -381.434
Base-Backbone interact. energy: -1.293
local terms energy: -388.164187
where:
bonds (distance) C4'-P energy: -71.627
bonds (distance) P-C4' energy: -69.062
flat angles C4'-P-C4' energy: -78.783
flat angles P-C4'-P energy: -56.691
tors. eta vs tors. theta energy: -112.001
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1309.704061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.704061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.843604 (E_RNA)
where:
Base-Base interactions energy: -934.963
where: short stacking energy: -393.610
Base-Backbone interact. energy: -2.433
local terms energy: -374.447933
where:
bonds (distance) C4'-P energy: -63.009
bonds (distance) P-C4' energy: -73.852
flat angles C4'-P-C4' energy: -78.127
flat angles P-C4'-P energy: -51.179
tors. eta vs tors. theta energy: -108.281
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: 3, replica: 1
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1255.574927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.574927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.062691 (E_RNA)
where:
Base-Base interactions energy: -895.168
where: short stacking energy: -368.384
Base-Backbone interact. energy: -0.070
local terms energy: -361.824437
where:
bonds (distance) C4'-P energy: -65.168
bonds (distance) P-C4' energy: -65.319
flat angles C4'-P-C4' energy: -78.361
flat angles P-C4'-P energy: -48.408
tors. eta vs tors. theta energy: -104.568
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1205.703944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.703944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.578383 (E_RNA)
where:
Base-Base interactions energy: -847.920
where: short stacking energy: -339.837
Base-Backbone interact. energy: -1.232
local terms energy: -360.427131
where:
bonds (distance) C4'-P energy: -63.621
bonds (distance) P-C4' energy: -65.024
flat angles C4'-P-C4' energy: -74.325
flat angles P-C4'-P energy: -57.336
tors. eta vs tors. theta energy: -100.121
Dist. restrs. and SS energy: 3.874 (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: 5
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -1167.383420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.383420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.678006 (E_RNA)
where:
Base-Base interactions energy: -849.079
where: short stacking energy: -345.635
Base-Backbone interact. energy: 1.337
local terms energy: -320.936168
where:
bonds (distance) C4'-P energy: -52.020
bonds (distance) P-C4' energy: -62.687
flat angles C4'-P-C4' energy: -57.052
flat angles P-C4'-P energy: -48.328
tors. eta vs tors. theta energy: -100.849
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -1131.585462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.585462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.885143 (E_RNA)
where:
Base-Base interactions energy: -797.871
where: short stacking energy: -322.489
Base-Backbone interact. energy: -0.880
local terms energy: -335.134732
where:
bonds (distance) C4'-P energy: -59.011
bonds (distance) P-C4' energy: -60.754
flat angles C4'-P-C4' energy: -69.856
flat angles P-C4'-P energy: -45.835
tors. eta vs tors. theta energy: -99.679
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -1109.184584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.184584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.647411 (E_RNA)
where:
Base-Base interactions energy: -807.125
where: short stacking energy: -323.505
Base-Backbone interact. energy: -0.816
local terms energy: -303.706599
where:
bonds (distance) C4'-P energy: -55.955
bonds (distance) P-C4' energy: -54.212
flat angles C4'-P-C4' energy: -65.158
flat angles P-C4'-P energy: -40.835
tors. eta vs tors. theta energy: -87.546
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: 8, replica: 10
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -1047.374616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.374616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.967243 (E_RNA)
where:
Base-Base interactions energy: -774.219
where: short stacking energy: -320.380
Base-Backbone interact. energy: 0.230
local terms energy: -276.977441
where:
bonds (distance) C4'-P energy: -51.633
bonds (distance) P-C4' energy: -54.755
flat angles C4'-P-C4' energy: -56.682
flat angles P-C4'-P energy: -31.398
tors. eta vs tors. theta energy: -82.510
Dist. restrs. and SS energy: 3.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -1074.922277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.922277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.548224 (E_RNA)
where:
Base-Base interactions energy: -769.666
where: short stacking energy: -313.670
Base-Backbone interact. energy: -0.596
local terms energy: -307.346753
where:
bonds (distance) C4'-P energy: -57.052
bonds (distance) P-C4' energy: -54.683
flat angles C4'-P-C4' energy: -68.493
flat angles P-C4'-P energy: -46.871
tors. eta vs tors. theta energy: -80.248
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -1006.563140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.563140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.174006 (E_RNA)
where:
Base-Base interactions energy: -734.076
where: short stacking energy: -280.638
Base-Backbone interact. energy: -0.360
local terms energy: -274.738046
where:
bonds (distance) C4'-P energy: -39.250
bonds (distance) P-C4' energy: -51.624
flat angles C4'-P-C4' energy: -55.596
flat angles P-C4'-P energy: -42.308
tors. eta vs tors. theta energy: -85.960
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1299.670898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.670898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.030574 (E_RNA)
where:
Base-Base interactions energy: -908.253
where: short stacking energy: -390.138
Base-Backbone interact. energy: -2.357
local terms energy: -390.420372
where:
bonds (distance) C4'-P energy: -58.367
bonds (distance) P-C4' energy: -74.565
flat angles C4'-P-C4' energy: -84.909
flat angles P-C4'-P energy: -61.154
tors. eta vs tors. theta energy: -111.426
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1297.687559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.687559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.106272 (E_RNA)
where:
Base-Base interactions energy: -937.263
where: short stacking energy: -369.555
Base-Backbone interact. energy: -1.893
local terms energy: -360.950388
where:
bonds (distance) C4'-P energy: -58.258
bonds (distance) P-C4' energy: -77.298
flat angles C4'-P-C4' energy: -70.555
flat angles P-C4'-P energy: -48.124
tors. eta vs tors. theta energy: -106.715
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1226.427745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.427745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.660882 (E_RNA)
where:
Base-Base interactions energy: -867.501
where: short stacking energy: -362.344
Base-Backbone interact. energy: -0.389
local terms energy: -360.771318
where:
bonds (distance) C4'-P energy: -60.811
bonds (distance) P-C4' energy: -71.154
flat angles C4'-P-C4' energy: -71.924
flat angles P-C4'-P energy: -50.493
tors. eta vs tors. theta energy: -106.389
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1225.853309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.853309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.908573 (E_RNA)
where:
Base-Base interactions energy: -869.721
where: short stacking energy: -359.904
Base-Backbone interact. energy: -0.711
local terms energy: -358.476377
where:
bonds (distance) C4'-P energy: -64.253
bonds (distance) P-C4' energy: -59.637
flat angles C4'-P-C4' energy: -71.974
flat angles P-C4'-P energy: -57.417
tors. eta vs tors. theta energy: -105.195
Dist. restrs. and SS energy: 3.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -1153.412212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.412212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.506239 (E_RNA)
where:
Base-Base interactions energy: -820.106
where: short stacking energy: -337.597
Base-Backbone interact. energy: -0.956
local terms energy: -335.444162
where:
bonds (distance) C4'-P energy: -62.387
bonds (distance) P-C4' energy: -65.116
flat angles C4'-P-C4' energy: -70.548
flat angles P-C4'-P energy: -44.040
tors. eta vs tors. theta energy: -93.354
Dist. restrs. and SS energy: 3.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -1127.460381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.460381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.103260 (E_RNA)
where:
Base-Base interactions energy: -804.732
where: short stacking energy: -322.971
Base-Backbone interact. energy: -0.172
local terms energy: -324.199615
where:
bonds (distance) C4'-P energy: -62.275
bonds (distance) P-C4' energy: -58.568
flat angles C4'-P-C4' energy: -60.448
flat angles P-C4'-P energy: -45.638
tors. eta vs tors. theta energy: -97.270
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -1095.252247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.252247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.027645 (E_RNA)
where:
Base-Base interactions energy: -757.357
where: short stacking energy: -315.359
Base-Backbone interact. energy: -0.016
local terms energy: -340.654663
where:
bonds (distance) C4'-P energy: -59.187
bonds (distance) P-C4' energy: -73.679
flat angles C4'-P-C4' energy: -69.844
flat angles P-C4'-P energy: -49.994
tors. eta vs tors. theta energy: -87.950
Dist. restrs. and SS energy: 2.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -1050.389288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.389288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.482425 (E_RNA)
where:
Base-Base interactions energy: -756.816
where: short stacking energy: -301.785
Base-Backbone interact. energy: 1.619
local terms energy: -299.285390
where:
bonds (distance) C4'-P energy: -50.110
bonds (distance) P-C4' energy: -77.213
flat angles C4'-P-C4' energy: -59.555
flat angles P-C4'-P energy: -38.512
tors. eta vs tors. theta energy: -73.896
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: 6
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -1071.466257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.466257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.138092 (E_RNA)
where:
Base-Base interactions energy: -794.448
where: short stacking energy: -323.538
Base-Backbone interact. energy: 0.729
local terms energy: -281.419924
where:
bonds (distance) C4'-P energy: -36.174
bonds (distance) P-C4' energy: -44.898
flat angles C4'-P-C4' energy: -66.566
flat angles P-C4'-P energy: -44.590
tors. eta vs tors. theta energy: -89.191
Dist. restrs. and SS energy: 3.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -1008.748082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.748082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.048790 (E_RNA)
where:
Base-Base interactions energy: -706.264
where: short stacking energy: -278.136
Base-Backbone interact. energy: -0.607
local terms energy: -307.785945
where:
bonds (distance) C4'-P energy: -68.049
bonds (distance) P-C4' energy: -64.306
flat angles C4'-P-C4' energy: -57.091
flat angles P-C4'-P energy: -36.770
tors. eta vs tors. theta energy: -81.569
Dist. restrs. and SS energy: 5.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1301.456737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.456737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.037760 (E_RNA)
where:
Base-Base interactions energy: -923.475
where: short stacking energy: -387.263
Base-Backbone interact. energy: -1.370
local terms energy: -378.192658
where:
bonds (distance) C4'-P energy: -65.865
bonds (distance) P-C4' energy: -68.529
flat angles C4'-P-C4' energy: -79.092
flat angles P-C4'-P energy: -54.096
tors. eta vs tors. theta energy: -110.610
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1314.911166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.911166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.565380 (E_RNA)
where:
Base-Base interactions energy: -947.117
where: short stacking energy: -377.737
Base-Backbone interact. energy: -1.582
local terms energy: -367.865648
where:
bonds (distance) C4'-P energy: -73.028
bonds (distance) P-C4' energy: -63.227
flat angles C4'-P-C4' energy: -66.785
flat angles P-C4'-P energy: -50.947
tors. eta vs tors. theta energy: -113.878
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1222.773176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.773176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.915268 (E_RNA)
where:
Base-Base interactions energy: -873.253
where: short stacking energy: -354.828
Base-Backbone interact. energy: -1.838
local terms energy: -349.824080
where:
bonds (distance) C4'-P energy: -57.686
bonds (distance) P-C4' energy: -70.087
flat angles C4'-P-C4' energy: -62.987
flat angles P-C4'-P energy: -51.750
tors. eta vs tors. theta energy: -107.314
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1196.130059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.130059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.096555 (E_RNA)
where:
Base-Base interactions energy: -852.171
where: short stacking energy: -350.620
Base-Backbone interact. energy: -0.009
local terms energy: -345.916519
where:
bonds (distance) C4'-P energy: -50.795
bonds (distance) P-C4' energy: -62.674
flat angles C4'-P-C4' energy: -74.153
flat angles P-C4'-P energy: -54.504
tors. eta vs tors. theta energy: -103.790
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: 5, replica: 9
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1167.929460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.929460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.603592 (E_RNA)
where:
Base-Base interactions energy: -836.883
where: short stacking energy: -353.857
Base-Backbone interact. energy: -0.805
local terms energy: -332.915460
where:
bonds (distance) C4'-P energy: -55.914
bonds (distance) P-C4' energy: -61.295
flat angles C4'-P-C4' energy: -75.219
flat angles P-C4'-P energy: -42.363
tors. eta vs tors. theta energy: -98.125
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -1152.906567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.906567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.902107 (E_RNA)
where:
Base-Base interactions energy: -818.736
where: short stacking energy: -349.766
Base-Backbone interact. energy: 0.750
local terms energy: -337.916551
where:
bonds (distance) C4'-P energy: -58.651
bonds (distance) P-C4' energy: -59.262
flat angles C4'-P-C4' energy: -74.383
flat angles P-C4'-P energy: -42.329
tors. eta vs tors. theta energy: -103.292
Dist. restrs. and SS energy: 2.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -1110.625988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.625988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.161178 (E_RNA)
where:
Base-Base interactions energy: -807.527
where: short stacking energy: -330.888
Base-Backbone interact. energy: -0.617
local terms energy: -305.017461
where:
bonds (distance) C4'-P energy: -54.729
bonds (distance) P-C4' energy: -52.467
flat angles C4'-P-C4' energy: -67.130
flat angles P-C4'-P energy: -39.305
tors. eta vs tors. theta energy: -91.386
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -1023.798418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.798418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.764519 (E_RNA)
where:
Base-Base interactions energy: -735.297
where: short stacking energy: -281.436
Base-Backbone interact. energy: 4.457
local terms energy: -295.924730
where:
bonds (distance) C4'-P energy: -50.465
bonds (distance) P-C4' energy: -61.537
flat angles C4'-P-C4' energy: -67.350
flat angles P-C4'-P energy: -43.893
tors. eta vs tors. theta energy: -72.680
Dist. restrs. and SS energy: 2.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -1078.313628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.313628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.278274 (E_RNA)
where:
Base-Base interactions energy: -772.332
where: short stacking energy: -305.868
Base-Backbone interact. energy: -0.531
local terms energy: -308.414885
where:
bonds (distance) C4'-P energy: -51.517
bonds (distance) P-C4' energy: -61.970
flat angles C4'-P-C4' energy: -63.323
flat angles P-C4'-P energy: -46.258
tors. eta vs tors. theta energy: -85.348
Dist. restrs. and SS energy: 2.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -1025.950047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.950047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.299095 (E_RNA)
where:
Base-Base interactions energy: -754.745
where: short stacking energy: -297.347
Base-Backbone interact. energy: -1.093
local terms energy: -274.557305
where:
bonds (distance) C4'-P energy: -44.881
bonds (distance) P-C4' energy: -49.115
flat angles C4'-P-C4' energy: -55.504
flat angles P-C4'-P energy: -41.479
tors. eta vs tors. theta energy: -83.578
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1334.487562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.487562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.019218 (E_RNA)
where:
Base-Base interactions energy: -950.361
where: short stacking energy: -400.481
Base-Backbone interact. energy: -1.415
local terms energy: -385.242773
where:
bonds (distance) C4'-P energy: -71.407
bonds (distance) P-C4' energy: -71.010
flat angles C4'-P-C4' energy: -76.454
flat angles P-C4'-P energy: -56.107
tors. eta vs tors. theta energy: -110.265
Dist. restrs. and SS energy: 2.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1271.054561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.054561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.525502 (E_RNA)
where:
Base-Base interactions energy: -901.267
where: short stacking energy: -366.936
Base-Backbone interact. energy: -1.430
local terms energy: -369.828214
where:
bonds (distance) C4'-P energy: -64.577
bonds (distance) P-C4' energy: -64.050
flat angles C4'-P-C4' energy: -79.831
flat angles P-C4'-P energy: -51.071
tors. eta vs tors. theta energy: -110.299
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1219.253441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.253441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.724127 (E_RNA)
where:
Base-Base interactions energy: -862.595
where: short stacking energy: -357.360
Base-Backbone interact. energy: -0.436
local terms energy: -358.693443
where:
bonds (distance) C4'-P energy: -58.085
bonds (distance) P-C4' energy: -66.022
flat angles C4'-P-C4' energy: -79.262
flat angles P-C4'-P energy: -51.686
tors. eta vs tors. theta energy: -103.637
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1199.506684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.506684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.126937 (E_RNA)
where:
Base-Base interactions energy: -839.743
where: short stacking energy: -349.401
Base-Backbone interact. energy: -0.493
local terms energy: -360.891333
where:
bonds (distance) C4'-P energy: -68.304
bonds (distance) P-C4' energy: -73.774
flat angles C4'-P-C4' energy: -67.094
flat angles P-C4'-P energy: -44.161
tors. eta vs tors. theta energy: -107.559
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: 5, replica: 8
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1190.273862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.273862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.161254 (E_RNA)
where:
Base-Base interactions energy: -850.890
where: short stacking energy: -347.779
Base-Backbone interact. energy: -0.212
local terms energy: -341.059083
where:
bonds (distance) C4'-P energy: -53.985
bonds (distance) P-C4' energy: -65.949
flat angles C4'-P-C4' energy: -73.325
flat angles P-C4'-P energy: -48.962
tors. eta vs tors. theta energy: -98.838
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: 6, replica: 9
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -1130.747638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.747638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.493860 (E_RNA)
where:
Base-Base interactions energy: -816.849
where: short stacking energy: -329.361
Base-Backbone interact. energy: -0.006
local terms energy: -319.638282
where:
bonds (distance) C4'-P energy: -51.671
bonds (distance) P-C4' energy: -55.483
flat angles C4'-P-C4' energy: -75.525
flat angles P-C4'-P energy: -47.348
tors. eta vs tors. theta energy: -89.612
Dist. restrs. and SS energy: 5.746 (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: 5
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -1110.311812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.311812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.867888 (E_RNA)
where:
Base-Base interactions energy: -776.815
where: short stacking energy: -332.495
Base-Backbone interact. energy: -0.094
local terms energy: -336.471725
where:
bonds (distance) C4'-P energy: -64.224
bonds (distance) P-C4' energy: -62.257
flat angles C4'-P-C4' energy: -68.678
flat angles P-C4'-P energy: -47.258
tors. eta vs tors. theta energy: -94.055
Dist. restrs. and SS energy: 2.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -1016.068319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.068319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.265990 (E_RNA)
where:
Base-Base interactions energy: -735.192
where: short stacking energy: -282.522
Base-Backbone interact. energy: -1.495
local terms energy: -283.578880
where:
bonds (distance) C4'-P energy: -57.305
bonds (distance) P-C4' energy: -57.782
flat angles C4'-P-C4' energy: -63.291
flat angles P-C4'-P energy: -31.308
tors. eta vs tors. theta energy: -73.894
Dist. restrs. and SS energy: 4.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -1064.683805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.683805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.924420 (E_RNA)
where:
Base-Base interactions energy: -778.646
where: short stacking energy: -313.247
Base-Backbone interact. energy: -1.940
local terms energy: -286.337991
where:
bonds (distance) C4'-P energy: -44.491
bonds (distance) P-C4' energy: -45.019
flat angles C4'-P-C4' energy: -61.582
flat angles P-C4'-P energy: -47.305
tors. eta vs tors. theta energy: -87.941
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -1030.215154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.215154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.751851 (E_RNA)
where:
Base-Base interactions energy: -729.104
where: short stacking energy: -298.802
Base-Backbone interact. energy: 1.508
local terms energy: -304.347195
where:
bonds (distance) C4'-P energy: -60.041
bonds (distance) P-C4' energy: -62.504
flat angles C4'-P-C4' energy: -57.736
flat angles P-C4'-P energy: -38.906
tors. eta vs tors. theta energy: -85.160
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1305.278447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.278447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.680077 (E_RNA)
where:
Base-Base interactions energy: -937.086
where: short stacking energy: -372.425
Base-Backbone interact. energy: -0.567
local terms energy: -370.027324
where:
bonds (distance) C4'-P energy: -65.340
bonds (distance) P-C4' energy: -73.352
flat angles C4'-P-C4' energy: -73.298
flat angles P-C4'-P energy: -50.225
tors. eta vs tors. theta energy: -107.812
Dist. restrs. and SS energy: 2.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1296.840470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.840470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.936353 (E_RNA)
where:
Base-Base interactions energy: -900.971
where: short stacking energy: -391.957
Base-Backbone interact. energy: -0.110
local terms energy: -397.855361
where:
bonds (distance) C4'-P energy: -67.565
bonds (distance) P-C4' energy: -68.101
flat angles C4'-P-C4' energy: -80.767
flat angles P-C4'-P energy: -59.339
tors. eta vs tors. theta energy: -122.083
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -1216.863167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.863167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.553412 (E_RNA)
where:
Base-Base interactions energy: -851.330
where: short stacking energy: -352.781
Base-Backbone interact. energy: -1.383
local terms energy: -365.840448
where:
bonds (distance) C4'-P energy: -63.700
bonds (distance) P-C4' energy: -69.113
flat angles C4'-P-C4' energy: -80.155
flat angles P-C4'-P energy: -46.458
tors. eta vs tors. theta energy: -106.414
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1198.719641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.719641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.262112 (E_RNA)
where:
Base-Base interactions energy: -850.627
where: short stacking energy: -341.583
Base-Backbone interact. energy: 0.343
local terms energy: -350.977855
where:
bonds (distance) C4'-P energy: -65.759
bonds (distance) P-C4' energy: -62.057
flat angles C4'-P-C4' energy: -73.023
flat angles P-C4'-P energy: -48.757
tors. eta vs tors. theta energy: -101.382
Dist. restrs. and SS energy: 2.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -1172.597992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.597992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.089142 (E_RNA)
where:
Base-Base interactions energy: -823.525
where: short stacking energy: -325.599
Base-Backbone interact. energy: 1.243
local terms energy: -351.807336
where:
bonds (distance) C4'-P energy: -61.076
bonds (distance) P-C4' energy: -67.649
flat angles C4'-P-C4' energy: -75.671
flat angles P-C4'-P energy: -48.929
tors. eta vs tors. theta energy: -98.483
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -1145.412181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.412181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.309960 (E_RNA)
where:
Base-Base interactions energy: -803.029
where: short stacking energy: -316.924
Base-Backbone interact. energy: -0.428
local terms energy: -344.853097
where:
bonds (distance) C4'-P energy: -65.604
bonds (distance) P-C4' energy: -58.358
flat angles C4'-P-C4' energy: -73.943
flat angles P-C4'-P energy: -48.425
tors. eta vs tors. theta energy: -98.523
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: 7, replica: 5
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -1147.642510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.642510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.588909 (E_RNA)
where:
Base-Base interactions energy: -830.582
where: short stacking energy: -325.588
Base-Backbone interact. energy: -0.824
local terms energy: -319.843412
where:
bonds (distance) C4'-P energy: -56.144
bonds (distance) P-C4' energy: -56.692
flat angles C4'-P-C4' energy: -72.762
flat angles P-C4'-P energy: -43.485
tors. eta vs tors. theta energy: -90.760
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -1089.917246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.917246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.113405 (E_RNA)
where:
Base-Base interactions energy: -783.414
where: short stacking energy: -318.648
Base-Backbone interact. energy: -0.788
local terms energy: -308.911797
where:
bonds (distance) C4'-P energy: -51.203
bonds (distance) P-C4' energy: -63.338
flat angles C4'-P-C4' energy: -67.172
flat angles P-C4'-P energy: -37.357
tors. eta vs tors. theta energy: -89.841
Dist. restrs. and SS energy: 3.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -1010.477736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.477736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.888994 (E_RNA)
where:
Base-Base interactions energy: -743.287
where: short stacking energy: -284.887
Base-Backbone interact. energy: 2.136
local terms energy: -271.737600
where:
bonds (distance) C4'-P energy: -53.202
bonds (distance) P-C4' energy: -49.383
flat angles C4'-P-C4' energy: -64.447
flat angles P-C4'-P energy: -29.728
tors. eta vs tors. theta energy: -74.977
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -1015.343161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.343161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.593331 (E_RNA)
where:
Base-Base interactions energy: -721.863
where: short stacking energy: -288.719
Base-Backbone interact. energy: 2.312
local terms energy: -300.042575
where:
bonds (distance) C4'-P energy: -51.158
bonds (distance) P-C4' energy: -67.200
flat angles C4'-P-C4' energy: -61.153
flat angles P-C4'-P energy: -42.882
tors. eta vs tors. theta energy: -77.649
Dist. restrs. and SS energy: 4.250 (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: 3
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1320.814375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.814375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.696562 (E_RNA)
where:
Base-Base interactions energy: -967.572
where: short stacking energy: -392.977
Base-Backbone interact. energy: -1.627
local terms energy: -353.496785
where:
bonds (distance) C4'-P energy: -53.245
bonds (distance) P-C4' energy: -58.987
flat angles C4'-P-C4' energy: -74.665
flat angles P-C4'-P energy: -57.901
tors. eta vs tors. theta energy: -108.699
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1283.948034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.948034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.431463 (E_RNA)
where:
Base-Base interactions energy: -907.150
where: short stacking energy: -367.195
Base-Backbone interact. energy: -2.107
local terms energy: -377.174765
where:
bonds (distance) C4'-P energy: -71.008
bonds (distance) P-C4' energy: -71.726
flat angles C4'-P-C4' energy: -78.288
flat angles P-C4'-P energy: -52.678
tors. eta vs tors. theta energy: -103.476
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: 3, replica: 2
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1223.225994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.225994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.667135 (E_RNA)
where:
Base-Base interactions energy: -865.590
where: short stacking energy: -367.051
Base-Backbone interact. energy: -0.879
local terms energy: -358.198478
where:
bonds (distance) C4'-P energy: -62.083
bonds (distance) P-C4' energy: -66.870
flat angles C4'-P-C4' energy: -78.718
flat angles P-C4'-P energy: -48.217
tors. eta vs tors. theta energy: -102.311
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -1212.593306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.593306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.464685 (E_RNA)
where:
Base-Base interactions energy: -856.742
where: short stacking energy: -353.832
Base-Backbone interact. energy: -2.310
local terms energy: -356.413286
where:
bonds (distance) C4'-P energy: -69.273
bonds (distance) P-C4' energy: -61.924
flat angles C4'-P-C4' energy: -74.060
flat angles P-C4'-P energy: -51.755
tors. eta vs tors. theta energy: -99.401
Dist. restrs. and SS energy: 2.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -1156.330869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.330869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.987244 (E_RNA)
where:
Base-Base interactions energy: -816.328
where: short stacking energy: -353.038
Base-Backbone interact. energy: -0.046
local terms energy: -341.613415
where:
bonds (distance) C4'-P energy: -56.074
bonds (distance) P-C4' energy: -54.510
flat angles C4'-P-C4' energy: -73.299
flat angles P-C4'-P energy: -52.584
tors. eta vs tors. theta energy: -105.147
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -1141.071096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.071096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.983080 (E_RNA)
where:
Base-Base interactions energy: -796.525
where: short stacking energy: -322.629
Base-Backbone interact. energy: -0.068
local terms energy: -346.389548
where:
bonds (distance) C4'-P energy: -65.309
bonds (distance) P-C4' energy: -66.345
flat angles C4'-P-C4' energy: -75.199
flat angles P-C4'-P energy: -44.879
tors. eta vs tors. theta energy: -94.657
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: 6
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -1130.819618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.819618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.608327 (E_RNA)
where:
Base-Base interactions energy: -801.616
where: short stacking energy: -325.171
Base-Backbone interact. energy: -1.083
local terms energy: -330.910038
where:
bonds (distance) C4'-P energy: -58.597
bonds (distance) P-C4' energy: -47.365
flat angles C4'-P-C4' energy: -73.218
flat angles P-C4'-P energy: -53.669
tors. eta vs tors. theta energy: -98.061
Dist. restrs. and SS energy: 2.789 (S_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: 320
Temperature: 1.250000
Total energy: -1074.443809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.443809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.085472 (E_RNA)
where:
Base-Base interactions energy: -781.297
where: short stacking energy: -316.365
Base-Backbone interact. energy: -0.489
local terms energy: -295.299563
where:
bonds (distance) C4'-P energy: -56.001
bonds (distance) P-C4' energy: -53.912
flat angles C4'-P-C4' energy: -55.907
flat angles P-C4'-P energy: -44.704
tors. eta vs tors. theta energy: -84.775
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: 9, replica: 10
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -1000.683701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.683701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.658678 (E_RNA)
where:
Base-Base interactions energy: -732.875
where: short stacking energy: -294.939
Base-Backbone interact. energy: 2.191
local terms energy: -274.930694
where:
bonds (distance) C4'-P energy: -50.274
bonds (distance) P-C4' energy: -47.603
flat angles C4'-P-C4' energy: -56.063
flat angles P-C4'-P energy: -41.294
tors. eta vs tors. theta energy: -79.697
Dist. restrs. and SS energy: 3.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -1010.286230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.286230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.599677 (E_RNA)
where:
Base-Base interactions energy: -743.488
where: short stacking energy: -307.244
Base-Backbone interact. energy: -1.008
local terms energy: -272.370105
where:
bonds (distance) C4'-P energy: -48.546
bonds (distance) P-C4' energy: -50.231
flat angles C4'-P-C4' energy: -59.751
flat angles P-C4'-P energy: -32.002
tors. eta vs tors. theta energy: -81.840
Dist. restrs. and SS energy: 5.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1331.158583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.158583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.277899 (E_RNA)
where:
Base-Base interactions energy: -958.929
where: short stacking energy: -384.217
Base-Backbone interact. energy: -0.237
local terms energy: -374.111812
where:
bonds (distance) C4'-P energy: -65.257
bonds (distance) P-C4' energy: -57.093
flat angles C4'-P-C4' energy: -85.258
flat angles P-C4'-P energy: -58.761
tors. eta vs tors. theta energy: -107.743
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: 321
Temperature: 0.950000
Total energy: -1286.821150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.821150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.389662 (E_RNA)
where:
Base-Base interactions energy: -904.582
where: short stacking energy: -374.564
Base-Backbone interact. energy: -1.222
local terms energy: -382.585722
where:
bonds (distance) C4'-P energy: -61.861
bonds (distance) P-C4' energy: -68.079
flat angles C4'-P-C4' energy: -79.213
flat angles P-C4'-P energy: -57.943
tors. eta vs tors. theta energy: -115.489
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: 3, replica: 2
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1237.170958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.170958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.708567 (E_RNA)
where:
Base-Base interactions energy: -879.310
where: short stacking energy: -363.598
Base-Backbone interact. energy: -0.043
local terms energy: -359.355501
where:
bonds (distance) C4'-P energy: -64.591
bonds (distance) P-C4' energy: -62.920
flat angles C4'-P-C4' energy: -80.259
flat angles P-C4'-P energy: -47.041
tors. eta vs tors. theta energy: -104.545
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -1201.394716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.394716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.580863 (E_RNA)
where:
Base-Base interactions energy: -856.135
where: short stacking energy: -350.266
Base-Backbone interact. energy: 0.683
local terms energy: -347.129504
where:
bonds (distance) C4'-P energy: -61.596
bonds (distance) P-C4' energy: -69.106
flat angles C4'-P-C4' energy: -72.166
flat angles P-C4'-P energy: -44.649
tors. eta vs tors. theta energy: -99.614
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: 5, replica: 8
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1188.489368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.489368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.918909 (E_RNA)
where:
Base-Base interactions energy: -828.918
where: short stacking energy: -352.553
Base-Backbone interact. energy: -0.949
local terms energy: -361.052738
where:
bonds (distance) C4'-P energy: -63.463
bonds (distance) P-C4' energy: -63.602
flat angles C4'-P-C4' energy: -77.645
flat angles P-C4'-P energy: -56.289
tors. eta vs tors. theta energy: -100.055
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -1157.826001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.826001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.013948 (E_RNA)
where:
Base-Base interactions energy: -808.950
where: short stacking energy: -327.361
Base-Backbone interact. energy: -0.900
local terms energy: -350.164195
where:
bonds (distance) C4'-P energy: -54.574
bonds (distance) P-C4' energy: -76.987
flat angles C4'-P-C4' energy: -69.843
flat angles P-C4'-P energy: -51.799
tors. eta vs tors. theta energy: -96.961
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: 6
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -1109.515519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.515519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.354231 (E_RNA)
where:
Base-Base interactions energy: -809.385
where: short stacking energy: -317.108
Base-Backbone interact. energy: -0.092
local terms energy: -307.877905
where:
bonds (distance) C4'-P energy: -46.860
bonds (distance) P-C4' energy: -60.570
flat angles C4'-P-C4' energy: -55.356
flat angles P-C4'-P energy: -52.767
tors. eta vs tors. theta energy: -92.325
Dist. restrs. and SS energy: 7.839 (S_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: 321
Temperature: 1.250000
Total energy: -1075.585886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.585886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.364908 (E_RNA)
where:
Base-Base interactions energy: -761.350
where: short stacking energy: -316.576
Base-Backbone interact. energy: -1.384
local terms energy: -313.631567
where:
bonds (distance) C4'-P energy: -61.136
bonds (distance) P-C4' energy: -56.569
flat angles C4'-P-C4' energy: -68.636
flat angles P-C4'-P energy: -34.418
tors. eta vs tors. theta energy: -92.872
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: 10
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -998.592340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.592340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.355727 (E_RNA)
where:
Base-Base interactions energy: -748.779
where: short stacking energy: -284.589
Base-Backbone interact. energy: -0.208
local terms energy: -259.369595
where:
bonds (distance) C4'-P energy: -43.448
bonds (distance) P-C4' energy: -48.694
flat angles C4'-P-C4' energy: -63.550
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -79.610
Dist. restrs. and SS energy: 9.763 (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: 4
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -1028.968627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.968627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.935476 (E_RNA)
where:
Base-Base interactions energy: -742.423
where: short stacking energy: -297.787
Base-Backbone interact. energy: -0.087
local terms energy: -291.425139
where:
bonds (distance) C4'-P energy: -47.408
bonds (distance) P-C4' energy: -50.765
flat angles C4'-P-C4' energy: -63.190
flat angles P-C4'-P energy: -50.110
tors. eta vs tors. theta energy: -79.953
Dist. restrs. and SS energy: 4.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1321.467818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.467818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.483845 (E_RNA)
where:
Base-Base interactions energy: -928.037
where: short stacking energy: -368.662
Base-Backbone interact. energy: -2.155
local terms energy: -393.291712
where:
bonds (distance) C4'-P energy: -77.693
bonds (distance) P-C4' energy: -63.733
flat angles C4'-P-C4' energy: -84.209
flat angles P-C4'-P energy: -60.382
tors. eta vs tors. theta energy: -107.275
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1282.813067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.813067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.493944 (E_RNA)
where:
Base-Base interactions energy: -912.517
where: short stacking energy: -379.207
Base-Backbone interact. energy: -1.510
local terms energy: -370.466929
where:
bonds (distance) C4'-P energy: -63.509
bonds (distance) P-C4' energy: -61.707
flat angles C4'-P-C4' energy: -80.346
flat angles P-C4'-P energy: -49.703
tors. eta vs tors. theta energy: -115.202
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1233.694585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.694585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.185899 (E_RNA)
where:
Base-Base interactions energy: -868.479
where: short stacking energy: -360.793
Base-Backbone interact. energy: -1.190
local terms energy: -365.517631
where:
bonds (distance) C4'-P energy: -65.296
bonds (distance) P-C4' energy: -66.000
flat angles C4'-P-C4' energy: -73.787
flat angles P-C4'-P energy: -57.460
tors. eta vs tors. theta energy: -102.975
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1191.786932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.786932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.230699 (E_RNA)
where:
Base-Base interactions energy: -836.337
where: short stacking energy: -347.662
Base-Backbone interact. energy: -1.159
local terms energy: -355.734658
where:
bonds (distance) C4'-P energy: -58.947
bonds (distance) P-C4' energy: -71.257
flat angles C4'-P-C4' energy: -73.671
flat angles P-C4'-P energy: -48.170
tors. eta vs tors. theta energy: -103.690
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: 5, replica: 8
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -1185.472598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.472598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.008642 (E_RNA)
where:
Base-Base interactions energy: -858.087
where: short stacking energy: -362.736
Base-Backbone interact. energy: 0.662
local terms energy: -331.584064
where:
bonds (distance) C4'-P energy: -65.854
bonds (distance) P-C4' energy: -45.398
flat angles C4'-P-C4' energy: -79.195
flat angles P-C4'-P energy: -43.613
tors. eta vs tors. theta energy: -97.525
Dist. restrs. and SS energy: 3.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -1141.580623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.580623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.459020 (E_RNA)
where:
Base-Base interactions energy: -802.305
where: short stacking energy: -336.825
Base-Backbone interact. energy: -0.542
local terms energy: -340.611630
where:
bonds (distance) C4'-P energy: -56.492
bonds (distance) P-C4' energy: -62.191
flat angles C4'-P-C4' energy: -75.803
flat angles P-C4'-P energy: -45.075
tors. eta vs tors. theta energy: -101.050
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -1100.655567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.655567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.888128 (E_RNA)
where:
Base-Base interactions energy: -772.278
where: short stacking energy: -318.278
Base-Backbone interact. energy: 0.125
local terms energy: -329.734715
where:
bonds (distance) C4'-P energy: -64.614
bonds (distance) P-C4' energy: -59.363
flat angles C4'-P-C4' energy: -68.542
flat angles P-C4'-P energy: -48.661
tors. eta vs tors. theta energy: -88.555
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -1081.167726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.167726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.738032 (E_RNA)
where:
Base-Base interactions energy: -788.944
where: short stacking energy: -309.298
Base-Backbone interact. energy: 0.564
local terms energy: -297.358649
where:
bonds (distance) C4'-P energy: -54.690
bonds (distance) P-C4' energy: -53.584
flat angles C4'-P-C4' energy: -59.410
flat angles P-C4'-P energy: -42.961
tors. eta vs tors. theta energy: -86.715
Dist. restrs. and SS energy: 4.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -1043.566896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.566896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.935136 (E_RNA)
where:
Base-Base interactions energy: -748.854
where: short stacking energy: -311.835
Base-Backbone interact. energy: -0.897
local terms energy: -298.295651
where:
bonds (distance) C4'-P energy: -53.843
bonds (distance) P-C4' energy: -49.877
flat angles C4'-P-C4' energy: -58.945
flat angles P-C4'-P energy: -44.734
tors. eta vs tors. theta energy: -90.897
Dist. restrs. and SS energy: 4.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -975.888858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.888858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.984537 (E_RNA)
where:
Base-Base interactions energy: -717.274
where: short stacking energy: -291.843
Base-Backbone interact. energy: 1.438
local terms energy: -268.147855
where:
bonds (distance) C4'-P energy: -36.880
bonds (distance) P-C4' energy: -56.297
flat angles C4'-P-C4' energy: -66.119
flat angles P-C4'-P energy: -34.295
tors. eta vs tors. theta energy: -74.558
Dist. restrs. and SS energy: 8.096 (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: 3
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1338.885683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.885683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.290270 (E_RNA)
where:
Base-Base interactions energy: -965.124
where: short stacking energy: -379.207
Base-Backbone interact. energy: -1.258
local terms energy: -374.908287
where:
bonds (distance) C4'-P energy: -66.071
bonds (distance) P-C4' energy: -74.433
flat angles C4'-P-C4' energy: -77.262
flat angles P-C4'-P energy: -51.107
tors. eta vs tors. theta energy: -106.035
Dist. restrs. and SS energy: 2.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1283.301102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.301102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.602680 (E_RNA)
where:
Base-Base interactions energy: -915.249
where: short stacking energy: -382.026
Base-Backbone interact. energy: -1.526
local terms energy: -368.827818
where:
bonds (distance) C4'-P energy: -59.071
bonds (distance) P-C4' energy: -62.879
flat angles C4'-P-C4' energy: -77.771
flat angles P-C4'-P energy: -52.294
tors. eta vs tors. theta energy: -116.811
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -1243.991400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.991400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.533785 (E_RNA)
where:
Base-Base interactions energy: -886.023
where: short stacking energy: -366.098
Base-Backbone interact. energy: 0.220
local terms energy: -359.731116
where:
bonds (distance) C4'-P energy: -66.937
bonds (distance) P-C4' energy: -61.102
flat angles C4'-P-C4' energy: -71.382
flat angles P-C4'-P energy: -55.189
tors. eta vs tors. theta energy: -105.121
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: 4, replica: 2
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1225.103295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.103295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.288624 (E_RNA)
where:
Base-Base interactions energy: -876.895
where: short stacking energy: -364.411
Base-Backbone interact. energy: 0.037
local terms energy: -350.430353
where:
bonds (distance) C4'-P energy: -58.015
bonds (distance) P-C4' energy: -61.850
flat angles C4'-P-C4' energy: -75.139
flat angles P-C4'-P energy: -50.422
tors. eta vs tors. theta energy: -105.005
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: 323
Temperature: 1.100000
Total energy: -1169.705730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.705730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.855557 (E_RNA)
where:
Base-Base interactions energy: -837.314
where: short stacking energy: -335.741
Base-Backbone interact. energy: -0.296
local terms energy: -333.245532
where:
bonds (distance) C4'-P energy: -60.089
bonds (distance) P-C4' energy: -62.972
flat angles C4'-P-C4' energy: -63.406
flat angles P-C4'-P energy: -49.468
tors. eta vs tors. theta energy: -97.311
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: 6, replica: 9
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -1119.833543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.833543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.066689 (E_RNA)
where:
Base-Base interactions energy: -808.147
where: short stacking energy: -328.073
Base-Backbone interact. energy: -0.784
local terms energy: -313.135891
where:
bonds (distance) C4'-P energy: -48.275
bonds (distance) P-C4' energy: -62.476
flat angles C4'-P-C4' energy: -72.114
flat angles P-C4'-P energy: -41.670
tors. eta vs tors. theta energy: -88.601
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -1112.806974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.806974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.079945 (E_RNA)
where:
Base-Base interactions energy: -805.148
where: short stacking energy: -329.183
Base-Backbone interact. energy: -2.059
local terms energy: -311.873771
where:
bonds (distance) C4'-P energy: -45.507
bonds (distance) P-C4' energy: -52.084
flat angles C4'-P-C4' energy: -65.786
flat angles P-C4'-P energy: -48.976
tors. eta vs tors. theta energy: -99.521
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: 8, replica: 4
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -1036.943239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.943239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.540676 (E_RNA)
where:
Base-Base interactions energy: -734.587
where: short stacking energy: -302.290
Base-Backbone interact. energy: -0.698
local terms energy: -305.255250
where:
bonds (distance) C4'-P energy: -58.550
bonds (distance) P-C4' energy: -64.890
flat angles C4'-P-C4' energy: -71.049
flat angles P-C4'-P energy: -29.459
tors. eta vs tors. theta energy: -81.307
Dist. restrs. and SS energy: 3.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -1071.161014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.161014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.197451 (E_RNA)
where:
Base-Base interactions energy: -769.544
where: short stacking energy: -312.788
Base-Backbone interact. energy: -2.332
local terms energy: -303.321148
where:
bonds (distance) C4'-P energy: -40.337
bonds (distance) P-C4' energy: -52.587
flat angles C4'-P-C4' energy: -73.159
flat angles P-C4'-P energy: -42.125
tors. eta vs tors. theta energy: -95.113
Dist. restrs. and SS energy: 4.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -1003.061063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.061063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.155648 (E_RNA)
where:
Base-Base interactions energy: -737.044
where: short stacking energy: -287.181
Base-Backbone interact. energy: 3.806
local terms energy: -275.918151
where:
bonds (distance) C4'-P energy: -54.059
bonds (distance) P-C4' energy: -47.494
flat angles C4'-P-C4' energy: -66.885
flat angles P-C4'-P energy: -34.194
tors. eta vs tors. theta energy: -73.286
Dist. restrs. and SS energy: 6.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1316.733910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.733910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.923942 (E_RNA)
where:
Base-Base interactions energy: -937.144
where: short stacking energy: -384.886
Base-Backbone interact. energy: -1.429
local terms energy: -379.351151
where:
bonds (distance) C4'-P energy: -66.604
bonds (distance) P-C4' energy: -69.319
flat angles C4'-P-C4' energy: -73.468
flat angles P-C4'-P energy: -56.297
tors. eta vs tors. theta energy: -113.663
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1305.127313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.127313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.695690 (E_RNA)
where:
Base-Base interactions energy: -951.544
where: short stacking energy: -380.560
Base-Backbone interact. energy: -0.120
local terms energy: -355.031245
where:
bonds (distance) C4'-P energy: -51.687
bonds (distance) P-C4' energy: -70.887
flat angles C4'-P-C4' energy: -76.513
flat angles P-C4'-P energy: -49.306
tors. eta vs tors. theta energy: -106.639
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1233.562487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.562487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.081023 (E_RNA)
where:
Base-Base interactions energy: -904.122
where: short stacking energy: -363.733
Base-Backbone interact. energy: -0.619
local terms energy: -330.339710
where:
bonds (distance) C4'-P energy: -53.862
bonds (distance) P-C4' energy: -57.177
flat angles C4'-P-C4' energy: -69.007
flat angles P-C4'-P energy: -48.466
tors. eta vs tors. theta energy: -101.828
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -1208.371036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.371036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.529603 (E_RNA)
where:
Base-Base interactions energy: -848.767
where: short stacking energy: -353.073
Base-Backbone interact. energy: 1.154
local terms energy: -362.916895
where:
bonds (distance) C4'-P energy: -70.879
bonds (distance) P-C4' energy: -72.627
flat angles C4'-P-C4' energy: -72.668
flat angles P-C4'-P energy: -43.721
tors. eta vs tors. theta energy: -103.022
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1162.131753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.131753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.892939 (E_RNA)
where:
Base-Base interactions energy: -833.130
where: short stacking energy: -341.507
Base-Backbone interact. energy: -1.049
local terms energy: -328.713868
where:
bonds (distance) C4'-P energy: -55.241
bonds (distance) P-C4' energy: -68.394
flat angles C4'-P-C4' energy: -62.087
flat angles P-C4'-P energy: -46.701
tors. eta vs tors. theta energy: -96.290
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: 6, replica: 8
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -1165.349619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.349619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.867171 (E_RNA)
where:
Base-Base interactions energy: -815.043
where: short stacking energy: -337.445
Base-Backbone interact. energy: -1.011
local terms energy: -352.812887
where:
bonds (distance) C4'-P energy: -61.968
bonds (distance) P-C4' energy: -63.465
flat angles C4'-P-C4' energy: -80.463
flat angles P-C4'-P energy: -45.689
tors. eta vs tors. theta energy: -101.228
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -1115.972905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.972905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.640953 (E_RNA)
where:
Base-Base interactions energy: -783.985
where: short stacking energy: -304.689
Base-Backbone interact. energy: -0.577
local terms energy: -334.078651
where:
bonds (distance) C4'-P energy: -60.057
bonds (distance) P-C4' energy: -60.454
flat angles C4'-P-C4' energy: -68.369
flat angles P-C4'-P energy: -52.110
tors. eta vs tors. theta energy: -93.089
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -1053.437079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.437079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.701534 (E_RNA)
where:
Base-Base interactions energy: -759.240
where: short stacking energy: -306.737
Base-Backbone interact. energy: 2.207
local terms energy: -299.696959
where:
bonds (distance) C4'-P energy: -52.713
bonds (distance) P-C4' energy: -61.096
flat angles C4'-P-C4' energy: -65.507
flat angles P-C4'-P energy: -34.061
tors. eta vs tors. theta energy: -86.320
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -1038.048131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.048131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.098068 (E_RNA)
where:
Base-Base interactions energy: -747.321
where: short stacking energy: -281.923
Base-Backbone interact. energy: -1.611
local terms energy: -293.166255
where:
bonds (distance) C4'-P energy: -50.230
bonds (distance) P-C4' energy: -63.640
flat angles C4'-P-C4' energy: -65.054
flat angles P-C4'-P energy: -37.459
tors. eta vs tors. theta energy: -76.783
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: 10, replica: 6
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -1028.212568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.212568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.506953 (E_RNA)
where:
Base-Base interactions energy: -745.407
where: short stacking energy: -300.959
Base-Backbone interact. energy: -0.332
local terms energy: -290.768024
where:
bonds (distance) C4'-P energy: -43.304
bonds (distance) P-C4' energy: -58.717
flat angles C4'-P-C4' energy: -61.080
flat angles P-C4'-P energy: -33.920
tors. eta vs tors. theta energy: -93.747
Dist. restrs. and SS energy: 8.294 (S_DIST_RNA)
chem. 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: -1320.230163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.230163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.532869 (E_RNA)
where:
Base-Base interactions energy: -926.255
where: short stacking energy: -396.211
Base-Backbone interact. energy: -2.613
local terms energy: -393.665080
where:
bonds (distance) C4'-P energy: -65.676
bonds (distance) P-C4' energy: -70.475
flat angles C4'-P-C4' energy: -75.935
flat angles P-C4'-P energy: -62.266
tors. eta vs tors. theta energy: -119.312
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1308.064663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.064663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.686819 (E_RNA)
where:
Base-Base interactions energy: -936.316
where: short stacking energy: -381.876
Base-Backbone interact. energy: -2.020
local terms energy: -372.351134
where:
bonds (distance) C4'-P energy: -62.684
bonds (distance) P-C4' energy: -64.921
flat angles C4'-P-C4' energy: -76.769
flat angles P-C4'-P energy: -62.795
tors. eta vs tors. theta energy: -105.182
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: 3, replica: 1
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1265.119699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.119699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.693660 (E_RNA)
where:
Base-Base interactions energy: -894.749
where: short stacking energy: -372.873
Base-Backbone interact. energy: -0.331
local terms energy: -371.613524
where:
bonds (distance) C4'-P energy: -62.978
bonds (distance) P-C4' energy: -66.332
flat angles C4'-P-C4' energy: -76.994
flat angles P-C4'-P energy: -58.470
tors. eta vs tors. theta energy: -106.839
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1173.464848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.464848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.220059 (E_RNA)
where:
Base-Base interactions energy: -811.198
where: short stacking energy: -334.920
Base-Backbone interact. energy: -1.935
local terms energy: -361.086797
where:
bonds (distance) C4'-P energy: -65.585
bonds (distance) P-C4' energy: -59.718
flat angles C4'-P-C4' energy: -79.185
flat angles P-C4'-P energy: -58.669
tors. eta vs tors. theta energy: -97.930
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1190.362720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.362720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.367478 (E_RNA)
where:
Base-Base interactions energy: -850.274
where: short stacking energy: -349.812
Base-Backbone interact. energy: -1.020
local terms energy: -341.072966
where:
bonds (distance) C4'-P energy: -64.633
bonds (distance) P-C4' energy: -68.254
flat angles C4'-P-C4' energy: -66.449
flat angles P-C4'-P energy: -46.675
tors. eta vs tors. theta energy: -95.061
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -1139.349282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.349282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.257306 (E_RNA)
where:
Base-Base interactions energy: -817.574
where: short stacking energy: -317.806
Base-Backbone interact. energy: 1.156
local terms energy: -324.839233
where:
bonds (distance) C4'-P energy: -57.077
bonds (distance) P-C4' energy: -62.631
flat angles C4'-P-C4' energy: -68.291
flat angles P-C4'-P energy: -46.471
tors. eta vs tors. theta energy: -90.370
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: 7, replica: 5
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -1107.153325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.153325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.926061 (E_RNA)
where:
Base-Base interactions energy: -790.839
where: short stacking energy: -317.908
Base-Backbone interact. energy: -1.733
local terms energy: -316.353897
where:
bonds (distance) C4'-P energy: -54.377
bonds (distance) P-C4' energy: -61.842
flat angles C4'-P-C4' energy: -71.430
flat angles P-C4'-P energy: -38.548
tors. eta vs tors. theta energy: -90.158
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: 8, replica: 4
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -1059.600383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.600383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.943059 (E_RNA)
where:
Base-Base interactions energy: -751.723
where: short stacking energy: -283.037
Base-Backbone interact. energy: 0.255
local terms energy: -309.474317
where:
bonds (distance) C4'-P energy: -50.369
bonds (distance) P-C4' energy: -72.276
flat angles C4'-P-C4' energy: -73.322
flat angles P-C4'-P energy: -28.211
tors. eta vs tors. theta energy: -85.296
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: 9, replica: 10
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -1025.829863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.829863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.107091 (E_RNA)
where:
Base-Base interactions energy: -738.339
where: short stacking energy: -291.586
Base-Backbone interact. energy: 0.518
local terms energy: -297.285753
where:
bonds (distance) C4'-P energy: -54.545
bonds (distance) P-C4' energy: -60.774
flat angles C4'-P-C4' energy: -60.863
flat angles P-C4'-P energy: -36.663
tors. eta vs tors. theta energy: -84.441
Dist. restrs. and SS energy: 9.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -1068.559942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.559942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.630732 (E_RNA)
where:
Base-Base interactions energy: -755.138
where: short stacking energy: -299.259
Base-Backbone interact. energy: -0.735
local terms energy: -314.756999
where:
bonds (distance) C4'-P energy: -51.551
bonds (distance) P-C4' energy: -62.535
flat angles C4'-P-C4' energy: -65.806
flat angles P-C4'-P energy: -43.333
tors. eta vs tors. theta energy: -91.532
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1312.420274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.420274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.837785 (E_RNA)
where:
Base-Base interactions energy: -909.557
where: short stacking energy: -378.271
Base-Backbone interact. energy: -2.813
local terms energy: -402.467839
where:
bonds (distance) C4'-P energy: -68.657
bonds (distance) P-C4' energy: -72.493
flat angles C4'-P-C4' energy: -82.307
flat angles P-C4'-P energy: -64.323
tors. eta vs tors. theta energy: -114.687
Dist. restrs. and SS energy: 2.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1318.258165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.258165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.202351 (E_RNA)
where:
Base-Base interactions energy: -951.356
where: short stacking energy: -381.290
Base-Backbone interact. energy: -0.592
local terms energy: -368.254429
where:
bonds (distance) C4'-P energy: -52.328
bonds (distance) P-C4' energy: -72.071
flat angles C4'-P-C4' energy: -77.162
flat angles P-C4'-P energy: -62.029
tors. eta vs tors. theta energy: -104.664
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1268.241776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.241776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.881620 (E_RNA)
where:
Base-Base interactions energy: -907.588
where: short stacking energy: -380.214
Base-Backbone interact. energy: -1.597
local terms energy: -360.696361
where:
bonds (distance) C4'-P energy: -57.921
bonds (distance) P-C4' energy: -60.017
flat angles C4'-P-C4' energy: -77.189
flat angles P-C4'-P energy: -50.140
tors. eta vs tors. theta energy: -115.429
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: 4, replica: 9
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1205.196789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.196789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.713231 (E_RNA)
where:
Base-Base interactions energy: -849.475
where: short stacking energy: -360.824
Base-Backbone interact. energy: -1.703
local terms energy: -355.535177
where:
bonds (distance) C4'-P energy: -59.888
bonds (distance) P-C4' energy: -66.085
flat angles C4'-P-C4' energy: -74.837
flat angles P-C4'-P energy: -56.703
tors. eta vs tors. theta energy: -98.022
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: 5, replica: 2
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1189.537603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.537603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.332320 (E_RNA)
where:
Base-Base interactions energy: -846.956
where: short stacking energy: -350.376
Base-Backbone interact. energy: -1.067
local terms energy: -344.309387
where:
bonds (distance) C4'-P energy: -53.652
bonds (distance) P-C4' energy: -67.588
flat angles C4'-P-C4' energy: -78.077
flat angles P-C4'-P energy: -45.898
tors. eta vs tors. theta energy: -99.094
Dist. restrs. and SS energy: 2.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -1142.790684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.790684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.354503 (E_RNA)
where:
Base-Base interactions energy: -799.831
where: short stacking energy: -324.595
Base-Backbone interact. energy: -0.788
local terms energy: -344.735221
where:
bonds (distance) C4'-P energy: -64.667
bonds (distance) P-C4' energy: -61.063
flat angles C4'-P-C4' energy: -69.334
flat angles P-C4'-P energy: -54.340
tors. eta vs tors. theta energy: -95.331
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -1100.027359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.027359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.954924 (E_RNA)
where:
Base-Base interactions energy: -796.976
where: short stacking energy: -308.370
Base-Backbone interact. energy: -0.264
local terms energy: -306.715343
where:
bonds (distance) C4'-P energy: -55.259
bonds (distance) P-C4' energy: -59.967
flat angles C4'-P-C4' energy: -70.899
flat angles P-C4'-P energy: -34.910
tors. eta vs tors. theta energy: -85.680
Dist. restrs. and SS energy: 3.928 (S_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: 326
Temperature: 1.250000
Total energy: -1099.464409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.464409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.586301 (E_RNA)
where:
Base-Base interactions energy: -774.039
where: short stacking energy: -311.337
Base-Backbone interact. energy: 1.091
local terms energy: -327.638882
where:
bonds (distance) C4'-P energy: -58.862
bonds (distance) P-C4' energy: -65.520
flat angles C4'-P-C4' energy: -67.212
flat angles P-C4'-P energy: -45.440
tors. eta vs tors. theta energy: -90.606
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: 9, replica: 10
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -978.927904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.927904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.547557 (E_RNA)
where:
Base-Base interactions energy: -714.854
where: short stacking energy: -274.389
Base-Backbone interact. energy: 6.477
local terms energy: -276.170846
where:
bonds (distance) C4'-P energy: -48.712
bonds (distance) P-C4' energy: -59.195
flat angles C4'-P-C4' energy: -52.382
flat angles P-C4'-P energy: -43.298
tors. eta vs tors. theta energy: -72.583
Dist. restrs. and SS energy: 5.620 (S_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: 326
Temperature: 1.350000
Total energy: -1039.635228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.635228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.040581 (E_RNA)
where:
Base-Base interactions energy: -746.957
where: short stacking energy: -299.904
Base-Backbone interact. energy: -1.109
local terms energy: -293.974700
where:
bonds (distance) C4'-P energy: -41.291
bonds (distance) P-C4' energy: -54.177
flat angles C4'-P-C4' energy: -65.987
flat angles P-C4'-P energy: -47.120
tors. eta vs tors. theta energy: -85.398
Dist. restrs. and SS energy: 2.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1322.759816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.759816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.396769 (E_RNA)
where:
Base-Base interactions energy: -923.956
where: short stacking energy: -395.691
Base-Backbone interact. energy: -3.107
local terms energy: -397.334054
where:
bonds (distance) C4'-P energy: -75.223
bonds (distance) P-C4' energy: -72.713
flat angles C4'-P-C4' energy: -83.832
flat angles P-C4'-P energy: -49.317
tors. eta vs tors. theta energy: -116.249
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: 2, replica: 3
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1301.394159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.394159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.449720 (E_RNA)
where:
Base-Base interactions energy: -939.757
where: short stacking energy: -373.880
Base-Backbone interact. energy: -1.158
local terms energy: -362.534669
where:
bonds (distance) C4'-P energy: -61.411
bonds (distance) P-C4' energy: -61.313
flat angles C4'-P-C4' energy: -80.604
flat angles P-C4'-P energy: -55.563
tors. eta vs tors. theta energy: -103.644
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -1271.456832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.456832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.192148 (E_RNA)
where:
Base-Base interactions energy: -901.997
where: short stacking energy: -371.489
Base-Backbone interact. energy: -1.500
local terms energy: -369.695630
where:
bonds (distance) C4'-P energy: -62.507
bonds (distance) P-C4' energy: -57.362
flat angles C4'-P-C4' energy: -81.745
flat angles P-C4'-P energy: -56.732
tors. eta vs tors. theta energy: -111.351
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: 4, replica: 9
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1171.479330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.479330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.722527 (E_RNA)
where:
Base-Base interactions energy: -836.999
where: short stacking energy: -348.136
Base-Backbone interact. energy: -2.804
local terms energy: -332.919720
where:
bonds (distance) C4'-P energy: -51.375
bonds (distance) P-C4' energy: -57.260
flat angles C4'-P-C4' energy: -75.506
flat angles P-C4'-P energy: -48.713
tors. eta vs tors. theta energy: -100.067
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: 5, replica: 2
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1166.662732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.662732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.594554 (E_RNA)
where:
Base-Base interactions energy: -832.648
where: short stacking energy: -338.383
Base-Backbone interact. energy: -0.639
local terms energy: -334.308320
where:
bonds (distance) C4'-P energy: -56.761
bonds (distance) P-C4' energy: -54.499
flat angles C4'-P-C4' energy: -76.697
flat angles P-C4'-P energy: -43.945
tors. eta vs tors. theta energy: -102.406
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: 327
Temperature: 1.150000
Total energy: -1144.198779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.198779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.740566 (E_RNA)
where:
Base-Base interactions energy: -814.149
where: short stacking energy: -334.092
Base-Backbone interact. energy: 1.337
local terms energy: -332.929274
where:
bonds (distance) C4'-P energy: -61.853
bonds (distance) P-C4' energy: -67.092
flat angles C4'-P-C4' energy: -63.285
flat angles P-C4'-P energy: -45.469
tors. eta vs tors. theta energy: -95.230
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -1097.602935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.602935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.148474 (E_RNA)
where:
Base-Base interactions energy: -782.354
where: short stacking energy: -313.281
Base-Backbone interact. energy: -0.578
local terms energy: -318.216156
where:
bonds (distance) C4'-P energy: -64.952
bonds (distance) P-C4' energy: -54.600
flat angles C4'-P-C4' energy: -69.511
flat angles P-C4'-P energy: -46.900
tors. eta vs tors. theta energy: -82.253
Dist. restrs. and SS energy: 3.546 (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: 10
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -976.740019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.740019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.465157 (E_RNA)
where:
Base-Base interactions energy: -722.540
where: short stacking energy: -295.601
Base-Backbone interact. energy: -1.339
local terms energy: -260.586665
where:
bonds (distance) C4'-P energy: -46.856
bonds (distance) P-C4' energy: -49.506
flat angles C4'-P-C4' energy: -58.727
flat angles P-C4'-P energy: -31.261
tors. eta vs tors. theta energy: -74.236
Dist. restrs. and SS energy: 7.725 (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: 4
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -1065.699868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.699868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.847044 (E_RNA)
where:
Base-Base interactions energy: -762.838
where: short stacking energy: -316.568
Base-Backbone interact. energy: -1.018
local terms energy: -303.990932
where:
bonds (distance) C4'-P energy: -54.421
bonds (distance) P-C4' energy: -62.757
flat angles C4'-P-C4' energy: -66.239
flat angles P-C4'-P energy: -36.076
tors. eta vs tors. theta energy: -84.498
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: 10, replica: 6
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -1043.710914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.710914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.157137 (E_RNA)
where:
Base-Base interactions energy: -739.422
where: short stacking energy: -296.281
Base-Backbone interact. energy: -0.423
local terms energy: -306.312239
where:
bonds (distance) C4'-P energy: -57.015
bonds (distance) P-C4' energy: -60.225
flat angles C4'-P-C4' energy: -58.481
flat angles P-C4'-P energy: -46.653
tors. eta vs tors. theta energy: -83.938
Dist. restrs. and SS energy: 2.446 (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: 3
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1325.458352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.458352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.193455 (E_RNA)
where:
Base-Base interactions energy: -967.354
where: short stacking energy: -395.565
Base-Backbone interact. energy: -2.448
local terms energy: -357.391406
where:
bonds (distance) C4'-P energy: -65.188
bonds (distance) P-C4' energy: -62.952
flat angles C4'-P-C4' energy: -80.469
flat angles P-C4'-P energy: -43.686
tors. eta vs tors. theta energy: -105.096
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1302.426066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.426066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.630544 (E_RNA)
where:
Base-Base interactions energy: -927.245
where: short stacking energy: -389.004
Base-Backbone interact. energy: -0.396
local terms energy: -376.989303
where:
bonds (distance) C4'-P energy: -63.069
bonds (distance) P-C4' energy: -70.090
flat angles C4'-P-C4' energy: -75.046
flat angles P-C4'-P energy: -49.880
tors. eta vs tors. theta energy: -118.903
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: 3, replica: 1
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1262.023379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.023379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.089912 (E_RNA)
where:
Base-Base interactions energy: -897.751
where: short stacking energy: -349.355
Base-Backbone interact. energy: -0.580
local terms energy: -364.758377
where:
bonds (distance) C4'-P energy: -61.467
bonds (distance) P-C4' energy: -70.102
flat angles C4'-P-C4' energy: -78.837
flat angles P-C4'-P energy: -49.713
tors. eta vs tors. theta energy: -104.641
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: 4, replica: 9
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1168.697958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.697958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.371139 (E_RNA)
where:
Base-Base interactions energy: -836.980
where: short stacking energy: -333.654
Base-Backbone interact. energy: -0.977
local terms energy: -334.414150
where:
bonds (distance) C4'-P energy: -63.739
bonds (distance) P-C4' energy: -64.118
flat angles C4'-P-C4' energy: -72.150
flat angles P-C4'-P energy: -45.463
tors. eta vs tors. theta energy: -88.945
Dist. restrs. and SS energy: 3.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -1175.603079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.603079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.177036 (E_RNA)
where:
Base-Base interactions energy: -826.243
where: short stacking energy: -338.422
Base-Backbone interact. energy: -1.104
local terms energy: -351.830288
where:
bonds (distance) C4'-P energy: -65.980
bonds (distance) P-C4' energy: -67.985
flat angles C4'-P-C4' energy: -70.975
flat angles P-C4'-P energy: -48.070
tors. eta vs tors. theta energy: -98.820
Dist. restrs. and SS energy: 3.574 (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: 2
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -1151.710715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.710715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.323848 (E_RNA)
where:
Base-Base interactions energy: -813.805
where: short stacking energy: -334.561
Base-Backbone interact. energy: -0.668
local terms energy: -338.850321
where:
bonds (distance) C4'-P energy: -64.863
bonds (distance) P-C4' energy: -54.187
flat angles C4'-P-C4' energy: -77.758
flat angles P-C4'-P energy: -49.262
tors. eta vs tors. theta energy: -92.781
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: 7, replica: 5
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -1102.380161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.380161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.165528 (E_RNA)
where:
Base-Base interactions energy: -788.023
where: short stacking energy: -326.920
Base-Backbone interact. energy: 0.649
local terms energy: -317.791870
where:
bonds (distance) C4'-P energy: -57.626
bonds (distance) P-C4' energy: -65.608
flat angles C4'-P-C4' energy: -71.771
flat angles P-C4'-P energy: -38.245
tors. eta vs tors. theta energy: -84.542
Dist. restrs. and SS energy: 2.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -1033.540867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.540867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.326097 (E_RNA)
where:
Base-Base interactions energy: -758.196
where: short stacking energy: -288.371
Base-Backbone interact. energy: -0.490
local terms energy: -279.639638
where:
bonds (distance) C4'-P energy: -53.842
bonds (distance) P-C4' energy: -48.474
flat angles C4'-P-C4' energy: -56.728
flat angles P-C4'-P energy: -43.858
tors. eta vs tors. theta energy: -76.737
Dist. restrs. and SS energy: 4.785 (S_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: 328
Temperature: 1.300000
Total energy: -1053.382545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.382545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.473482 (E_RNA)
where:
Base-Base interactions energy: -735.635
where: short stacking energy: -297.078
Base-Backbone interact. energy: -0.600
local terms energy: -320.238864
where:
bonds (distance) C4'-P energy: -59.879
bonds (distance) P-C4' energy: -56.246
flat angles C4'-P-C4' energy: -73.609
flat angles P-C4'-P energy: -44.637
tors. eta vs tors. theta energy: -85.868
Dist. restrs. and SS energy: 3.091 (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: 4
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -1037.106090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.106090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.190069 (E_RNA)
where:
Base-Base interactions energy: -754.810
where: short stacking energy: -291.607
Base-Backbone interact. energy: 0.163
local terms energy: -287.542473
where:
bonds (distance) C4'-P energy: -47.234
bonds (distance) P-C4' energy: -56.286
flat angles C4'-P-C4' energy: -52.116
flat angles P-C4'-P energy: -40.516
tors. eta vs tors. theta energy: -91.389
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: 1, replica: 3
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1322.188962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.188962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.657414 (E_RNA)
where:
Base-Base interactions energy: -957.934
where: short stacking energy: -373.417
Base-Backbone interact. energy: -1.676
local terms energy: -365.047689
where:
bonds (distance) C4'-P energy: -67.193
bonds (distance) P-C4' energy: -58.512
flat angles C4'-P-C4' energy: -77.371
flat angles P-C4'-P energy: -55.280
tors. eta vs tors. theta energy: -106.692
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: 2, replica: 7
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1296.703265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.703265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.571745 (E_RNA)
where:
Base-Base interactions energy: -923.078
where: short stacking energy: -366.961
Base-Backbone interact. energy: -1.807
local terms energy: -373.687182
where:
bonds (distance) C4'-P energy: -62.115
bonds (distance) P-C4' energy: -72.895
flat angles C4'-P-C4' energy: -73.862
flat angles P-C4'-P energy: -54.117
tors. eta vs tors. theta energy: -110.698
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: 3, replica: 1
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -1256.746235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.746235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.526639 (E_RNA)
where:
Base-Base interactions energy: -893.275
where: short stacking energy: -370.984
Base-Backbone interact. energy: -2.788
local terms energy: -362.463443
where:
bonds (distance) C4'-P energy: -57.857
bonds (distance) P-C4' energy: -68.788
flat angles C4'-P-C4' energy: -73.965
flat angles P-C4'-P energy: -51.220
tors. eta vs tors. theta energy: -110.634
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1191.882216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.882216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.455841 (E_RNA)
where:
Base-Base interactions energy: -859.904
where: short stacking energy: -357.612
Base-Backbone interact. energy: -1.044
local terms energy: -332.507569
where:
bonds (distance) C4'-P energy: -55.749
bonds (distance) P-C4' energy: -57.567
flat angles C4'-P-C4' energy: -71.586
flat angles P-C4'-P energy: -51.550
tors. eta vs tors. theta energy: -96.055
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1142.882507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.882507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.575508 (E_RNA)
where:
Base-Base interactions energy: -818.337
where: short stacking energy: -324.369
Base-Backbone interact. energy: -1.676
local terms energy: -324.561943
where:
bonds (distance) C4'-P energy: -51.760
bonds (distance) P-C4' energy: -67.424
flat angles C4'-P-C4' energy: -71.283
flat angles P-C4'-P energy: -39.632
tors. eta vs tors. theta energy: -94.462
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -1130.171064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.171064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.062739 (E_RNA)
where:
Base-Base interactions energy: -805.696
where: short stacking energy: -326.951
Base-Backbone interact. energy: -1.180
local terms energy: -325.187543
where:
bonds (distance) C4'-P energy: -66.228
bonds (distance) P-C4' energy: -62.414
flat angles C4'-P-C4' energy: -64.480
flat angles P-C4'-P energy: -44.477
tors. eta vs tors. theta energy: -87.589
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: 7, replica: 2
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -1115.945292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.945292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.726729 (E_RNA)
where:
Base-Base interactions energy: -784.211
where: short stacking energy: -317.724
Base-Backbone interact. energy: 0.433
local terms energy: -333.948598
where:
bonds (distance) C4'-P energy: -59.128
bonds (distance) P-C4' energy: -58.274
flat angles C4'-P-C4' energy: -72.007
flat angles P-C4'-P energy: -51.932
tors. eta vs tors. theta energy: -92.608
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: 8, replica: 6
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -1077.149427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.149427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.513152 (E_RNA)
where:
Base-Base interactions energy: -756.931
where: short stacking energy: -296.643
Base-Backbone interact. energy: -0.007
local terms energy: -323.574945
where:
bonds (distance) C4'-P energy: -56.351
bonds (distance) P-C4' energy: -61.759
flat angles C4'-P-C4' energy: -62.504
flat angles P-C4'-P energy: -50.326
tors. eta vs tors. theta energy: -92.634
Dist. restrs. and SS energy: 3.364 (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: 10
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -998.687349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.687349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.208230 (E_RNA)
where:
Base-Base interactions energy: -710.299
where: short stacking energy: -267.718
Base-Backbone interact. energy: -1.529
local terms energy: -292.379993
where:
bonds (distance) C4'-P energy: -59.139
bonds (distance) P-C4' energy: -54.839
flat angles C4'-P-C4' energy: -65.138
flat angles P-C4'-P energy: -39.690
tors. eta vs tors. theta energy: -73.574
Dist. restrs. and SS energy: 5.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -988.519621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.519621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.560329 (E_RNA)
where:
Base-Base interactions energy: -732.285
where: short stacking energy: -298.536
Base-Backbone interact. energy: -1.240
local terms energy: -261.035359
where:
bonds (distance) C4'-P energy: -34.351
bonds (distance) P-C4' energy: -44.207
flat angles C4'-P-C4' energy: -59.341
flat angles P-C4'-P energy: -35.135
tors. eta vs tors. theta energy: -88.001
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: 1, replica: 7
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1320.171729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.171729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.839216 (E_RNA)
where:
Base-Base interactions energy: -937.418
where: short stacking energy: -392.850
Base-Backbone interact. energy: -2.524
local terms energy: -381.896743
where:
bonds (distance) C4'-P energy: -66.534
bonds (distance) P-C4' energy: -68.865
flat angles C4'-P-C4' energy: -82.833
flat angles P-C4'-P energy: -49.079
tors. eta vs tors. theta energy: -114.586
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: 2, replica: 3
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1294.746622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.746622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.977611 (E_RNA)
where:
Base-Base interactions energy: -927.085
where: short stacking energy: -378.676
Base-Backbone interact. energy: 0.269
local terms energy: -370.161809
where:
bonds (distance) C4'-P energy: -75.864
bonds (distance) P-C4' energy: -68.742
flat angles C4'-P-C4' energy: -77.081
flat angles P-C4'-P energy: -44.840
tors. eta vs tors. theta energy: -103.635
Dist. restrs. and SS energy: 2.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -1251.252453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.252453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.876339 (E_RNA)
where:
Base-Base interactions energy: -901.344
where: short stacking energy: -368.224
Base-Backbone interact. energy: -0.559
local terms energy: -349.972601
where:
bonds (distance) C4'-P energy: -57.377
bonds (distance) P-C4' energy: -66.743
flat angles C4'-P-C4' energy: -72.681
flat angles P-C4'-P energy: -45.311
tors. eta vs tors. theta energy: -107.860
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: 9
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1192.064103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.064103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.119760 (E_RNA)
where:
Base-Base interactions energy: -832.347
where: short stacking energy: -344.989
Base-Backbone interact. energy: 0.632
local terms energy: -364.405484
where:
bonds (distance) C4'-P energy: -57.257
bonds (distance) P-C4' energy: -66.377
flat angles C4'-P-C4' energy: -80.877
flat angles P-C4'-P energy: -52.309
tors. eta vs tors. theta energy: -107.584
Dist. restrs. and SS energy: 4.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -1135.967785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.967785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.110166 (E_RNA)
where:
Base-Base interactions energy: -810.346
where: short stacking energy: -311.726
Base-Backbone interact. energy: -1.864
local terms energy: -325.899733
where:
bonds (distance) C4'-P energy: -55.347
bonds (distance) P-C4' energy: -67.853
flat angles C4'-P-C4' energy: -63.991
flat angles P-C4'-P energy: -48.158
tors. eta vs tors. theta energy: -90.551
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -1125.959547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.959547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.618397 (E_RNA)
where:
Base-Base interactions energy: -791.064
where: short stacking energy: -315.418
Base-Backbone interact. energy: -2.082
local terms energy: -334.472205
where:
bonds (distance) C4'-P energy: -53.621
bonds (distance) P-C4' energy: -76.243
flat angles C4'-P-C4' energy: -74.382
flat angles P-C4'-P energy: -47.021
tors. eta vs tors. theta energy: -83.206
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -1121.481152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.481152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.542933 (E_RNA)
where:
Base-Base interactions energy: -806.893
where: short stacking energy: -333.164
Base-Backbone interact. energy: 0.225
local terms energy: -316.875383
where:
bonds (distance) C4'-P energy: -54.484
bonds (distance) P-C4' energy: -55.497
flat angles C4'-P-C4' energy: -62.631
flat angles P-C4'-P energy: -47.441
tors. eta vs tors. theta energy: -96.823
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -1120.785113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.785113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.135909 (E_RNA)
where:
Base-Base interactions energy: -806.493
where: short stacking energy: -327.101
Base-Backbone interact. energy: 1.516
local terms energy: -318.159156
where:
bonds (distance) C4'-P energy: -51.663
bonds (distance) P-C4' energy: -60.565
flat angles C4'-P-C4' energy: -67.694
flat angles P-C4'-P energy: -48.869
tors. eta vs tors. theta energy: -89.369
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: 9, replica: 4
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -1066.918252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.918252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.994007 (E_RNA)
where:
Base-Base interactions energy: -785.503
where: short stacking energy: -303.093
Base-Backbone interact. energy: -0.127
local terms energy: -283.363918
where:
bonds (distance) C4'-P energy: -46.311
bonds (distance) P-C4' energy: -52.852
flat angles C4'-P-C4' energy: -66.951
flat angles P-C4'-P energy: -33.413
tors. eta vs tors. theta energy: -83.837
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -993.376979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.376979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.109493 (E_RNA)
where:
Base-Base interactions energy: -747.250
where: short stacking energy: -295.412
Base-Backbone interact. energy: 3.711
local terms energy: -255.570922
where:
bonds (distance) C4'-P energy: -40.221
bonds (distance) P-C4' energy: -44.017
flat angles C4'-P-C4' energy: -63.563
flat angles P-C4'-P energy: -28.818
tors. eta vs tors. theta energy: -78.952
Dist. restrs. and SS energy: 5.733 (S_DIST_RNA)
chem. 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: -1328.394709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.394709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.055672 (E_RNA)
where:
Base-Base interactions energy: -947.598
where: short stacking energy: -395.211
Base-Backbone interact. energy: -0.467
local terms energy: -381.990210
where:
bonds (distance) C4'-P energy: -67.804
bonds (distance) P-C4' energy: -62.218
flat angles C4'-P-C4' energy: -77.046
flat angles P-C4'-P energy: -53.312
tors. eta vs tors. theta energy: -121.610
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1282.839779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.839779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.818034 (E_RNA)
where:
Base-Base interactions energy: -902.258
where: short stacking energy: -372.649
Base-Backbone interact. energy: -0.909
local terms energy: -381.650843
where:
bonds (distance) C4'-P energy: -62.116
bonds (distance) P-C4' energy: -74.789
flat angles C4'-P-C4' energy: -77.915
flat angles P-C4'-P energy: -52.197
tors. eta vs tors. theta energy: -114.634
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: 3, replica: 3
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -1293.096726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.096726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.309240 (E_RNA)
where:
Base-Base interactions energy: -935.576
where: short stacking energy: -377.822
Base-Backbone interact. energy: -3.472
local terms energy: -356.261530
where:
bonds (distance) C4'-P energy: -68.413
bonds (distance) P-C4' energy: -63.171
flat angles C4'-P-C4' energy: -70.685
flat angles P-C4'-P energy: -43.885
tors. eta vs tors. theta energy: -110.108
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1184.945243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.945243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.478191 (E_RNA)
where:
Base-Base interactions energy: -837.106
where: short stacking energy: -356.852
Base-Backbone interact. energy: -0.506
local terms energy: -348.865772
where:
bonds (distance) C4'-P energy: -56.278
bonds (distance) P-C4' energy: -61.270
flat angles C4'-P-C4' energy: -69.630
flat angles P-C4'-P energy: -58.833
tors. eta vs tors. theta energy: -102.856
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: 9
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -1149.177412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.177412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.486004 (E_RNA)
where:
Base-Base interactions energy: -843.515
where: short stacking energy: -354.693
Base-Backbone interact. energy: -0.226
local terms energy: -307.745189
where:
bonds (distance) C4'-P energy: -52.605
bonds (distance) P-C4' energy: -50.317
flat angles C4'-P-C4' energy: -74.148
flat angles P-C4'-P energy: -35.052
tors. eta vs tors. theta energy: -95.624
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: 6, replica: 2
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -1151.428434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.428434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.500000 (E_RNA)
where:
Base-Base interactions energy: -804.177
where: short stacking energy: -335.430
Base-Backbone interact. energy: -0.351
local terms energy: -348.971282
where:
bonds (distance) C4'-P energy: -56.683
bonds (distance) P-C4' energy: -69.536
flat angles C4'-P-C4' energy: -67.537
flat angles P-C4'-P energy: -60.210
tors. eta vs tors. theta energy: -95.006
Dist. restrs. and SS energy: 2.072 (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: 8
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -1142.704357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.704357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.767567 (E_RNA)
where:
Base-Base interactions energy: -816.926
where: short stacking energy: -336.390
Base-Backbone interact. energy: -0.521
local terms energy: -327.320668
where:
bonds (distance) C4'-P energy: -60.411
bonds (distance) P-C4' energy: -44.873
flat angles C4'-P-C4' energy: -74.057
flat angles P-C4'-P energy: -45.961
tors. eta vs tors. theta energy: -102.018
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: 8, replica: 6
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -1115.917284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.917284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.445166 (E_RNA)
where:
Base-Base interactions energy: -805.755
where: short stacking energy: -328.895
Base-Backbone interact. energy: -1.537
local terms energy: -311.153890
where:
bonds (distance) C4'-P energy: -43.273
bonds (distance) P-C4' energy: -66.684
flat angles C4'-P-C4' energy: -70.158
flat angles P-C4'-P energy: -39.423
tors. eta vs tors. theta energy: -91.616
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: 9, replica: 4
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -1034.148909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.148909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.709031 (E_RNA)
where:
Base-Base interactions energy: -756.675
where: short stacking energy: -299.396
Base-Backbone interact. energy: -1.123
local terms energy: -278.911401
where:
bonds (distance) C4'-P energy: -54.381
bonds (distance) P-C4' energy: -44.092
flat angles C4'-P-C4' energy: -60.875
flat angles P-C4'-P energy: -37.376
tors. eta vs tors. theta energy: -82.189
Dist. restrs. and SS energy: 2.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -963.614938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.614938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.021910 (E_RNA)
where:
Base-Base interactions energy: -698.527
where: short stacking energy: -281.154
Base-Backbone interact. energy: -0.502
local terms energy: -269.993153
where:
bonds (distance) C4'-P energy: -44.432
bonds (distance) P-C4' energy: -50.692
flat angles C4'-P-C4' energy: -59.085
flat angles P-C4'-P energy: -40.088
tors. eta vs tors. theta energy: -75.697
Dist. restrs. and SS energy: 5.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1321.651195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.651195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.347855 (E_RNA)
where:
Base-Base interactions energy: -942.500
where: short stacking energy: -375.797
Base-Backbone interact. energy: 0.148
local terms energy: -380.995533
where:
bonds (distance) C4'-P energy: -68.067
bonds (distance) P-C4' energy: -68.152
flat angles C4'-P-C4' energy: -78.872
flat angles P-C4'-P energy: -54.998
tors. eta vs tors. theta energy: -110.907
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1271.225305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.225305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.560739 (E_RNA)
where:
Base-Base interactions energy: -894.262
where: short stacking energy: -361.329
Base-Backbone interact. energy: -2.147
local terms energy: -376.151703
where:
bonds (distance) C4'-P energy: -67.456
bonds (distance) P-C4' energy: -66.753
flat angles C4'-P-C4' energy: -73.416
flat angles P-C4'-P energy: -58.985
tors. eta vs tors. theta energy: -109.542
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -1277.781229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.781229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.680591 (E_RNA)
where:
Base-Base interactions energy: -925.941
where: short stacking energy: -365.415
Base-Backbone interact. energy: -1.451
local terms energy: -352.288043
where:
bonds (distance) C4'-P energy: -59.784
bonds (distance) P-C4' energy: -68.742
flat angles C4'-P-C4' energy: -76.052
flat angles P-C4'-P energy: -46.078
tors. eta vs tors. theta energy: -101.632
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1183.808915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.808915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.648191 (E_RNA)
where:
Base-Base interactions energy: -835.869
where: short stacking energy: -323.509
Base-Backbone interact. energy: -0.510
local terms energy: -349.269333
where:
bonds (distance) C4'-P energy: -64.660
bonds (distance) P-C4' energy: -66.325
flat angles C4'-P-C4' energy: -70.388
flat angles P-C4'-P energy: -50.951
tors. eta vs tors. theta energy: -96.944
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -1171.398547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.398547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.664292 (E_RNA)
where:
Base-Base interactions energy: -843.653
where: short stacking energy: -330.961
Base-Backbone interact. energy: -0.748
local terms energy: -329.263280
where:
bonds (distance) C4'-P energy: -59.059
bonds (distance) P-C4' energy: -63.940
flat angles C4'-P-C4' energy: -73.878
flat angles P-C4'-P energy: -39.251
tors. eta vs tors. theta energy: -93.135
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -1176.128169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.128169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.822547 (E_RNA)
where:
Base-Base interactions energy: -824.265
where: short stacking energy: -351.790
Base-Backbone interact. energy: -0.468
local terms energy: -353.089184
where:
bonds (distance) C4'-P energy: -53.118
bonds (distance) P-C4' energy: -67.350
flat angles C4'-P-C4' energy: -78.556
flat angles P-C4'-P energy: -55.298
tors. eta vs tors. theta energy: -98.767
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -1089.106108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.106108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.074932 (E_RNA)
where:
Base-Base interactions energy: -772.393
where: short stacking energy: -306.041
Base-Backbone interact. energy: -0.898
local terms energy: -318.814167
where:
bonds (distance) C4'-P energy: -60.611
bonds (distance) P-C4' energy: -64.363
flat angles C4'-P-C4' energy: -66.770
flat angles P-C4'-P energy: -41.947
tors. eta vs tors. theta energy: -85.123
Dist. restrs. and SS energy: 2.969 (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: 8
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -1101.101571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.101571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.948830 (E_RNA)
where:
Base-Base interactions energy: -785.658
where: short stacking energy: -316.514
Base-Backbone interact. energy: -0.403
local terms energy: -316.887711
where:
bonds (distance) C4'-P energy: -50.063
bonds (distance) P-C4' energy: -62.015
flat angles C4'-P-C4' energy: -71.469
flat angles P-C4'-P energy: -41.867
tors. eta vs tors. theta energy: -91.473
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: 9, replica: 10
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -1005.711762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.711762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.845932 (E_RNA)
where:
Base-Base interactions energy: -719.003
where: short stacking energy: -289.134
Base-Backbone interact. energy: 3.235
local terms energy: -295.077936
where:
bonds (distance) C4'-P energy: -55.275
bonds (distance) P-C4' energy: -62.660
flat angles C4'-P-C4' energy: -61.088
flat angles P-C4'-P energy: -39.914
tors. eta vs tors. theta energy: -76.140
Dist. restrs. and SS energy: 5.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -1054.836579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.836579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.924668 (E_RNA)
where:
Base-Base interactions energy: -756.861
where: short stacking energy: -295.236
Base-Backbone interact. energy: 0.923
local terms energy: -304.486295
where:
bonds (distance) C4'-P energy: -58.244
bonds (distance) P-C4' energy: -62.263
flat angles C4'-P-C4' energy: -51.341
flat angles P-C4'-P energy: -46.918
tors. eta vs tors. theta energy: -85.720
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.500 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1316.378732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.378732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.698857 (E_RNA)
where:
Base-Base interactions energy: -932.353
where: short stacking energy: -388.151
Base-Backbone interact. energy: -0.019
local terms energy: -385.326513
where:
bonds (distance) C4'-P energy: -53.290
bonds (distance) P-C4' energy: -73.513
flat angles C4'-P-C4' energy: -77.233
flat angles P-C4'-P energy: -64.625
tors. eta vs tors. theta energy: -116.665
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: 2, replica: 1
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1293.842289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.842289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.878363 (E_RNA)
where:
Base-Base interactions energy: -927.887
where: short stacking energy: -361.998
Base-Backbone interact. energy: -1.802
local terms energy: -366.189436
where:
bonds (distance) C4'-P energy: -69.300
bonds (distance) P-C4' energy: -61.072
flat angles C4'-P-C4' energy: -73.095
flat angles P-C4'-P energy: -45.913
tors. eta vs tors. theta energy: -116.810
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1291.666914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.666914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.007019 (E_RNA)
where:
Base-Base interactions energy: -936.834
where: short stacking energy: -376.762
Base-Backbone interact. energy: -2.713
local terms energy: -353.460062
where:
bonds (distance) C4'-P energy: -61.537
bonds (distance) P-C4' energy: -68.014
flat angles C4'-P-C4' energy: -76.935
flat angles P-C4'-P energy: -46.834
tors. eta vs tors. theta energy: -100.140
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: 4, replica: 2
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -1172.168311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.168311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.593961 (E_RNA)
where:
Base-Base interactions energy: -843.212
where: short stacking energy: -352.789
Base-Backbone interact. energy: -1.911
local terms energy: -329.471081
where:
bonds (distance) C4'-P energy: -44.601
bonds (distance) P-C4' energy: -58.551
flat angles C4'-P-C4' energy: -74.415
flat angles P-C4'-P energy: -50.810
tors. eta vs tors. theta energy: -101.094
Dist. restrs. and SS energy: 2.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -1167.571852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.571852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.864651 (E_RNA)
where:
Base-Base interactions energy: -834.038
where: short stacking energy: -334.928
Base-Backbone interact. energy: -0.040
local terms energy: -335.074560
where:
bonds (distance) C4'-P energy: -67.281
bonds (distance) P-C4' energy: -51.392
flat angles C4'-P-C4' energy: -79.347
flat angles P-C4'-P energy: -45.444
tors. eta vs tors. theta energy: -91.610
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -1152.682887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.682887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.816023 (E_RNA)
where:
Base-Base interactions energy: -828.559
where: short stacking energy: -330.245
Base-Backbone interact. energy: -0.813
local terms energy: -326.443795
where:
bonds (distance) C4'-P energy: -52.105
bonds (distance) P-C4' energy: -60.327
flat angles C4'-P-C4' energy: -76.004
flat angles P-C4'-P energy: -40.972
tors. eta vs tors. theta energy: -97.035
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -1098.794397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.794397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.941313 (E_RNA)
where:
Base-Base interactions energy: -795.298
where: short stacking energy: -308.450
Base-Backbone interact. energy: -1.473
local terms energy: -305.647952
where:
bonds (distance) C4'-P energy: -59.709
bonds (distance) P-C4' energy: -56.213
flat angles C4'-P-C4' energy: -66.952
flat angles P-C4'-P energy: -36.666
tors. eta vs tors. theta energy: -86.107
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -1097.558031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.558031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.694779 (E_RNA)
where:
Base-Base interactions energy: -784.215
where: short stacking energy: -318.968
Base-Backbone interact. energy: 2.960
local terms energy: -319.440031
where:
bonds (distance) C4'-P energy: -54.881
bonds (distance) P-C4' energy: -65.391
flat angles C4'-P-C4' energy: -61.851
flat angles P-C4'-P energy: -43.681
tors. eta vs tors. theta energy: -93.636
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: 9, replica: 10
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -1014.051364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.051364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.361530 (E_RNA)
where:
Base-Base interactions energy: -702.887
where: short stacking energy: -276.393
Base-Backbone interact. energy: -2.155
local terms energy: -313.319154
where:
bonds (distance) C4'-P energy: -62.193
bonds (distance) P-C4' energy: -62.293
flat angles C4'-P-C4' energy: -71.920
flat angles P-C4'-P energy: -41.406
tors. eta vs tors. theta energy: -75.506
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: 10, replica: 4
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -1010.521038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.521038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.886092 (E_RNA)
where:
Base-Base interactions energy: -718.937
where: short stacking energy: -276.583
Base-Backbone interact. energy: -0.775
local terms energy: -294.173789
where:
bonds (distance) C4'-P energy: -48.103
bonds (distance) P-C4' energy: -61.935
flat angles C4'-P-C4' energy: -56.527
flat angles P-C4'-P energy: -48.455
tors. eta vs tors. theta energy: -79.153
Dist. restrs. and SS energy: 3.365 (S_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: 334
Temperature: 0.900000
Total energy: -1309.118019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.118019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.786110 (E_RNA)
where:
Base-Base interactions energy: -924.387
where: short stacking energy: -380.971
Base-Backbone interact. energy: -1.642
local terms energy: -384.756992
where:
bonds (distance) C4'-P energy: -69.886
bonds (distance) P-C4' energy: -64.781
flat angles C4'-P-C4' energy: -75.317
flat angles P-C4'-P energy: -60.304
tors. eta vs tors. theta energy: -114.469
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1303.207704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.207704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.933811 (E_RNA)
where:
Base-Base interactions energy: -930.523
where: short stacking energy: -387.150
Base-Backbone interact. energy: -2.030
local terms energy: -372.381485
where:
bonds (distance) C4'-P energy: -51.824
bonds (distance) P-C4' energy: -67.963
flat angles C4'-P-C4' energy: -80.640
flat angles P-C4'-P energy: -54.293
tors. eta vs tors. theta energy: -117.661
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1268.976181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.976181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.690382 (E_RNA)
where:
Base-Base interactions energy: -913.020
where: short stacking energy: -365.607
Base-Backbone interact. energy: 0.107
local terms energy: -357.777791
where:
bonds (distance) C4'-P energy: -62.521
bonds (distance) P-C4' energy: -59.799
flat angles C4'-P-C4' energy: -78.752
flat angles P-C4'-P energy: -53.325
tors. eta vs tors. theta energy: -103.381
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -1202.148917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.148917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.605157 (E_RNA)
where:
Base-Base interactions energy: -850.151
where: short stacking energy: -345.324
Base-Backbone interact. energy: 0.060
local terms energy: -355.514498
where:
bonds (distance) C4'-P energy: -72.744
bonds (distance) P-C4' energy: -60.049
flat angles C4'-P-C4' energy: -74.269
flat angles P-C4'-P energy: -51.595
tors. eta vs tors. theta energy: -96.858
Dist. restrs. and SS energy: 3.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -1206.913602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.913602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.517792 (E_RNA)
where:
Base-Base interactions energy: -861.655
where: short stacking energy: -355.581
Base-Backbone interact. energy: -1.329
local terms energy: -345.533782
where:
bonds (distance) C4'-P energy: -51.818
bonds (distance) P-C4' energy: -60.440
flat angles C4'-P-C4' energy: -73.028
flat angles P-C4'-P energy: -52.185
tors. eta vs tors. theta energy: -108.061
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -1138.166362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.166362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.625168 (E_RNA)
where:
Base-Base interactions energy: -824.784
where: short stacking energy: -343.471
Base-Backbone interact. energy: -0.949
local terms energy: -317.891480
where:
bonds (distance) C4'-P energy: -55.155
bonds (distance) P-C4' energy: -49.980
flat angles C4'-P-C4' energy: -71.152
flat angles P-C4'-P energy: -46.671
tors. eta vs tors. theta energy: -94.934
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: 7, replica: 8
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -1114.493254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.493254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.027300 (E_RNA)
where:
Base-Base interactions energy: -781.871
where: short stacking energy: -326.270
Base-Backbone interact. energy: -0.910
local terms energy: -334.246549
where:
bonds (distance) C4'-P energy: -57.469
bonds (distance) P-C4' energy: -51.323
flat angles C4'-P-C4' energy: -75.550
flat angles P-C4'-P energy: -54.381
tors. eta vs tors. theta energy: -95.523
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: 6
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -1073.675117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.675117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.010806 (E_RNA)
where:
Base-Base interactions energy: -768.207
where: short stacking energy: -300.763
Base-Backbone interact. energy: 0.678
local terms energy: -311.047875
where:
bonds (distance) C4'-P energy: -49.862
bonds (distance) P-C4' energy: -70.700
flat angles C4'-P-C4' energy: -66.197
flat angles P-C4'-P energy: -36.538
tors. eta vs tors. theta energy: -87.752
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -1080.781926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.781926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.557716 (E_RNA)
where:
Base-Base interactions energy: -792.614
where: short stacking energy: -315.925
Base-Backbone interact. energy: 0.404
local terms energy: -293.023250
where:
bonds (distance) C4'-P energy: -53.306
bonds (distance) P-C4' energy: -47.900
flat angles C4'-P-C4' energy: -66.210
flat angles P-C4'-P energy: -37.548
tors. eta vs tors. theta energy: -88.059
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -978.503772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.503772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.380056 (E_RNA)
where:
Base-Base interactions energy: -688.128
where: short stacking energy: -269.797
Base-Backbone interact. energy: -1.946
local terms energy: -298.306366
where:
bonds (distance) C4'-P energy: -55.800
bonds (distance) P-C4' energy: -53.963
flat angles C4'-P-C4' energy: -68.054
flat angles P-C4'-P energy: -47.048
tors. eta vs tors. theta energy: -73.440
Dist. restrs. and SS energy: 9.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1313.328671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.328671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.103413 (E_RNA)
where:
Base-Base interactions energy: -931.082
where: short stacking energy: -386.052
Base-Backbone interact. energy: -0.675
local terms energy: -383.346582
where:
bonds (distance) C4'-P energy: -73.980
bonds (distance) P-C4' energy: -62.842
flat angles C4'-P-C4' energy: -83.314
flat angles P-C4'-P energy: -49.304
tors. eta vs tors. theta energy: -113.907
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: 2, replica: 7
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1284.229314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.229314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.825476 (E_RNA)
where:
Base-Base interactions energy: -926.638
where: short stacking energy: -385.395
Base-Backbone interact. energy: -1.978
local terms energy: -357.209825
where:
bonds (distance) C4'-P energy: -56.423
bonds (distance) P-C4' energy: -66.365
flat angles C4'-P-C4' energy: -70.042
flat angles P-C4'-P energy: -50.953
tors. eta vs tors. theta energy: -113.427
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1258.644776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.644776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.515339 (E_RNA)
where:
Base-Base interactions energy: -888.943
where: short stacking energy: -367.181
Base-Backbone interact. energy: -2.216
local terms energy: -369.355960
where:
bonds (distance) C4'-P energy: -71.132
bonds (distance) P-C4' energy: -63.411
flat angles C4'-P-C4' energy: -73.817
flat angles P-C4'-P energy: -50.043
tors. eta vs tors. theta energy: -110.954
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1206.685168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.685168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.139751 (E_RNA)
where:
Base-Base interactions energy: -883.155
where: short stacking energy: -361.127
Base-Backbone interact. energy: -1.091
local terms energy: -328.611249
where:
bonds (distance) C4'-P energy: -51.196
bonds (distance) P-C4' energy: -55.500
flat angles C4'-P-C4' energy: -71.565
flat angles P-C4'-P energy: -50.451
tors. eta vs tors. theta energy: -99.899
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.717 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1171.944243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.944243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.096716 (E_RNA)
where:
Base-Base interactions energy: -838.443
where: short stacking energy: -334.522
Base-Backbone interact. energy: -0.620
local terms energy: -335.033814
where:
bonds (distance) C4'-P energy: -53.720
bonds (distance) P-C4' energy: -62.556
flat angles C4'-P-C4' energy: -74.763
flat angles P-C4'-P energy: -48.629
tors. eta vs tors. theta energy: -95.365
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: 8
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -1140.985512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.985512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.835322 (E_RNA)
where:
Base-Base interactions energy: -816.648
where: short stacking energy: -326.560
Base-Backbone interact. energy: -2.344
local terms energy: -323.843657
where:
bonds (distance) C4'-P energy: -52.260
bonds (distance) P-C4' energy: -74.037
flat angles C4'-P-C4' energy: -72.859
flat angles P-C4'-P energy: -31.293
tors. eta vs tors. theta energy: -93.395
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: 7, replica: 5
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -1119.612643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.612643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.884966 (E_RNA)
where:
Base-Base interactions energy: -796.285
where: short stacking energy: -308.254
Base-Backbone interact. energy: -2.679
local terms energy: -328.920503
where:
bonds (distance) C4'-P energy: -57.984
bonds (distance) P-C4' energy: -58.626
flat angles C4'-P-C4' energy: -70.235
flat angles P-C4'-P energy: -49.620
tors. eta vs tors. theta energy: -92.456
Dist. restrs. and SS energy: 8.272 (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: 335
Temperature: 1.250000
Total energy: -1094.535309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.535309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.355512 (E_RNA)
where:
Base-Base interactions energy: -779.030
where: short stacking energy: -313.513
Base-Backbone interact. energy: 0.700
local terms energy: -317.025654
where:
bonds (distance) C4'-P energy: -47.494
bonds (distance) P-C4' energy: -62.466
flat angles C4'-P-C4' energy: -75.902
flat angles P-C4'-P energy: -42.875
tors. eta vs tors. theta energy: -88.288
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: 9, replica: 4
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -1035.050304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.050304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.464863 (E_RNA)
where:
Base-Base interactions energy: -753.435
where: short stacking energy: -303.508
Base-Backbone interact. energy: 0.462
local terms energy: -286.492732
where:
bonds (distance) C4'-P energy: -51.547
bonds (distance) P-C4' energy: -66.270
flat angles C4'-P-C4' energy: -50.001
flat angles P-C4'-P energy: -38.587
tors. eta vs tors. theta energy: -80.087
Dist. restrs. and SS energy: 4.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -995.540867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.540867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.425830 (E_RNA)
where:
Base-Base interactions energy: -709.923
where: short stacking energy: -277.111
Base-Backbone interact. energy: -0.038
local terms energy: -292.464292
where:
bonds (distance) C4'-P energy: -51.684
bonds (distance) P-C4' energy: -59.364
flat angles C4'-P-C4' energy: -66.441
flat angles P-C4'-P energy: -40.465
tors. eta vs tors. theta energy: -74.510
Dist. restrs. and SS energy: 6.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1300.120579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.120579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.518199 (E_RNA)
where:
Base-Base interactions energy: -936.782
where: short stacking energy: -387.761
Base-Backbone interact. energy: -1.555
local terms energy: -364.181472
where:
bonds (distance) C4'-P energy: -60.279
bonds (distance) P-C4' energy: -65.756
flat angles C4'-P-C4' energy: -73.025
flat angles P-C4'-P energy: -51.212
tors. eta vs tors. theta energy: -113.911
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1301.297009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.297009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.985839 (E_RNA)
where:
Base-Base interactions energy: -926.604
where: short stacking energy: -393.457
Base-Backbone interact. energy: -0.730
local terms energy: -375.652410
where:
bonds (distance) C4'-P energy: -62.313
bonds (distance) P-C4' energy: -64.700
flat angles C4'-P-C4' energy: -78.931
flat angles P-C4'-P energy: -54.895
tors. eta vs tors. theta energy: -114.813
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -1292.384531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.384531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.038775 (E_RNA)
where:
Base-Base interactions energy: -918.414
where: short stacking energy: -372.364
Base-Backbone interact. energy: -0.224
local terms energy: -375.400622
where:
bonds (distance) C4'-P energy: -66.002
bonds (distance) P-C4' energy: -70.252
flat angles C4'-P-C4' energy: -76.639
flat angles P-C4'-P energy: -52.723
tors. eta vs tors. theta energy: -109.785
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1204.089309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.089309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.846482 (E_RNA)
where:
Base-Base interactions energy: -848.860
where: short stacking energy: -339.452
Base-Backbone interact. energy: -1.427
local terms energy: -357.559299
where:
bonds (distance) C4'-P energy: -60.499
bonds (distance) P-C4' energy: -67.613
flat angles C4'-P-C4' energy: -76.000
flat angles P-C4'-P energy: -52.705
tors. eta vs tors. theta energy: -100.742
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: 9
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -1187.554408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.554408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.155973 (E_RNA)
where:
Base-Base interactions energy: -856.371
where: short stacking energy: -337.804
Base-Backbone interact. energy: 0.135
local terms energy: -332.920244
where:
bonds (distance) C4'-P energy: -49.934
bonds (distance) P-C4' energy: -64.065
flat angles C4'-P-C4' energy: -73.280
flat angles P-C4'-P energy: -43.864
tors. eta vs tors. theta energy: -101.777
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: 6, replica: 8
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -1124.447609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.447609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.560380 (E_RNA)
where:
Base-Base interactions energy: -801.238
where: short stacking energy: -321.666
Base-Backbone interact. energy: -1.045
local terms energy: -325.277699
where:
bonds (distance) C4'-P energy: -53.842
bonds (distance) P-C4' energy: -62.804
flat angles C4'-P-C4' energy: -66.549
flat angles P-C4'-P energy: -51.316
tors. eta vs tors. theta energy: -90.767
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -1096.441119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.441119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.936122 (E_RNA)
where:
Base-Base interactions energy: -800.324
where: short stacking energy: -320.419
Base-Backbone interact. energy: 1.057
local terms energy: -302.676851
where:
bonds (distance) C4'-P energy: -54.262
bonds (distance) P-C4' energy: -63.139
flat angles C4'-P-C4' energy: -59.978
flat angles P-C4'-P energy: -37.171
tors. eta vs tors. theta energy: -88.127
Dist. restrs. and SS energy: 4.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -1060.701270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.701270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.338399 (E_RNA)
where:
Base-Base interactions energy: -746.915
where: short stacking energy: -305.844
Base-Backbone interact. energy: -1.553
local terms energy: -313.870106
where:
bonds (distance) C4'-P energy: -40.874
bonds (distance) P-C4' energy: -68.229
flat angles C4'-P-C4' energy: -72.063
flat angles P-C4'-P energy: -41.391
tors. eta vs tors. theta energy: -91.314
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: 4
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -1013.813386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.813386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.568910 (E_RNA)
where:
Base-Base interactions energy: -744.876
where: short stacking energy: -304.043
Base-Backbone interact. energy: -1.396
local terms energy: -271.296267
where:
bonds (distance) C4'-P energy: -52.291
bonds (distance) P-C4' energy: -44.524
flat angles C4'-P-C4' energy: -59.331
flat angles P-C4'-P energy: -32.225
tors. eta vs tors. theta energy: -82.925
Dist. restrs. and SS energy: 3.756 (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: 10
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -958.687984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.687984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.604411 (E_RNA)
where:
Base-Base interactions energy: -689.951
where: short stacking energy: -282.587
Base-Backbone interact. energy: -0.376
local terms energy: -279.277045
where:
bonds (distance) C4'-P energy: -45.943
bonds (distance) P-C4' energy: -52.903
flat angles C4'-P-C4' energy: -67.982
flat angles P-C4'-P energy: -38.186
tors. eta vs tors. theta energy: -74.263
Dist. restrs. and SS energy: 10.916 (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: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1302.537376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.537376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.981954 (E_RNA)
where:
Base-Base interactions energy: -933.689
where: short stacking energy: -382.046
Base-Backbone interact. energy: 0.985
local terms energy: -371.277208
where:
bonds (distance) C4'-P energy: -67.380
bonds (distance) P-C4' energy: -65.018
flat angles C4'-P-C4' energy: -70.750
flat angles P-C4'-P energy: -56.396
tors. eta vs tors. theta energy: -111.734
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: 1
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1285.167480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.167480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.686092 (E_RNA)
where:
Base-Base interactions energy: -927.314
where: short stacking energy: -367.636
Base-Backbone interact. energy: -1.440
local terms energy: -358.932111
where:
bonds (distance) C4'-P energy: -63.637
bonds (distance) P-C4' energy: -58.212
flat angles C4'-P-C4' energy: -70.791
flat angles P-C4'-P energy: -54.925
tors. eta vs tors. theta energy: -111.368
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: 3, replica: 3
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1277.237210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.237210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.104898 (E_RNA)
where:
Base-Base interactions energy: -916.487
where: short stacking energy: -379.510
Base-Backbone interact. energy: -1.720
local terms energy: -360.898741
where:
bonds (distance) C4'-P energy: -58.453
bonds (distance) P-C4' energy: -72.643
flat angles C4'-P-C4' energy: -74.457
flat angles P-C4'-P energy: -52.256
tors. eta vs tors. theta energy: -103.089
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: 4, replica: 9
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -1221.386783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.386783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.019362 (E_RNA)
where:
Base-Base interactions energy: -882.281
where: short stacking energy: -369.572
Base-Backbone interact. energy: -0.568
local terms energy: -339.170516
where:
bonds (distance) C4'-P energy: -53.825
bonds (distance) P-C4' energy: -58.117
flat angles C4'-P-C4' energy: -69.353
flat angles P-C4'-P energy: -55.108
tors. eta vs tors. theta energy: -102.768
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: 2
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1163.006561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.006561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.506887 (E_RNA)
where:
Base-Base interactions energy: -830.764
where: short stacking energy: -342.244
Base-Backbone interact. energy: 0.339
local terms energy: -335.081995
where:
bonds (distance) C4'-P energy: -53.687
bonds (distance) P-C4' energy: -46.205
flat angles C4'-P-C4' energy: -75.606
flat angles P-C4'-P energy: -57.002
tors. eta vs tors. theta energy: -102.582
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -1116.588582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.588582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.780498 (E_RNA)
where:
Base-Base interactions energy: -801.935
where: short stacking energy: -333.597
Base-Backbone interact. energy: -0.728
local terms energy: -316.117872
where:
bonds (distance) C4'-P energy: -49.662
bonds (distance) P-C4' energy: -58.198
flat angles C4'-P-C4' energy: -73.392
flat angles P-C4'-P energy: -43.500
tors. eta vs tors. theta energy: -91.366
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: 7, replica: 8
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -1088.717583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.717583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.153931 (E_RNA)
where:
Base-Base interactions energy: -778.082
where: short stacking energy: -304.389
Base-Backbone interact. energy: 0.858
local terms energy: -313.930165
where:
bonds (distance) C4'-P energy: -51.971
bonds (distance) P-C4' energy: -67.835
flat angles C4'-P-C4' energy: -62.816
flat angles P-C4'-P energy: -47.523
tors. eta vs tors. theta energy: -83.786
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: 8, replica: 6
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -1097.468142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.468142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.400040 (E_RNA)
where:
Base-Base interactions energy: -794.300
where: short stacking energy: -321.157
Base-Backbone interact. energy: -1.025
local terms energy: -305.075014
where:
bonds (distance) C4'-P energy: -46.314
bonds (distance) P-C4' energy: -52.220
flat angles C4'-P-C4' energy: -69.457
flat angles P-C4'-P energy: -45.449
tors. eta vs tors. theta energy: -91.635
Dist. restrs. and SS energy: 2.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -1027.053731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.053731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.125871 (E_RNA)
where:
Base-Base interactions energy: -777.513
where: short stacking energy: -302.946
Base-Backbone interact. energy: 1.323
local terms energy: -256.390871
where:
bonds (distance) C4'-P energy: -46.312
bonds (distance) P-C4' energy: -41.665
flat angles C4'-P-C4' energy: -64.993
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -82.560
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -990.672012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.672012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.465465 (E_RNA)
where:
Base-Base interactions energy: -704.366
where: short stacking energy: -283.215
Base-Backbone interact. energy: 1.257
local terms energy: -295.356836
where:
bonds (distance) C4'-P energy: -51.664
bonds (distance) P-C4' energy: -62.050
flat angles C4'-P-C4' energy: -62.204
flat angles P-C4'-P energy: -44.644
tors. eta vs tors. theta energy: -74.795
Dist. restrs. and SS energy: 7.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1296.943655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.943655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.484775 (E_RNA)
where:
Base-Base interactions energy: -913.574
where: short stacking energy: -366.117
Base-Backbone interact. energy: -1.199
local terms energy: -383.712232
where:
bonds (distance) C4'-P energy: -77.842
bonds (distance) P-C4' energy: -65.733
flat angles C4'-P-C4' energy: -80.636
flat angles P-C4'-P energy: -49.395
tors. eta vs tors. theta energy: -110.106
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: 2, replica: 1
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1289.185836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.185836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.527733 (E_RNA)
where:
Base-Base interactions energy: -929.190
where: short stacking energy: -382.270
Base-Backbone interact. energy: -0.415
local terms energy: -362.923454
where:
bonds (distance) C4'-P energy: -63.835
bonds (distance) P-C4' energy: -60.713
flat angles C4'-P-C4' energy: -74.517
flat angles P-C4'-P energy: -49.571
tors. eta vs tors. theta energy: -114.287
Dist. restrs. and SS energy: 3.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1274.462981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.462981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.467239 (E_RNA)
where:
Base-Base interactions energy: -911.891
where: short stacking energy: -367.694
Base-Backbone interact. energy: -1.484
local terms energy: -362.092251
where:
bonds (distance) C4'-P energy: -64.492
bonds (distance) P-C4' energy: -59.893
flat angles C4'-P-C4' energy: -81.691
flat angles P-C4'-P energy: -50.245
tors. eta vs tors. theta energy: -105.771
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -1247.130878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.130878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.817253 (E_RNA)
where:
Base-Base interactions energy: -890.289
where: short stacking energy: -360.167
Base-Backbone interact. energy: -1.998
local terms energy: -355.530206
where:
bonds (distance) C4'-P energy: -64.274
bonds (distance) P-C4' energy: -63.477
flat angles C4'-P-C4' energy: -76.820
flat angles P-C4'-P energy: -44.201
tors. eta vs tors. theta energy: -106.758
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: 5, replica: 2
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -1181.002829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.002829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.015991 (E_RNA)
where:
Base-Base interactions energy: -847.922
where: short stacking energy: -349.165
Base-Backbone interact. energy: -1.473
local terms energy: -333.621077
where:
bonds (distance) C4'-P energy: -47.718
bonds (distance) P-C4' energy: -62.761
flat angles C4'-P-C4' energy: -69.299
flat angles P-C4'-P energy: -53.525
tors. eta vs tors. theta energy: -100.318
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -1128.287324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.287324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.549747 (E_RNA)
where:
Base-Base interactions energy: -798.250
where: short stacking energy: -326.755
Base-Backbone interact. energy: -0.739
local terms energy: -331.560944
where:
bonds (distance) C4'-P energy: -62.300
bonds (distance) P-C4' energy: -56.592
flat angles C4'-P-C4' energy: -72.718
flat angles P-C4'-P energy: -52.783
tors. eta vs tors. theta energy: -87.168
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -1116.415310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.415310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.327869 (E_RNA)
where:
Base-Base interactions energy: -813.828
where: short stacking energy: -326.110
Base-Backbone interact. energy: -2.055
local terms energy: -305.444789
where:
bonds (distance) C4'-P energy: -47.484
bonds (distance) P-C4' energy: -50.523
flat angles C4'-P-C4' energy: -71.780
flat angles P-C4'-P energy: -45.367
tors. eta vs tors. theta energy: -90.291
Dist. restrs. and SS energy: 4.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -1078.863760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.863760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.342039 (E_RNA)
where:
Base-Base interactions energy: -760.183
where: short stacking energy: -303.466
Base-Backbone interact. energy: -1.405
local terms energy: -320.754009
where:
bonds (distance) C4'-P energy: -54.906
bonds (distance) P-C4' energy: -54.760
flat angles C4'-P-C4' energy: -67.333
flat angles P-C4'-P energy: -54.095
tors. eta vs tors. theta energy: -89.660
Dist. restrs. and SS energy: 3.478 (S_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: 338
Temperature: 1.300000
Total energy: -1037.494529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.494529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.233916 (E_RNA)
where:
Base-Base interactions energy: -766.367
where: short stacking energy: -297.378
Base-Backbone interact. energy: -0.182
local terms energy: -273.684612
where:
bonds (distance) C4'-P energy: -42.994
bonds (distance) P-C4' energy: -53.399
flat angles C4'-P-C4' energy: -57.311
flat angles P-C4'-P energy: -35.326
tors. eta vs tors. theta energy: -84.655
Dist. restrs. and SS energy: 2.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -1015.707968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.707968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.439647 (E_RNA)
where:
Base-Base interactions energy: -729.408
where: short stacking energy: -284.704
Base-Backbone interact. energy: -0.896
local terms energy: -288.593572
where:
bonds (distance) C4'-P energy: -53.715
bonds (distance) P-C4' energy: -58.491
flat angles C4'-P-C4' energy: -59.498
flat angles P-C4'-P energy: -39.047
tors. eta vs tors. theta energy: -77.841
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1298.863054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.863054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.711310 (E_RNA)
where:
Base-Base interactions energy: -931.605
where: short stacking energy: -393.410
Base-Backbone interact. energy: -0.576
local terms energy: -368.530259
where:
bonds (distance) C4'-P energy: -66.787
bonds (distance) P-C4' energy: -61.467
flat angles C4'-P-C4' energy: -78.547
flat angles P-C4'-P energy: -47.889
tors. eta vs tors. theta energy: -113.841
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1288.802496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.802496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.270415 (E_RNA)
where:
Base-Base interactions energy: -908.028
where: short stacking energy: -359.485
Base-Backbone interact. energy: -2.757
local terms energy: -379.485144
where:
bonds (distance) C4'-P energy: -71.073
bonds (distance) P-C4' energy: -67.167
flat angles C4'-P-C4' energy: -75.218
flat angles P-C4'-P energy: -58.399
tors. eta vs tors. theta energy: -107.628
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1264.728240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.728240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.887242 (E_RNA)
where:
Base-Base interactions energy: -910.793
where: short stacking energy: -361.330
Base-Backbone interact. energy: -1.150
local terms energy: -354.944227
where:
bonds (distance) C4'-P energy: -68.719
bonds (distance) P-C4' energy: -56.431
flat angles C4'-P-C4' energy: -74.728
flat angles P-C4'-P energy: -53.275
tors. eta vs tors. theta energy: -101.791
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1204.232340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.232340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.309370 (E_RNA)
where:
Base-Base interactions energy: -854.672
where: short stacking energy: -350.445
Base-Backbone interact. energy: -0.340
local terms energy: -350.297024
where:
bonds (distance) C4'-P energy: -66.412
bonds (distance) P-C4' energy: -58.614
flat angles C4'-P-C4' energy: -73.653
flat angles P-C4'-P energy: -56.397
tors. eta vs tors. theta energy: -95.222
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: 5, replica: 2
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -1169.836959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.836959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.346551 (E_RNA)
where:
Base-Base interactions energy: -832.473
where: short stacking energy: -349.229
Base-Backbone interact. energy: -0.500
local terms energy: -339.373403
where:
bonds (distance) C4'-P energy: -63.605
bonds (distance) P-C4' energy: -53.586
flat angles C4'-P-C4' energy: -72.897
flat angles P-C4'-P energy: -47.787
tors. eta vs tors. theta energy: -101.499
Dist. restrs. and SS energy: 2.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -1151.615044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.615044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.859529 (E_RNA)
where:
Base-Base interactions energy: -820.549
where: short stacking energy: -319.534
Base-Backbone interact. energy: -0.731
local terms energy: -331.579279
where:
bonds (distance) C4'-P energy: -45.682
bonds (distance) P-C4' energy: -73.762
flat angles C4'-P-C4' energy: -66.137
flat angles P-C4'-P energy: -51.301
tors. eta vs tors. theta energy: -94.697
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: 7, replica: 6
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -1115.930141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.930141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.860095 (E_RNA)
where:
Base-Base interactions energy: -794.452
where: short stacking energy: -315.453
Base-Backbone interact. energy: -1.827
local terms energy: -322.251222
where:
bonds (distance) C4'-P energy: -59.926
bonds (distance) P-C4' energy: -69.446
flat angles C4'-P-C4' energy: -63.503
flat angles P-C4'-P energy: -47.487
tors. eta vs tors. theta energy: -81.888
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -1052.469023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.469023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.735684 (E_RNA)
where:
Base-Base interactions energy: -771.957
where: short stacking energy: -298.618
Base-Backbone interact. energy: 3.214
local terms energy: -288.992525
where:
bonds (distance) C4'-P energy: -47.222
bonds (distance) P-C4' energy: -54.828
flat angles C4'-P-C4' energy: -53.447
flat angles P-C4'-P energy: -46.484
tors. eta vs tors. theta energy: -87.011
Dist. restrs. and SS energy: 5.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -1080.538271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.538271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.784676 (E_RNA)
where:
Base-Base interactions energy: -781.607
where: short stacking energy: -307.651
Base-Backbone interact. energy: -0.597
local terms energy: -300.580529
where:
bonds (distance) C4'-P energy: -45.041
bonds (distance) P-C4' energy: -59.065
flat angles C4'-P-C4' energy: -63.930
flat angles P-C4'-P energy: -42.440
tors. eta vs tors. theta energy: -90.105
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: 4
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -1027.681234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.681234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.848721 (E_RNA)
where:
Base-Base interactions energy: -744.897
where: short stacking energy: -290.363
Base-Backbone interact. energy: 7.089
local terms energy: -293.040590
where:
bonds (distance) C4'-P energy: -52.673
bonds (distance) P-C4' energy: -54.510
flat angles C4'-P-C4' energy: -63.465
flat angles P-C4'-P energy: -42.196
tors. eta vs tors. theta energy: -80.197
Dist. restrs. and SS energy: 3.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1300.411075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.411075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.808497 (E_RNA)
where:
Base-Base interactions energy: -926.705
where: short stacking energy: -383.226
Base-Backbone interact. energy: 1.032
local terms energy: -376.135421
where:
bonds (distance) C4'-P energy: -72.273
bonds (distance) P-C4' energy: -57.246
flat angles C4'-P-C4' energy: -77.737
flat angles P-C4'-P energy: -54.578
tors. eta vs tors. theta energy: -114.302
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1285.372551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.372551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.469919 (E_RNA)
where:
Base-Base interactions energy: -917.891
where: short stacking energy: -388.687
Base-Backbone interact. energy: -1.909
local terms energy: -368.670014
where:
bonds (distance) C4'-P energy: -67.157
bonds (distance) P-C4' energy: -57.975
flat angles C4'-P-C4' energy: -80.804
flat angles P-C4'-P energy: -48.524
tors. eta vs tors. theta energy: -114.211
Dist. restrs. and SS energy: 3.097 (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: 3
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1259.270834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.270834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.409163 (E_RNA)
where:
Base-Base interactions energy: -914.534
where: short stacking energy: -364.782
Base-Backbone interact. energy: -1.004
local terms energy: -345.871949
where:
bonds (distance) C4'-P energy: -61.414
bonds (distance) P-C4' energy: -62.559
flat angles C4'-P-C4' energy: -69.773
flat angles P-C4'-P energy: -48.739
tors. eta vs tors. theta energy: -103.386
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1209.459288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.459288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.473107 (E_RNA)
where:
Base-Base interactions energy: -866.413
where: short stacking energy: -349.092
Base-Backbone interact. energy: -3.119
local terms energy: -340.941278
where:
bonds (distance) C4'-P energy: -56.666
bonds (distance) P-C4' energy: -53.894
flat angles C4'-P-C4' energy: -72.886
flat angles P-C4'-P energy: -55.816
tors. eta vs tors. theta energy: -101.680
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -1150.416117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.416117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.881743 (E_RNA)
where:
Base-Base interactions energy: -831.398
where: short stacking energy: -337.562
Base-Backbone interact. energy: 0.215
local terms energy: -320.698478
where:
bonds (distance) C4'-P energy: -44.343
bonds (distance) P-C4' energy: -63.645
flat angles C4'-P-C4' energy: -71.576
flat angles P-C4'-P energy: -43.968
tors. eta vs tors. theta energy: -97.165
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -1155.739009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.739009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.038476 (E_RNA)
where:
Base-Base interactions energy: -819.086
where: short stacking energy: -316.940
Base-Backbone interact. energy: -0.695
local terms energy: -338.257527
where:
bonds (distance) C4'-P energy: -53.562
bonds (distance) P-C4' energy: -60.786
flat angles C4'-P-C4' energy: -79.084
flat angles P-C4'-P energy: -53.546
tors. eta vs tors. theta energy: -91.280
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -1088.785850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.785850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.398446 (E_RNA)
where:
Base-Base interactions energy: -779.927
where: short stacking energy: -316.111
Base-Backbone interact. energy: -0.656
local terms energy: -310.121070
where:
bonds (distance) C4'-P energy: -55.418
bonds (distance) P-C4' energy: -50.885
flat angles C4'-P-C4' energy: -69.867
flat angles P-C4'-P energy: -44.660
tors. eta vs tors. theta energy: -89.290
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -1031.934570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.934570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.844733 (E_RNA)
where:
Base-Base interactions energy: -739.355
where: short stacking energy: -309.065
Base-Backbone interact. energy: -0.306
local terms energy: -296.672802
where:
bonds (distance) C4'-P energy: -47.815
bonds (distance) P-C4' energy: -64.917
flat angles C4'-P-C4' energy: -57.953
flat angles P-C4'-P energy: -43.424
tors. eta vs tors. theta energy: -82.564
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -1079.093541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.093541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.973333 (E_RNA)
where:
Base-Base interactions energy: -795.944
where: short stacking energy: -320.661
Base-Backbone interact. energy: -0.739
local terms energy: -284.291032
where:
bonds (distance) C4'-P energy: -48.779
bonds (distance) P-C4' energy: -54.887
flat angles C4'-P-C4' energy: -53.830
flat angles P-C4'-P energy: -36.966
tors. eta vs tors. theta energy: -89.830
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -1015.534122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.534122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.050218 (E_RNA)
where:
Base-Base interactions energy: -732.891
where: short stacking energy: -299.475
Base-Backbone interact. energy: -0.287
local terms energy: -283.872451
where:
bonds (distance) C4'-P energy: -41.469
bonds (distance) P-C4' energy: -57.079
flat angles C4'-P-C4' energy: -57.299
flat angles P-C4'-P energy: -33.273
tors. eta vs tors. theta energy: -94.753
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: 1, replica: 1
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1300.190192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.190192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.842386 (E_RNA)
where:
Base-Base interactions energy: -911.958
where: short stacking energy: -384.209
Base-Backbone interact. energy: 4.914
local terms energy: -394.798358
where:
bonds (distance) C4'-P energy: -71.574
bonds (distance) P-C4' energy: -80.320
flat angles C4'-P-C4' energy: -79.691
flat angles P-C4'-P energy: -50.348
tors. eta vs tors. theta energy: -112.866
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: 2, replica: 7
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1281.158560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.158560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.989248 (E_RNA)
where:
Base-Base interactions energy: -918.203
where: short stacking energy: -379.131
Base-Backbone interact. energy: -3.250
local terms energy: -362.536061
where:
bonds (distance) C4'-P energy: -58.277
bonds (distance) P-C4' energy: -68.598
flat angles C4'-P-C4' energy: -76.023
flat angles P-C4'-P energy: -50.761
tors. eta vs tors. theta energy: -108.877
Dist. restrs. and SS energy: 2.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1257.095077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.095077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.329715 (E_RNA)
where:
Base-Base interactions energy: -912.228
where: short stacking energy: -354.650
Base-Backbone interact. energy: -1.313
local terms energy: -345.788294
where:
bonds (distance) C4'-P energy: -56.925
bonds (distance) P-C4' energy: -65.904
flat angles C4'-P-C4' energy: -69.830
flat angles P-C4'-P energy: -53.034
tors. eta vs tors. theta energy: -100.096
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1204.455453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.455453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.971266 (E_RNA)
where:
Base-Base interactions energy: -867.334
where: short stacking energy: -335.094
Base-Backbone interact. energy: -1.960
local terms energy: -337.677565
where:
bonds (distance) C4'-P energy: -60.961
bonds (distance) P-C4' energy: -62.763
flat angles C4'-P-C4' energy: -69.133
flat angles P-C4'-P energy: -51.768
tors. eta vs tors. theta energy: -93.053
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: 5, replica: 2
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1182.566857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.566857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.849823 (E_RNA)
where:
Base-Base interactions energy: -840.546
where: short stacking energy: -343.850
Base-Backbone interact. energy: -1.079
local terms energy: -343.225045
where:
bonds (distance) C4'-P energy: -64.726
bonds (distance) P-C4' energy: -66.516
flat angles C4'-P-C4' energy: -63.743
flat angles P-C4'-P energy: -50.079
tors. eta vs tors. theta energy: -98.161
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: 6, replica: 5
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -1138.904422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.904422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.014549 (E_RNA)
where:
Base-Base interactions energy: -817.975
where: short stacking energy: -330.661
Base-Backbone interact. energy: -1.913
local terms energy: -321.126366
where:
bonds (distance) C4'-P energy: -59.582
bonds (distance) P-C4' energy: -54.377
flat angles C4'-P-C4' energy: -76.198
flat angles P-C4'-P energy: -44.432
tors. eta vs tors. theta energy: -86.538
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -1134.506396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.506396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.961121 (E_RNA)
where:
Base-Base interactions energy: -824.050
where: short stacking energy: -338.968
Base-Backbone interact. energy: -0.656
local terms energy: -312.254907
where:
bonds (distance) C4'-P energy: -46.580
bonds (distance) P-C4' energy: -51.208
flat angles C4'-P-C4' energy: -71.075
flat angles P-C4'-P energy: -46.265
tors. eta vs tors. theta energy: -97.128
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: 8, replica: 8
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -1106.809841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.809841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.101533 (E_RNA)
where:
Base-Base interactions energy: -790.806
where: short stacking energy: -316.057
Base-Backbone interact. energy: -0.352
local terms energy: -317.943248
where:
bonds (distance) C4'-P energy: -56.626
bonds (distance) P-C4' energy: -56.985
flat angles C4'-P-C4' energy: -69.725
flat angles P-C4'-P energy: -40.757
tors. eta vs tors. theta energy: -93.850
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: 9, replica: 10
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -989.131096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.131096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.657692 (E_RNA)
where:
Base-Base interactions energy: -704.992
where: short stacking energy: -292.992
Base-Backbone interact. energy: -0.923
local terms energy: -291.743357
where:
bonds (distance) C4'-P energy: -60.733
bonds (distance) P-C4' energy: -50.135
flat angles C4'-P-C4' energy: -60.854
flat angles P-C4'-P energy: -38.059
tors. eta vs tors. theta energy: -81.963
Dist. restrs. and SS energy: 8.527 (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: 4
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -1005.292462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.292462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.413669 (E_RNA)
where:
Base-Base interactions energy: -731.172
where: short stacking energy: -299.447
Base-Backbone interact. energy: -1.317
local terms energy: -275.961180
where:
bonds (distance) C4'-P energy: -44.094
bonds (distance) P-C4' energy: -48.465
flat angles C4'-P-C4' energy: -60.466
flat angles P-C4'-P energy: -37.873
tors. eta vs tors. theta energy: -85.063
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1314.504122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.504122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.724060 (E_RNA)
where:
Base-Base interactions energy: -927.045
where: short stacking energy: -388.501
Base-Backbone interact. energy: -2.394
local terms energy: -387.284684
where:
bonds (distance) C4'-P energy: -69.510
bonds (distance) P-C4' energy: -68.796
flat angles C4'-P-C4' energy: -76.271
flat angles P-C4'-P energy: -52.918
tors. eta vs tors. theta energy: -119.790
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1279.739959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.739959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.901249 (E_RNA)
where:
Base-Base interactions energy: -919.904
where: short stacking energy: -367.307
Base-Backbone interact. energy: -2.964
local terms energy: -358.033391
where:
bonds (distance) C4'-P energy: -59.245
bonds (distance) P-C4' energy: -63.281
flat angles C4'-P-C4' energy: -74.546
flat angles P-C4'-P energy: -51.319
tors. eta vs tors. theta energy: -109.643
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1266.872254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.872254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.567232 (E_RNA)
where:
Base-Base interactions energy: -901.614
where: short stacking energy: -362.862
Base-Backbone interact. energy: -1.160
local terms energy: -365.793074
where:
bonds (distance) C4'-P energy: -68.679
bonds (distance) P-C4' energy: -69.559
flat angles C4'-P-C4' energy: -70.218
flat angles P-C4'-P energy: -54.876
tors. eta vs tors. theta energy: -102.461
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: 4, replica: 9
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1200.732200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.732200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.782413 (E_RNA)
where:
Base-Base interactions energy: -864.012
where: short stacking energy: -345.156
Base-Backbone interact. energy: -1.065
local terms energy: -339.277951
where:
bonds (distance) C4'-P energy: -65.344
bonds (distance) P-C4' energy: -67.803
flat angles C4'-P-C4' energy: -73.823
flat angles P-C4'-P energy: -44.529
tors. eta vs tors. theta energy: -87.778
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1144.040263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.040263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.211081 (E_RNA)
where:
Base-Base interactions energy: -811.093
where: short stacking energy: -321.950
Base-Backbone interact. energy: -2.270
local terms energy: -331.848716
where:
bonds (distance) C4'-P energy: -57.771
bonds (distance) P-C4' energy: -61.851
flat angles C4'-P-C4' energy: -78.928
flat angles P-C4'-P energy: -42.696
tors. eta vs tors. theta energy: -90.602
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -1148.020443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.020443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.625233 (E_RNA)
where:
Base-Base interactions energy: -828.549
where: short stacking energy: -329.252
Base-Backbone interact. energy: -0.631
local terms energy: -321.597838
where:
bonds (distance) C4'-P energy: -55.269
bonds (distance) P-C4' energy: -61.465
flat angles C4'-P-C4' energy: -60.482
flat angles P-C4'-P energy: -46.304
tors. eta vs tors. theta energy: -98.077
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -1134.811208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.811208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.448035 (E_RNA)
where:
Base-Base interactions energy: -831.646
where: short stacking energy: -346.761
Base-Backbone interact. energy: -0.232
local terms energy: -305.570179
where:
bonds (distance) C4'-P energy: -54.357
bonds (distance) P-C4' energy: -51.438
flat angles C4'-P-C4' energy: -64.066
flat angles P-C4'-P energy: -34.952
tors. eta vs tors. theta energy: -100.758
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -1091.735248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.735248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.825989 (E_RNA)
where:
Base-Base interactions energy: -794.653
where: short stacking energy: -320.552
Base-Backbone interact. energy: -1.408
local terms energy: -298.765661
where:
bonds (distance) C4'-P energy: -56.253
bonds (distance) P-C4' energy: -45.385
flat angles C4'-P-C4' energy: -62.608
flat angles P-C4'-P energy: -44.440
tors. eta vs tors. theta energy: -90.080
Dist. restrs. and SS energy: 3.091 (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: 4
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -1070.374292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.374292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.812086 (E_RNA)
where:
Base-Base interactions energy: -768.229
where: short stacking energy: -309.106
Base-Backbone interact. energy: -0.292
local terms energy: -303.290874
where:
bonds (distance) C4'-P energy: -60.863
bonds (distance) P-C4' energy: -62.530
flat angles C4'-P-C4' energy: -62.185
flat angles P-C4'-P energy: -30.730
tors. eta vs tors. theta energy: -86.983
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: 10, replica: 10
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -979.737520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.737520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.557013 (E_RNA)
where:
Base-Base interactions energy: -692.163
where: short stacking energy: -285.295
Base-Backbone interact. energy: -0.548
local terms energy: -292.845890
where:
bonds (distance) C4'-P energy: -60.845
bonds (distance) P-C4' energy: -59.025
flat angles C4'-P-C4' energy: -60.714
flat angles P-C4'-P energy: -36.727
tors. eta vs tors. theta energy: -75.534
Dist. restrs. and SS energy: 5.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1305.415380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.415380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.790664 (E_RNA)
where:
Base-Base interactions energy: -920.365
where: short stacking energy: -381.890
Base-Backbone interact. energy: -1.864
local terms energy: -384.561952
where:
bonds (distance) C4'-P energy: -74.705
bonds (distance) P-C4' energy: -65.924
flat angles C4'-P-C4' energy: -80.734
flat angles P-C4'-P energy: -56.680
tors. eta vs tors. theta energy: -106.519
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: 2, replica: 3
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1277.116032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.116032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.806498 (E_RNA)
where:
Base-Base interactions energy: -921.238
where: short stacking energy: -372.925
Base-Backbone interact. energy: 2.956
local terms energy: -360.524483
where:
bonds (distance) C4'-P energy: -67.838
bonds (distance) P-C4' energy: -71.109
flat angles C4'-P-C4' energy: -76.426
flat angles P-C4'-P energy: -48.873
tors. eta vs tors. theta energy: -96.278
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1274.399303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.399303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.183137 (E_RNA)
where:
Base-Base interactions energy: -910.076
where: short stacking energy: -374.384
Base-Backbone interact. energy: -1.045
local terms energy: -365.061505
where:
bonds (distance) C4'-P energy: -64.347
bonds (distance) P-C4' energy: -66.228
flat angles C4'-P-C4' energy: -70.839
flat angles P-C4'-P energy: -55.404
tors. eta vs tors. theta energy: -108.243
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1174.147757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.147757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.863238 (E_RNA)
where:
Base-Base interactions energy: -832.041
where: short stacking energy: -333.359
Base-Backbone interact. energy: -0.572
local terms energy: -343.250370
where:
bonds (distance) C4'-P energy: -63.357
bonds (distance) P-C4' energy: -65.041
flat angles C4'-P-C4' energy: -72.060
flat angles P-C4'-P energy: -45.107
tors. eta vs tors. theta energy: -97.685
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1179.140844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.140844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.729266 (E_RNA)
where:
Base-Base interactions energy: -838.989
where: short stacking energy: -337.928
Base-Backbone interact. energy: -1.918
local terms energy: -339.822241
where:
bonds (distance) C4'-P energy: -63.476
bonds (distance) P-C4' energy: -59.835
flat angles C4'-P-C4' energy: -71.487
flat angles P-C4'-P energy: -54.924
tors. eta vs tors. theta energy: -90.101
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: 6, replica: 2
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -1171.116647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.116647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.801482 (E_RNA)
where:
Base-Base interactions energy: -839.782
where: short stacking energy: -339.617
Base-Backbone interact. energy: -3.099
local terms energy: -329.920681
where:
bonds (distance) C4'-P energy: -61.478
bonds (distance) P-C4' energy: -60.017
flat angles C4'-P-C4' energy: -66.097
flat angles P-C4'-P energy: -41.296
tors. eta vs tors. theta energy: -101.033
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: 7, replica: 8
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -1139.193605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.193605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.823820 (E_RNA)
where:
Base-Base interactions energy: -812.712
where: short stacking energy: -336.551
Base-Backbone interact. energy: 0.111
local terms energy: -328.222219
where:
bonds (distance) C4'-P energy: -47.940
bonds (distance) P-C4' energy: -63.583
flat angles C4'-P-C4' energy: -69.450
flat angles P-C4'-P energy: -47.558
tors. eta vs tors. theta energy: -99.692
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -1094.733415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.733415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.591665 (E_RNA)
where:
Base-Base interactions energy: -786.475
where: short stacking energy: -318.090
Base-Backbone interact. energy: -1.587
local terms energy: -309.529636
where:
bonds (distance) C4'-P energy: -64.246
bonds (distance) P-C4' energy: -47.577
flat angles C4'-P-C4' energy: -61.565
flat angles P-C4'-P energy: -40.871
tors. eta vs tors. theta energy: -95.270
Dist. restrs. and SS energy: 2.858 (S_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: 343
Temperature: 1.300000
Total energy: -1038.713467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.713467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.046985 (E_RNA)
where:
Base-Base interactions energy: -760.423
where: short stacking energy: -308.750
Base-Backbone interact. energy: -0.702
local terms energy: -280.921979
where:
bonds (distance) C4'-P energy: -45.254
bonds (distance) P-C4' energy: -45.549
flat angles C4'-P-C4' energy: -58.431
flat angles P-C4'-P energy: -44.725
tors. eta vs tors. theta energy: -86.963
Dist. restrs. and SS energy: 3.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -956.545421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.545421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.819126 (E_RNA)
where:
Base-Base interactions energy: -689.558
where: short stacking energy: -263.487
Base-Backbone interact. energy: 1.706
local terms energy: -273.967590
where:
bonds (distance) C4'-P energy: -53.199
bonds (distance) P-C4' energy: -57.502
flat angles C4'-P-C4' energy: -62.838
flat angles P-C4'-P energy: -39.646
tors. eta vs tors. theta energy: -60.783
Dist. restrs. and SS energy: 5.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1312.853876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.853876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.608964 (E_RNA)
where:
Base-Base interactions energy: -935.048
where: short stacking energy: -378.607
Base-Backbone interact. energy: -1.913
local terms energy: -377.648295
where:
bonds (distance) C4'-P energy: -68.502
bonds (distance) P-C4' energy: -72.281
flat angles C4'-P-C4' energy: -76.512
flat angles P-C4'-P energy: -53.401
tors. eta vs tors. theta energy: -106.953
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: 2, replica: 7
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1286.711901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.711901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.395627 (E_RNA)
where:
Base-Base interactions energy: -914.269
where: short stacking energy: -383.624
Base-Backbone interact. energy: -2.424
local terms energy: -371.702674
where:
bonds (distance) C4'-P energy: -72.045
bonds (distance) P-C4' energy: -59.218
flat angles C4'-P-C4' energy: -73.012
flat angles P-C4'-P energy: -56.703
tors. eta vs tors. theta energy: -110.724
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1258.067376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.067376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.772320 (E_RNA)
where:
Base-Base interactions energy: -917.492
where: short stacking energy: -374.157
Base-Backbone interact. energy: 1.625
local terms energy: -343.905422
where:
bonds (distance) C4'-P energy: -66.541
bonds (distance) P-C4' energy: -51.712
flat angles C4'-P-C4' energy: -69.491
flat angles P-C4'-P energy: -44.377
tors. eta vs tors. theta energy: -111.784
Dist. restrs. and SS energy: 1.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1161.080622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.080622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.290443 (E_RNA)
where:
Base-Base interactions energy: -816.937
where: short stacking energy: -338.843
Base-Backbone interact. energy: 0.111
local terms energy: -347.463559
where:
bonds (distance) C4'-P energy: -70.250
bonds (distance) P-C4' energy: -60.693
flat angles C4'-P-C4' energy: -77.529
flat angles P-C4'-P energy: -47.656
tors. eta vs tors. theta energy: -91.335
Dist. restrs. and SS energy: 3.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -1172.603634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.603634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.720004 (E_RNA)
where:
Base-Base interactions energy: -850.197
where: short stacking energy: -353.503
Base-Backbone interact. energy: -1.572
local terms energy: -322.951098
where:
bonds (distance) C4'-P energy: -59.814
bonds (distance) P-C4' energy: -49.090
flat angles C4'-P-C4' energy: -70.905
flat angles P-C4'-P energy: -43.559
tors. eta vs tors. theta energy: -99.584
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -1162.419409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.419409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.379585 (E_RNA)
where:
Base-Base interactions energy: -845.066
where: short stacking energy: -344.780
Base-Backbone interact. energy: -0.751
local terms energy: -318.562370
where:
bonds (distance) C4'-P energy: -45.369
bonds (distance) P-C4' energy: -48.322
flat angles C4'-P-C4' energy: -69.933
flat angles P-C4'-P energy: -51.771
tors. eta vs tors. theta energy: -103.167
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: 7, replica: 4
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -1089.983320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.983320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.104075 (E_RNA)
where:
Base-Base interactions energy: -776.890
where: short stacking energy: -307.482
Base-Backbone interact. energy: 1.480
local terms energy: -316.694411
where:
bonds (distance) C4'-P energy: -57.473
bonds (distance) P-C4' energy: -69.103
flat angles C4'-P-C4' energy: -67.116
flat angles P-C4'-P energy: -37.991
tors. eta vs tors. theta energy: -85.011
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -1115.983380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.983380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.282966 (E_RNA)
where:
Base-Base interactions energy: -808.054
where: short stacking energy: -336.034
Base-Backbone interact. energy: -1.869
local terms energy: -308.359374
where:
bonds (distance) C4'-P energy: -49.149
bonds (distance) P-C4' energy: -42.895
flat angles C4'-P-C4' energy: -59.883
flat angles P-C4'-P energy: -52.925
tors. eta vs tors. theta energy: -103.506
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -967.364118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.364118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.845559 (E_RNA)
where:
Base-Base interactions energy: -705.955
where: short stacking energy: -262.884
Base-Backbone interact. energy: 4.604
local terms energy: -277.494308
where:
bonds (distance) C4'-P energy: -41.642
bonds (distance) P-C4' energy: -55.561
flat angles C4'-P-C4' energy: -67.919
flat angles P-C4'-P energy: -43.617
tors. eta vs tors. theta energy: -68.755
Dist. restrs. and SS energy: 11.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -1025.787091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.787091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.669599 (E_RNA)
where:
Base-Base interactions energy: -742.757
where: short stacking energy: -297.835
Base-Backbone interact. energy: -0.263
local terms energy: -287.649737
where:
bonds (distance) C4'-P energy: -37.991
bonds (distance) P-C4' energy: -52.923
flat angles C4'-P-C4' energy: -69.700
flat angles P-C4'-P energy: -43.929
tors. eta vs tors. theta energy: -83.107
Dist. restrs. and SS energy: 4.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1314.693458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.693458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.839543 (E_RNA)
where:
Base-Base interactions energy: -939.236
where: short stacking energy: -377.865
Base-Backbone interact. energy: -2.685
local terms energy: -374.918573
where:
bonds (distance) C4'-P energy: -65.693
bonds (distance) P-C4' energy: -72.289
flat angles C4'-P-C4' energy: -74.240
flat angles P-C4'-P energy: -51.367
tors. eta vs tors. theta energy: -111.329
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1289.794558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.794558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.771306 (E_RNA)
where:
Base-Base interactions energy: -897.006
where: short stacking energy: -367.782
Base-Backbone interact. energy: -1.737
local terms energy: -393.027850
where:
bonds (distance) C4'-P energy: -63.745
bonds (distance) P-C4' energy: -75.645
flat angles C4'-P-C4' energy: -78.077
flat angles P-C4'-P energy: -60.110
tors. eta vs tors. theta energy: -115.451
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1253.342980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.342980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.835913 (E_RNA)
where:
Base-Base interactions energy: -885.883
where: short stacking energy: -360.984
Base-Backbone interact. energy: -0.877
local terms energy: -368.076148
where:
bonds (distance) C4'-P energy: -59.652
bonds (distance) P-C4' energy: -74.595
flat angles C4'-P-C4' energy: -75.513
flat angles P-C4'-P energy: -57.617
tors. eta vs tors. theta energy: -100.699
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1190.801720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.801720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.421483 (E_RNA)
where:
Base-Base interactions energy: -845.700
where: short stacking energy: -337.201
Base-Backbone interact. energy: -1.533
local terms energy: -347.188050
where:
bonds (distance) C4'-P energy: -72.091
bonds (distance) P-C4' energy: -65.468
flat angles C4'-P-C4' energy: -69.531
flat angles P-C4'-P energy: -44.131
tors. eta vs tors. theta energy: -95.966
Dist. restrs. and SS energy: 3.620 (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: 2
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -1189.408229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.408229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.677543 (E_RNA)
where:
Base-Base interactions energy: -835.648
where: short stacking energy: -339.857
Base-Backbone interact. energy: -0.184
local terms energy: -354.846061
where:
bonds (distance) C4'-P energy: -67.966
bonds (distance) P-C4' energy: -65.886
flat angles C4'-P-C4' energy: -71.850
flat angles P-C4'-P energy: -46.750
tors. eta vs tors. theta energy: -102.395
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -1144.302495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.302495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.603590 (E_RNA)
where:
Base-Base interactions energy: -816.221
where: short stacking energy: -322.036
Base-Backbone interact. energy: -0.860
local terms energy: -329.522480
where:
bonds (distance) C4'-P energy: -51.255
bonds (distance) P-C4' energy: -71.530
flat angles C4'-P-C4' energy: -70.674
flat angles P-C4'-P energy: -45.265
tors. eta vs tors. theta energy: -90.798
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -1101.989156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.989156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.001919 (E_RNA)
where:
Base-Base interactions energy: -779.108
where: short stacking energy: -316.767
Base-Backbone interact. energy: -1.293
local terms energy: -323.601433
where:
bonds (distance) C4'-P energy: -56.492
bonds (distance) P-C4' energy: -65.815
flat angles C4'-P-C4' energy: -65.783
flat angles P-C4'-P energy: -40.513
tors. eta vs tors. theta energy: -94.999
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -1116.907427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.907427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.119354 (E_RNA)
where:
Base-Base interactions energy: -816.827
where: short stacking energy: -341.144
Base-Backbone interact. energy: -0.431
local terms energy: -301.861369
where:
bonds (distance) C4'-P energy: -49.620
bonds (distance) P-C4' energy: -39.972
flat angles C4'-P-C4' energy: -57.442
flat angles P-C4'-P energy: -51.474
tors. eta vs tors. theta energy: -103.352
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -976.451703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.451703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.722174 (E_RNA)
where:
Base-Base interactions energy: -720.989
where: short stacking energy: -284.323
Base-Backbone interact. energy: 5.394
local terms energy: -264.398545
where:
bonds (distance) C4'-P energy: -31.885
bonds (distance) P-C4' energy: -45.605
flat angles C4'-P-C4' energy: -67.014
flat angles P-C4'-P energy: -43.665
tors. eta vs tors. theta energy: -76.230
Dist. restrs. and SS energy: 3.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -1024.526591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.526591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.149092 (E_RNA)
where:
Base-Base interactions energy: -722.290
where: short stacking energy: -291.663
Base-Backbone interact. energy: -2.428
local terms energy: -304.431588
where:
bonds (distance) C4'-P energy: -56.384
bonds (distance) P-C4' energy: -58.569
flat angles C4'-P-C4' energy: -66.992
flat angles P-C4'-P energy: -37.634
tors. eta vs tors. theta energy: -84.853
Dist. restrs. and SS energy: 4.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1307.347375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.347375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.140586 (E_RNA)
where:
Base-Base interactions energy: -929.731
where: short stacking energy: -367.129
Base-Backbone interact. energy: -0.774
local terms energy: -378.635537
where:
bonds (distance) C4'-P energy: -64.018
bonds (distance) P-C4' energy: -73.436
flat angles C4'-P-C4' energy: -79.728
flat angles P-C4'-P energy: -54.917
tors. eta vs tors. theta energy: -106.535
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1290.662264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.662264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.273258 (E_RNA)
where:
Base-Base interactions energy: -919.254
where: short stacking energy: -386.602
Base-Backbone interact. energy: -1.904
local terms energy: -372.114841
where:
bonds (distance) C4'-P energy: -67.785
bonds (distance) P-C4' energy: -58.412
flat angles C4'-P-C4' energy: -76.677
flat angles P-C4'-P energy: -54.450
tors. eta vs tors. theta energy: -114.791
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1254.337210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.337210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.055056 (E_RNA)
where:
Base-Base interactions energy: -895.117
where: short stacking energy: -361.443
Base-Backbone interact. energy: -0.374
local terms energy: -364.564167
where:
bonds (distance) C4'-P energy: -68.411
bonds (distance) P-C4' energy: -62.483
flat angles C4'-P-C4' energy: -77.043
flat angles P-C4'-P energy: -47.468
tors. eta vs tors. theta energy: -109.160
Dist. restrs. and SS energy: 5.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1166.476379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.476379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.739991 (E_RNA)
where:
Base-Base interactions energy: -835.716
where: short stacking energy: -327.255
Base-Backbone interact. energy: -0.882
local terms energy: -332.141591
where:
bonds (distance) C4'-P energy: -63.896
bonds (distance) P-C4' energy: -53.838
flat angles C4'-P-C4' energy: -72.017
flat angles P-C4'-P energy: -52.117
tors. eta vs tors. theta energy: -90.273
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -1193.343189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.343189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.050841 (E_RNA)
where:
Base-Base interactions energy: -868.437
where: short stacking energy: -355.194
Base-Backbone interact. energy: -1.682
local terms energy: -326.461143
where:
bonds (distance) C4'-P energy: -52.099
bonds (distance) P-C4' energy: -60.232
flat angles C4'-P-C4' energy: -69.597
flat angles P-C4'-P energy: -49.011
tors. eta vs tors. theta energy: -95.522
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -1138.963564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.963564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.865750 (E_RNA)
where:
Base-Base interactions energy: -815.350
where: short stacking energy: -328.431
Base-Backbone interact. energy: 0.545
local terms energy: -326.060422
where:
bonds (distance) C4'-P energy: -43.434
bonds (distance) P-C4' energy: -69.907
flat angles C4'-P-C4' energy: -68.209
flat angles P-C4'-P energy: -49.249
tors. eta vs tors. theta energy: -95.262
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -1162.466665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.466665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.673178 (E_RNA)
where:
Base-Base interactions energy: -820.292
where: short stacking energy: -345.735
Base-Backbone interact. energy: -1.991
local terms energy: -342.526375
where:
bonds (distance) C4'-P energy: -50.289
bonds (distance) P-C4' energy: -63.135
flat angles C4'-P-C4' energy: -76.425
flat angles P-C4'-P energy: -49.325
tors. eta vs tors. theta energy: -103.352
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -1077.213789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.213789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.945131 (E_RNA)
where:
Base-Base interactions energy: -775.715
where: short stacking energy: -307.669
Base-Backbone interact. energy: 0.033
local terms energy: -304.262586
where:
bonds (distance) C4'-P energy: -54.666
bonds (distance) P-C4' energy: -55.870
flat angles C4'-P-C4' energy: -67.612
flat angles P-C4'-P energy: -35.652
tors. eta vs tors. theta energy: -90.462
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -1060.258395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.258395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.040831 (E_RNA)
where:
Base-Base interactions energy: -763.891
where: short stacking energy: -298.832
Base-Backbone interact. energy: -0.002
local terms energy: -299.147695
where:
bonds (distance) C4'-P energy: -48.963
bonds (distance) P-C4' energy: -49.628
flat angles C4'-P-C4' energy: -77.640
flat angles P-C4'-P energy: -37.188
tors. eta vs tors. theta energy: -85.729
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: 10
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -968.967699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.967699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.735547 (E_RNA)
where:
Base-Base interactions energy: -700.638
where: short stacking energy: -277.879
Base-Backbone interact. energy: -0.653
local terms energy: -273.225514
where:
bonds (distance) C4'-P energy: -65.097
bonds (distance) P-C4' energy: -47.133
flat angles C4'-P-C4' energy: -58.565
flat angles P-C4'-P energy: -39.458
tors. eta vs tors. theta energy: -62.972
Dist. restrs. and SS energy: 3.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1320.216927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.216927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.722238 (E_RNA)
where:
Base-Base interactions energy: -933.787
where: short stacking energy: -390.147
Base-Backbone interact. energy: -2.838
local terms energy: -386.096589
where:
bonds (distance) C4'-P energy: -70.598
bonds (distance) P-C4' energy: -71.281
flat angles C4'-P-C4' energy: -76.475
flat angles P-C4'-P energy: -59.592
tors. eta vs tors. theta energy: -108.150
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: 2, replica: 1
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1287.637003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.637003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.229164 (E_RNA)
where:
Base-Base interactions energy: -925.880
where: short stacking energy: -370.081
Base-Backbone interact. energy: 0.589
local terms energy: -363.938331
where:
bonds (distance) C4'-P energy: -64.631
bonds (distance) P-C4' energy: -69.607
flat angles C4'-P-C4' energy: -69.742
flat angles P-C4'-P energy: -47.918
tors. eta vs tors. theta energy: -112.041
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1261.702579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.702579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.636720 (E_RNA)
where:
Base-Base interactions energy: -889.426
where: short stacking energy: -373.600
Base-Backbone interact. energy: -1.042
local terms energy: -373.169281
where:
bonds (distance) C4'-P energy: -70.387
bonds (distance) P-C4' energy: -62.560
flat angles C4'-P-C4' energy: -79.690
flat angles P-C4'-P energy: -53.225
tors. eta vs tors. theta energy: -107.306
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1171.235182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.235182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.407830 (E_RNA)
where:
Base-Base interactions energy: -824.279
where: short stacking energy: -338.697
Base-Backbone interact. energy: -1.047
local terms energy: -347.222791
where:
bonds (distance) C4'-P energy: -69.193
bonds (distance) P-C4' energy: -64.686
flat angles C4'-P-C4' energy: -74.340
flat angles P-C4'-P energy: -44.604
tors. eta vs tors. theta energy: -94.400
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -1202.218173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.218173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.698184 (E_RNA)
where:
Base-Base interactions energy: -844.141
where: short stacking energy: -366.481
Base-Backbone interact. energy: 0.713
local terms energy: -360.270382
where:
bonds (distance) C4'-P energy: -65.429
bonds (distance) P-C4' energy: -68.945
flat angles C4'-P-C4' energy: -67.058
flat angles P-C4'-P energy: -51.728
tors. eta vs tors. theta energy: -107.111
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -1163.870544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.870544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.868676 (E_RNA)
where:
Base-Base interactions energy: -829.952
where: short stacking energy: -349.981
Base-Backbone interact. energy: -0.551
local terms energy: -335.365934
where:
bonds (distance) C4'-P energy: -62.958
bonds (distance) P-C4' energy: -63.097
flat angles C4'-P-C4' energy: -65.532
flat angles P-C4'-P energy: -45.636
tors. eta vs tors. theta energy: -98.144
Dist. restrs. and SS energy: 1.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -1113.871834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.871834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.388545 (E_RNA)
where:
Base-Base interactions energy: -805.780
where: short stacking energy: -322.230
Base-Backbone interact. energy: 1.133
local terms energy: -311.741472
where:
bonds (distance) C4'-P energy: -56.941
bonds (distance) P-C4' energy: -60.076
flat angles C4'-P-C4' energy: -66.918
flat angles P-C4'-P energy: -47.738
tors. eta vs tors. theta energy: -80.068
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: 8, replica: 6
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -1110.348493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.348493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.356522 (E_RNA)
where:
Base-Base interactions energy: -811.112
where: short stacking energy: -322.153
Base-Backbone interact. energy: -1.082
local terms energy: -300.162343
where:
bonds (distance) C4'-P energy: -41.802
bonds (distance) P-C4' energy: -50.108
flat angles C4'-P-C4' energy: -66.528
flat angles P-C4'-P energy: -48.649
tors. eta vs tors. theta energy: -93.076
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -1056.393645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.393645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.496081 (E_RNA)
where:
Base-Base interactions energy: -752.242
where: short stacking energy: -307.508
Base-Backbone interact. energy: -1.895
local terms energy: -305.359073
where:
bonds (distance) C4'-P energy: -64.767
bonds (distance) P-C4' energy: -53.088
flat angles C4'-P-C4' energy: -60.633
flat angles P-C4'-P energy: -40.930
tors. eta vs tors. theta energy: -85.941
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -965.986628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.986628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.136852 (E_RNA)
where:
Base-Base interactions energy: -709.148
where: short stacking energy: -273.503
Base-Backbone interact. energy: 3.461
local terms energy: -267.450398
where:
bonds (distance) C4'-P energy: -53.226
bonds (distance) P-C4' energy: -45.814
flat angles C4'-P-C4' energy: -66.843
flat angles P-C4'-P energy: -34.811
tors. eta vs tors. theta energy: -66.757
Dist. restrs. and SS energy: 7.150 (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: 3
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1333.971753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.971753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.228919 (E_RNA)
where:
Base-Base interactions energy: -941.890
where: short stacking energy: -375.988
Base-Backbone interact. energy: -4.510
local terms energy: -389.828458
where:
bonds (distance) C4'-P energy: -64.407
bonds (distance) P-C4' energy: -73.054
flat angles C4'-P-C4' energy: -81.179
flat angles P-C4'-P energy: -56.451
tors. eta vs tors. theta energy: -114.737
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1281.784846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.784846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.174580 (E_RNA)
where:
Base-Base interactions energy: -912.897
where: short stacking energy: -384.653
Base-Backbone interact. energy: -2.021
local terms energy: -368.256600
where:
bonds (distance) C4'-P energy: -64.995
bonds (distance) P-C4' energy: -68.329
flat angles C4'-P-C4' energy: -72.604
flat angles P-C4'-P energy: -50.731
tors. eta vs tors. theta energy: -111.598
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -1272.573422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.573422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.975327 (E_RNA)
where:
Base-Base interactions energy: -909.022
where: short stacking energy: -371.321
Base-Backbone interact. energy: -2.466
local terms energy: -362.487964
where:
bonds (distance) C4'-P energy: -57.942
bonds (distance) P-C4' energy: -66.610
flat angles C4'-P-C4' energy: -75.078
flat angles P-C4'-P energy: -58.117
tors. eta vs tors. theta energy: -104.742
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1196.289415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.289415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.045658 (E_RNA)
where:
Base-Base interactions energy: -855.038
where: short stacking energy: -347.484
Base-Backbone interact. energy: -0.415
local terms energy: -343.593079
where:
bonds (distance) C4'-P energy: -66.405
bonds (distance) P-C4' energy: -61.476
flat angles C4'-P-C4' energy: -70.909
flat angles P-C4'-P energy: -52.035
tors. eta vs tors. theta energy: -92.768
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: 5, replica: 4
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -1158.372317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.372317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.599899 (E_RNA)
where:
Base-Base interactions energy: -823.943
where: short stacking energy: -341.174
Base-Backbone interact. energy: -1.005
local terms energy: -334.652355
where:
bonds (distance) C4'-P energy: -57.157
bonds (distance) P-C4' energy: -59.747
flat angles C4'-P-C4' energy: -67.870
flat angles P-C4'-P energy: -55.108
tors. eta vs tors. theta energy: -94.770
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -1167.576608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.576608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.614655 (E_RNA)
where:
Base-Base interactions energy: -819.581
where: short stacking energy: -349.006
Base-Backbone interact. energy: -1.909
local terms energy: -352.124630
where:
bonds (distance) C4'-P energy: -60.452
bonds (distance) P-C4' energy: -72.852
flat angles C4'-P-C4' energy: -72.528
flat angles P-C4'-P energy: -44.232
tors. eta vs tors. theta energy: -102.061
Dist. restrs. and SS energy: 6.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -1137.918887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.918887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.407823 (E_RNA)
where:
Base-Base interactions energy: -808.692
where: short stacking energy: -322.392
Base-Backbone interact. energy: 2.985
local terms energy: -334.700411
where:
bonds (distance) C4'-P energy: -49.010
bonds (distance) P-C4' energy: -64.328
flat angles C4'-P-C4' energy: -72.127
flat angles P-C4'-P energy: -58.180
tors. eta vs tors. theta energy: -91.056
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: 8, replica: 9
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -1109.152403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.152403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.368509 (E_RNA)
where:
Base-Base interactions energy: -793.633
where: short stacking energy: -321.200
Base-Backbone interact. energy: -1.308
local terms energy: -316.427440
where:
bonds (distance) C4'-P energy: -48.513
bonds (distance) P-C4' energy: -52.783
flat angles C4'-P-C4' energy: -72.948
flat angles P-C4'-P energy: -45.489
tors. eta vs tors. theta energy: -96.694
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -1006.764842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.764842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.091653 (E_RNA)
where:
Base-Base interactions energy: -695.618
where: short stacking energy: -259.143
Base-Backbone interact. energy: 0.385
local terms energy: -315.859257
where:
bonds (distance) C4'-P energy: -64.743
bonds (distance) P-C4' energy: -64.461
flat angles C4'-P-C4' energy: -65.370
flat angles P-C4'-P energy: -49.859
tors. eta vs tors. theta energy: -71.426
Dist. restrs. and SS energy: 4.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -1046.717403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.717403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.613154 (E_RNA)
where:
Base-Base interactions energy: -762.286
where: short stacking energy: -293.178
Base-Backbone interact. energy: -1.700
local terms energy: -285.627367
where:
bonds (distance) C4'-P energy: -42.569
bonds (distance) P-C4' energy: -52.160
flat angles C4'-P-C4' energy: -63.928
flat angles P-C4'-P energy: -34.685
tors. eta vs tors. theta energy: -92.285
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: 1, replica: 3
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1317.013711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.013711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.154914 (E_RNA)
where:
Base-Base interactions energy: -932.031
where: short stacking energy: -378.869
Base-Backbone interact. energy: -0.637
local terms energy: -386.486942
where:
bonds (distance) C4'-P energy: -76.929
bonds (distance) P-C4' energy: -68.424
flat angles C4'-P-C4' energy: -81.618
flat angles P-C4'-P energy: -51.239
tors. eta vs tors. theta energy: -108.277
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1272.235023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.235023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.979617 (E_RNA)
where:
Base-Base interactions energy: -898.592
where: short stacking energy: -368.493
Base-Backbone interact. energy: -1.362
local terms energy: -374.025126
where:
bonds (distance) C4'-P energy: -52.836
bonds (distance) P-C4' energy: -72.361
flat angles C4'-P-C4' energy: -78.802
flat angles P-C4'-P energy: -59.377
tors. eta vs tors. theta energy: -110.650
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -1253.665231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.665231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.805429 (E_RNA)
where:
Base-Base interactions energy: -895.827
where: short stacking energy: -360.733
Base-Backbone interact. energy: 2.432
local terms energy: -362.410785
where:
bonds (distance) C4'-P energy: -54.969
bonds (distance) P-C4' energy: -67.315
flat angles C4'-P-C4' energy: -78.308
flat angles P-C4'-P energy: -55.538
tors. eta vs tors. theta energy: -106.280
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1188.802833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.802833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.840363 (E_RNA)
where:
Base-Base interactions energy: -858.910
where: short stacking energy: -352.268
Base-Backbone interact. energy: -1.332
local terms energy: -330.598261
where:
bonds (distance) C4'-P energy: -62.323
bonds (distance) P-C4' energy: -66.056
flat angles C4'-P-C4' energy: -65.044
flat angles P-C4'-P energy: -38.078
tors. eta vs tors. theta energy: -99.097
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: 5, replica: 4
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1172.355210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.355210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.550273 (E_RNA)
where:
Base-Base interactions energy: -824.788
where: short stacking energy: -330.337
Base-Backbone interact. energy: -1.421
local terms energy: -347.340883
where:
bonds (distance) C4'-P energy: -51.209
bonds (distance) P-C4' energy: -72.305
flat angles C4'-P-C4' energy: -74.242
flat angles P-C4'-P energy: -53.703
tors. eta vs tors. theta energy: -95.883
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -1168.833314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.833314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.664934 (E_RNA)
where:
Base-Base interactions energy: -837.112
where: short stacking energy: -341.166
Base-Backbone interact. energy: -1.589
local terms energy: -332.036623
where:
bonds (distance) C4'-P energy: -52.929
bonds (distance) P-C4' energy: -62.503
flat angles C4'-P-C4' energy: -66.100
flat angles P-C4'-P energy: -47.021
tors. eta vs tors. theta energy: -103.484
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -1114.072588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.072588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.835241 (E_RNA)
where:
Base-Base interactions energy: -787.972
where: short stacking energy: -323.603
Base-Backbone interact. energy: -1.141
local terms energy: -326.722767
where:
bonds (distance) C4'-P energy: -49.237
bonds (distance) P-C4' energy: -68.174
flat angles C4'-P-C4' energy: -66.331
flat angles P-C4'-P energy: -48.992
tors. eta vs tors. theta energy: -93.989
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: 8, replica: 9
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -1085.218819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.218819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.808423 (E_RNA)
where:
Base-Base interactions energy: -770.870
where: short stacking energy: -311.333
Base-Backbone interact. energy: 0.560
local terms energy: -324.301782
where:
bonds (distance) C4'-P energy: -54.515
bonds (distance) P-C4' energy: -60.358
flat angles C4'-P-C4' energy: -72.434
flat angles P-C4'-P energy: -45.889
tors. eta vs tors. theta energy: -91.106
Dist. restrs. and SS energy: 6.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -998.705193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.705193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.630907 (E_RNA)
where:
Base-Base interactions energy: -716.529
where: short stacking energy: -267.916
Base-Backbone interact. energy: -1.417
local terms energy: -284.684837
where:
bonds (distance) C4'-P energy: -56.421
bonds (distance) P-C4' energy: -54.380
flat angles C4'-P-C4' energy: -64.582
flat angles P-C4'-P energy: -37.411
tors. eta vs tors. theta energy: -71.891
Dist. restrs. and SS energy: 3.926 (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: 8
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -1053.951142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.951142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.239073 (E_RNA)
where:
Base-Base interactions energy: -762.771
where: short stacking energy: -316.335
Base-Backbone interact. energy: -0.383
local terms energy: -294.084457
where:
bonds (distance) C4'-P energy: -46.036
bonds (distance) P-C4' energy: -52.360
flat angles C4'-P-C4' energy: -67.661
flat angles P-C4'-P energy: -35.008
tors. eta vs tors. theta energy: -93.019
Dist. restrs. and SS energy: 3.288 (S_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: 350
Temperature: 0.900000
Total energy: -1322.582217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.582217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.417427 (E_RNA)
where:
Base-Base interactions energy: -941.979
where: short stacking energy: -383.967
Base-Backbone interact. energy: -0.930
local terms energy: -382.508170
where:
bonds (distance) C4'-P energy: -69.371
bonds (distance) P-C4' energy: -73.731
flat angles C4'-P-C4' energy: -79.775
flat angles P-C4'-P energy: -56.145
tors. eta vs tors. theta energy: -103.486
Dist. restrs. and SS energy: 2.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1298.198108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.198108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.573247 (E_RNA)
where:
Base-Base interactions energy: -917.035
where: short stacking energy: -377.941
Base-Backbone interact. energy: -0.498
local terms energy: -383.039991
where:
bonds (distance) C4'-P energy: -65.095
bonds (distance) P-C4' energy: -70.436
flat angles C4'-P-C4' energy: -83.555
flat angles P-C4'-P energy: -48.451
tors. eta vs tors. theta energy: -115.504
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: 3, replica: 1
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1261.995895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.995895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.787473 (E_RNA)
where:
Base-Base interactions energy: -902.691
where: short stacking energy: -374.178
Base-Backbone interact. energy: -0.829
local terms energy: -361.267046
where:
bonds (distance) C4'-P energy: -59.842
bonds (distance) P-C4' energy: -63.006
flat angles C4'-P-C4' energy: -70.746
flat angles P-C4'-P energy: -56.216
tors. eta vs tors. theta energy: -111.457
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1187.948173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.948173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.745513 (E_RNA)
where:
Base-Base interactions energy: -831.181
where: short stacking energy: -356.832
Base-Backbone interact. energy: -0.633
local terms energy: -357.931403
where:
bonds (distance) C4'-P energy: -68.989
bonds (distance) P-C4' energy: -62.443
flat angles C4'-P-C4' energy: -75.415
flat angles P-C4'-P energy: -52.735
tors. eta vs tors. theta energy: -98.349
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: 5, replica: 2
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1201.721195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.721195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.429171 (E_RNA)
where:
Base-Base interactions energy: -840.409
where: short stacking energy: -359.223
Base-Backbone interact. energy: -1.692
local terms energy: -362.146933
where:
bonds (distance) C4'-P energy: -63.357
bonds (distance) P-C4' energy: -69.035
flat angles C4'-P-C4' energy: -79.057
flat angles P-C4'-P energy: -42.364
tors. eta vs tors. theta energy: -108.335
Dist. restrs. and SS energy: 1.708 (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: 4
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -1124.472193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.472193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.630062 (E_RNA)
where:
Base-Base interactions energy: -815.598
where: short stacking energy: -340.880
Base-Backbone interact. energy: -1.323
local terms energy: -308.708312
where:
bonds (distance) C4'-P energy: -51.921
bonds (distance) P-C4' energy: -48.802
flat angles C4'-P-C4' energy: -68.220
flat angles P-C4'-P energy: -48.488
tors. eta vs tors. theta energy: -91.277
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -1100.447600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.447600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.396775 (E_RNA)
where:
Base-Base interactions energy: -786.569
where: short stacking energy: -323.375
Base-Backbone interact. energy: -2.245
local terms energy: -313.583092
where:
bonds (distance) C4'-P energy: -41.978
bonds (distance) P-C4' energy: -62.583
flat angles C4'-P-C4' energy: -81.337
flat angles P-C4'-P energy: -38.950
tors. eta vs tors. theta energy: -88.735
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: 8, replica: 9
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -1082.503054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.503054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.260931 (E_RNA)
where:
Base-Base interactions energy: -769.847
where: short stacking energy: -307.650
Base-Backbone interact. energy: -0.232
local terms energy: -315.181643
where:
bonds (distance) C4'-P energy: -47.997
bonds (distance) P-C4' energy: -57.638
flat angles C4'-P-C4' energy: -68.567
flat angles P-C4'-P energy: -51.808
tors. eta vs tors. theta energy: -89.172
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -1056.613773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.613773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.580271 (E_RNA)
where:
Base-Base interactions energy: -755.012
where: short stacking energy: -304.184
Base-Backbone interact. energy: -0.216
local terms energy: -304.351810
where:
bonds (distance) C4'-P energy: -51.843
bonds (distance) P-C4' energy: -64.218
flat angles C4'-P-C4' energy: -58.243
flat angles P-C4'-P energy: -41.412
tors. eta vs tors. theta energy: -88.635
Dist. restrs. and SS energy: 2.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -1029.667126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.667126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.813330 (E_RNA)
where:
Base-Base interactions energy: -749.254
where: short stacking energy: -312.459
Base-Backbone interact. energy: 1.813
local terms energy: -286.372847
where:
bonds (distance) C4'-P energy: -38.561
bonds (distance) P-C4' energy: -62.642
flat angles C4'-P-C4' energy: -61.945
flat angles P-C4'-P energy: -32.636
tors. eta vs tors. theta energy: -90.589
Dist. restrs. and SS energy: 4.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1313.550084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.550084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.319962 (E_RNA)
where:
Base-Base interactions energy: -951.643
where: short stacking energy: -379.371
Base-Backbone interact. energy: -2.021
local terms energy: -361.656104
where:
bonds (distance) C4'-P energy: -63.642
bonds (distance) P-C4' energy: -61.534
flat angles C4'-P-C4' energy: -77.087
flat angles P-C4'-P energy: -51.458
tors. eta vs tors. theta energy: -107.935
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1264.591813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.591813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.761769 (E_RNA)
where:
Base-Base interactions energy: -899.966
where: short stacking energy: -376.516
Base-Backbone interact. energy: 1.625
local terms energy: -368.420403
where:
bonds (distance) C4'-P energy: -68.989
bonds (distance) P-C4' energy: -67.824
flat angles C4'-P-C4' energy: -73.308
flat angles P-C4'-P energy: -51.468
tors. eta vs tors. theta energy: -106.831
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: 3, replica: 7
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1266.194822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.194822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.432879 (E_RNA)
where:
Base-Base interactions energy: -909.212
where: short stacking energy: -387.551
Base-Backbone interact. energy: -0.956
local terms energy: -358.264940
where:
bonds (distance) C4'-P energy: -60.197
bonds (distance) P-C4' energy: -57.472
flat angles C4'-P-C4' energy: -74.406
flat angles P-C4'-P energy: -56.657
tors. eta vs tors. theta energy: -109.534
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -1217.499904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.499904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.002316 (E_RNA)
where:
Base-Base interactions energy: -872.292
where: short stacking energy: -364.258
Base-Backbone interact. energy: -0.668
local terms energy: -346.559798
where:
bonds (distance) C4'-P energy: -59.348
bonds (distance) P-C4' energy: -55.032
flat angles C4'-P-C4' energy: -78.627
flat angles P-C4'-P energy: -46.868
tors. eta vs tors. theta energy: -106.685
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -1177.652564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.652564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.992421 (E_RNA)
where:
Base-Base interactions energy: -841.143
where: short stacking energy: -344.299
Base-Backbone interact. energy: -0.170
local terms energy: -338.679918
where:
bonds (distance) C4'-P energy: -61.471
bonds (distance) P-C4' energy: -65.836
flat angles C4'-P-C4' energy: -71.684
flat angles P-C4'-P energy: -49.169
tors. eta vs tors. theta energy: -90.520
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: 6, replica: 4
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -1163.419270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.419270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.719330 (E_RNA)
where:
Base-Base interactions energy: -831.597
where: short stacking energy: -339.210
Base-Backbone interact. energy: -1.020
local terms energy: -333.102915
where:
bonds (distance) C4'-P energy: -61.226
bonds (distance) P-C4' energy: -59.871
flat angles C4'-P-C4' energy: -71.550
flat angles P-C4'-P energy: -42.060
tors. eta vs tors. theta energy: -98.395
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -1129.237185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.237185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.764682 (E_RNA)
where:
Base-Base interactions energy: -819.480
where: short stacking energy: -338.263
Base-Backbone interact. energy: -0.672
local terms energy: -311.612823
where:
bonds (distance) C4'-P energy: -47.136
bonds (distance) P-C4' energy: -61.746
flat angles C4'-P-C4' energy: -68.525
flat angles P-C4'-P energy: -47.491
tors. eta vs tors. theta energy: -86.715
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -1066.185459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.185459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.717982 (E_RNA)
where:
Base-Base interactions energy: -770.949
where: short stacking energy: -290.667
Base-Backbone interact. energy: 0.291
local terms energy: -298.060170
where:
bonds (distance) C4'-P energy: -44.356
bonds (distance) P-C4' energy: -55.559
flat angles C4'-P-C4' energy: -75.265
flat angles P-C4'-P energy: -36.046
tors. eta vs tors. theta energy: -86.834
Dist. restrs. and SS energy: 2.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -1059.125734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.125734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.737754 (E_RNA)
where:
Base-Base interactions energy: -750.562
where: short stacking energy: -311.634
Base-Backbone interact. energy: -0.784
local terms energy: -311.391847
where:
bonds (distance) C4'-P energy: -59.218
bonds (distance) P-C4' energy: -54.330
flat angles C4'-P-C4' energy: -66.745
flat angles P-C4'-P energy: -40.898
tors. eta vs tors. theta energy: -90.202
Dist. restrs. and SS energy: 3.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -982.373186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.373186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.033735 (E_RNA)
where:
Base-Base interactions energy: -697.114
where: short stacking energy: -271.253
Base-Backbone interact. energy: 2.756
local terms energy: -292.675785
where:
bonds (distance) C4'-P energy: -58.728
bonds (distance) P-C4' energy: -61.463
flat angles C4'-P-C4' energy: -57.451
flat angles P-C4'-P energy: -46.239
tors. eta vs tors. theta energy: -68.796
Dist. restrs. and SS energy: 4.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1329.109380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.109380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.331094 (E_RNA)
where:
Base-Base interactions energy: -956.761
where: short stacking energy: -385.549
Base-Backbone interact. energy: -2.180
local terms energy: -372.389553
where:
bonds (distance) C4'-P energy: -66.459
bonds (distance) P-C4' energy: -65.086
flat angles C4'-P-C4' energy: -76.212
flat angles P-C4'-P energy: -54.954
tors. eta vs tors. theta energy: -109.678
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1272.685835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.685835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.061570 (E_RNA)
where:
Base-Base interactions energy: -894.491
where: short stacking energy: -358.833
Base-Backbone interact. energy: -0.731
local terms energy: -378.840314
where:
bonds (distance) C4'-P energy: -66.154
bonds (distance) P-C4' energy: -74.299
flat angles C4'-P-C4' energy: -78.829
flat angles P-C4'-P energy: -56.628
tors. eta vs tors. theta energy: -102.930
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: 3, replica: 7
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1280.981578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.981578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.832724 (E_RNA)
where:
Base-Base interactions energy: -902.347
where: short stacking energy: -382.285
Base-Backbone interact. energy: -0.194
local terms energy: -381.292230
where:
bonds (distance) C4'-P energy: -67.127
bonds (distance) P-C4' energy: -62.935
flat angles C4'-P-C4' energy: -73.740
flat angles P-C4'-P energy: -57.845
tors. eta vs tors. theta energy: -119.645
Dist. restrs. and SS energy: 2.851 (S_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: 352
Temperature: 1.050000
Total energy: -1217.914312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.914312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.938809 (E_RNA)
where:
Base-Base interactions energy: -850.279
where: short stacking energy: -364.517
Base-Backbone interact. energy: -0.786
local terms energy: -375.425618
where:
bonds (distance) C4'-P energy: -72.960
bonds (distance) P-C4' energy: -68.422
flat angles C4'-P-C4' energy: -70.421
flat angles P-C4'-P energy: -53.593
tors. eta vs tors. theta energy: -110.029
Dist. restrs. and SS energy: 3.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.551 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1148.382604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.382604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.780396 (E_RNA)
where:
Base-Base interactions energy: -832.035
where: short stacking energy: -336.143
Base-Backbone interact. energy: 0.851
local terms energy: -319.595863
where:
bonds (distance) C4'-P energy: -59.153
bonds (distance) P-C4' energy: -62.590
flat angles C4'-P-C4' energy: -72.677
flat angles P-C4'-P energy: -39.015
tors. eta vs tors. theta energy: -86.161
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -1138.167472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.167472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.800763 (E_RNA)
where:
Base-Base interactions energy: -816.403
where: short stacking energy: -350.884
Base-Backbone interact. energy: -0.312
local terms energy: -325.086392
where:
bonds (distance) C4'-P energy: -53.813
bonds (distance) P-C4' energy: -50.992
flat angles C4'-P-C4' energy: -76.624
flat angles P-C4'-P energy: -43.828
tors. eta vs tors. theta energy: -99.829
Dist. restrs. and SS energy: 3.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -1124.768082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.768082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.248964 (E_RNA)
where:
Base-Base interactions energy: -799.753
where: short stacking energy: -331.400
Base-Backbone interact. energy: 0.675
local terms energy: -328.171298
where:
bonds (distance) C4'-P energy: -50.089
bonds (distance) P-C4' energy: -57.933
flat angles C4'-P-C4' energy: -73.733
flat angles P-C4'-P energy: -50.284
tors. eta vs tors. theta energy: -96.134
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -1088.030935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.030935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.224830 (E_RNA)
where:
Base-Base interactions energy: -777.455
where: short stacking energy: -304.414
Base-Backbone interact. energy: -1.927
local terms energy: -310.842580
where:
bonds (distance) C4'-P energy: -43.106
bonds (distance) P-C4' energy: -66.828
flat angles C4'-P-C4' energy: -63.986
flat angles P-C4'-P energy: -44.246
tors. eta vs tors. theta energy: -92.677
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: 9, replica: 9
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -1069.439590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.439590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.691415 (E_RNA)
where:
Base-Base interactions energy: -764.540
where: short stacking energy: -308.352
Base-Backbone interact. energy: -0.104
local terms energy: -307.047326
where:
bonds (distance) C4'-P energy: -49.265
bonds (distance) P-C4' energy: -61.889
flat angles C4'-P-C4' energy: -70.601
flat angles P-C4'-P energy: -42.776
tors. eta vs tors. theta energy: -82.517
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -972.557143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.557143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.751008 (E_RNA)
where:
Base-Base interactions energy: -683.928
where: short stacking energy: -276.631
Base-Backbone interact. energy: 3.867
local terms energy: -297.689787
where:
bonds (distance) C4'-P energy: -59.686
bonds (distance) P-C4' energy: -61.257
flat angles C4'-P-C4' energy: -61.540
flat angles P-C4'-P energy: -34.813
tors. eta vs tors. theta energy: -80.394
Dist. restrs. and SS energy: 5.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1326.752732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.752732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.764008 (E_RNA)
where:
Base-Base interactions energy: -955.002
where: short stacking energy: -381.450
Base-Backbone interact. energy: -3.348
local terms energy: -370.414817
where:
bonds (distance) C4'-P energy: -74.225
bonds (distance) P-C4' energy: -59.229
flat angles C4'-P-C4' energy: -77.752
flat angles P-C4'-P energy: -52.188
tors. eta vs tors. theta energy: -107.021
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: 7
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1299.680525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.680525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.180047 (E_RNA)
where:
Base-Base interactions energy: -928.709
where: short stacking energy: -392.193
Base-Backbone interact. energy: -2.037
local terms energy: -371.434487
where:
bonds (distance) C4'-P energy: -57.657
bonds (distance) P-C4' energy: -70.807
flat angles C4'-P-C4' energy: -78.133
flat angles P-C4'-P energy: -49.460
tors. eta vs tors. theta energy: -115.378
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1268.666630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.666630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.594694 (E_RNA)
where:
Base-Base interactions energy: -906.097
where: short stacking energy: -381.160
Base-Backbone interact. energy: 1.038
local terms energy: -364.535788
where:
bonds (distance) C4'-P energy: -63.551
bonds (distance) P-C4' energy: -66.878
flat angles C4'-P-C4' energy: -75.704
flat angles P-C4'-P energy: -54.951
tors. eta vs tors. theta energy: -103.452
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: 4, replica: 2
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -1190.803204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.803204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.375314 (E_RNA)
where:
Base-Base interactions energy: -830.053
where: short stacking energy: -345.671
Base-Backbone interact. energy: -1.814
local terms energy: -360.508411
where:
bonds (distance) C4'-P energy: -57.003
bonds (distance) P-C4' energy: -66.416
flat angles C4'-P-C4' energy: -78.285
flat angles P-C4'-P energy: -55.314
tors. eta vs tors. theta energy: -103.491
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -1178.028994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.028994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.175129 (E_RNA)
where:
Base-Base interactions energy: -838.437
where: short stacking energy: -340.573
Base-Backbone interact. energy: 0.339
local terms energy: -343.076983
where:
bonds (distance) C4'-P energy: -60.100
bonds (distance) P-C4' energy: -68.517
flat angles C4'-P-C4' energy: -72.316
flat angles P-C4'-P energy: -45.275
tors. eta vs tors. theta energy: -96.868
Dist. restrs. and SS energy: 3.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -1168.222081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.222081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.623252 (E_RNA)
where:
Base-Base interactions energy: -831.745
where: short stacking energy: -342.154
Base-Backbone interact. energy: -1.280
local terms energy: -337.684315
where:
bonds (distance) C4'-P energy: -53.734
bonds (distance) P-C4' energy: -55.208
flat angles C4'-P-C4' energy: -77.688
flat angles P-C4'-P energy: -47.961
tors. eta vs tors. theta energy: -103.092
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -1112.179073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.179073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.217413 (E_RNA)
where:
Base-Base interactions energy: -790.039
where: short stacking energy: -314.772
Base-Backbone interact. energy: -2.212
local terms energy: -322.022197
where:
bonds (distance) C4'-P energy: -60.416
bonds (distance) P-C4' energy: -59.890
flat angles C4'-P-C4' energy: -62.635
flat angles P-C4'-P energy: -47.104
tors. eta vs tors. theta energy: -91.978
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -1110.160320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.160320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.915212 (E_RNA)
where:
Base-Base interactions energy: -776.834
where: short stacking energy: -318.500
Base-Backbone interact. energy: 0.649
local terms energy: -335.730131
where:
bonds (distance) C4'-P energy: -66.771
bonds (distance) P-C4' energy: -62.631
flat angles C4'-P-C4' energy: -65.044
flat angles P-C4'-P energy: -50.835
tors. eta vs tors. theta energy: -90.449
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: 9, replica: 9
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -1049.837529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.837529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.764932 (E_RNA)
where:
Base-Base interactions energy: -758.706
where: short stacking energy: -314.648
Base-Backbone interact. energy: -1.598
local terms energy: -292.461063
where:
bonds (distance) C4'-P energy: -53.264
bonds (distance) P-C4' energy: -49.833
flat angles C4'-P-C4' energy: -65.184
flat angles P-C4'-P energy: -39.306
tors. eta vs tors. theta energy: -84.875
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -984.957580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.957580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.298782 (E_RNA)
where:
Base-Base interactions energy: -703.598
where: short stacking energy: -276.332
Base-Backbone interact. energy: 1.356
local terms energy: -286.056970
where:
bonds (distance) C4'-P energy: -49.287
bonds (distance) P-C4' energy: -64.312
flat angles C4'-P-C4' energy: -61.321
flat angles P-C4'-P energy: -35.287
tors. eta vs tors. theta energy: -75.850
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: 1, replica: 3
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1315.432476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.432476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.938895 (E_RNA)
where:
Base-Base interactions energy: -950.980
where: short stacking energy: -382.749
Base-Backbone interact. energy: -0.921
local terms energy: -365.037642
where:
bonds (distance) C4'-P energy: -63.625
bonds (distance) P-C4' energy: -64.892
flat angles C4'-P-C4' energy: -76.054
flat angles P-C4'-P energy: -55.145
tors. eta vs tors. theta energy: -105.323
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1316.648090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.648090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.493245 (E_RNA)
where:
Base-Base interactions energy: -941.367
where: short stacking energy: -393.223
Base-Backbone interact. energy: -2.130
local terms energy: -374.995502
where:
bonds (distance) C4'-P energy: -70.910
bonds (distance) P-C4' energy: -67.440
flat angles C4'-P-C4' energy: -73.981
flat angles P-C4'-P energy: -48.935
tors. eta vs tors. theta energy: -113.730
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1228.446908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.446908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.565505 (E_RNA)
where:
Base-Base interactions energy: -860.424
where: short stacking energy: -354.778
Base-Backbone interact. energy: -2.108
local terms energy: -369.034335
where:
bonds (distance) C4'-P energy: -67.417
bonds (distance) P-C4' energy: -69.370
flat angles C4'-P-C4' energy: -72.106
flat angles P-C4'-P energy: -53.717
tors. eta vs tors. theta energy: -106.424
Dist. restrs. and SS energy: 3.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1230.443674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.443674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.819114 (E_RNA)
where:
Base-Base interactions energy: -869.781
where: short stacking energy: -353.423
Base-Backbone interact. energy: 0.127
local terms energy: -364.165286
where:
bonds (distance) C4'-P energy: -61.624
bonds (distance) P-C4' energy: -67.750
flat angles C4'-P-C4' energy: -74.196
flat angles P-C4'-P energy: -53.661
tors. eta vs tors. theta energy: -106.934
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: 5, replica: 6
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -1182.701660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.701660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.772859 (E_RNA)
where:
Base-Base interactions energy: -825.368
where: short stacking energy: -336.469
Base-Backbone interact. energy: -0.630
local terms energy: -359.774473
where:
bonds (distance) C4'-P energy: -68.763
bonds (distance) P-C4' energy: -56.997
flat angles C4'-P-C4' energy: -80.039
flat angles P-C4'-P energy: -51.682
tors. eta vs tors. theta energy: -102.294
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: 6, replica: 5
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -1120.021131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.021131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.121061 (E_RNA)
where:
Base-Base interactions energy: -796.127
where: short stacking energy: -323.248
Base-Backbone interact. energy: -0.975
local terms energy: -326.019372
where:
bonds (distance) C4'-P energy: -46.059
bonds (distance) P-C4' energy: -71.259
flat angles C4'-P-C4' energy: -73.706
flat angles P-C4'-P energy: -46.645
tors. eta vs tors. theta energy: -88.351
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -1099.713382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.713382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.220637 (E_RNA)
where:
Base-Base interactions energy: -797.009
where: short stacking energy: -323.961
Base-Backbone interact. energy: -1.061
local terms energy: -305.151476
where:
bonds (distance) C4'-P energy: -58.319
bonds (distance) P-C4' energy: -48.801
flat angles C4'-P-C4' energy: -69.200
flat angles P-C4'-P energy: -35.381
tors. eta vs tors. theta energy: -93.451
Dist. restrs. and SS energy: 3.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -1081.639706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.639706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.182129 (E_RNA)
where:
Base-Base interactions energy: -777.678
where: short stacking energy: -316.391
Base-Backbone interact. energy: -0.408
local terms energy: -305.096116
where:
bonds (distance) C4'-P energy: -45.005
bonds (distance) P-C4' energy: -53.354
flat angles C4'-P-C4' energy: -73.125
flat angles P-C4'-P energy: -36.819
tors. eta vs tors. theta energy: -96.794
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: 9, replica: 9
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -1083.927924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.927924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.527512 (E_RNA)
where:
Base-Base interactions energy: -798.764
where: short stacking energy: -317.705
Base-Backbone interact. energy: 0.037
local terms energy: -286.800778
where:
bonds (distance) C4'-P energy: -46.658
bonds (distance) P-C4' energy: -55.124
flat angles C4'-P-C4' energy: -61.367
flat angles P-C4'-P energy: -32.825
tors. eta vs tors. theta energy: -90.827
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -982.383879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.383879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.140838 (E_RNA)
where:
Base-Base interactions energy: -729.351
where: short stacking energy: -295.934
Base-Backbone interact. energy: 1.242
local terms energy: -260.031695
where:
bonds (distance) C4'-P energy: -43.161
bonds (distance) P-C4' energy: -48.439
flat angles C4'-P-C4' energy: -63.655
flat angles P-C4'-P energy: -28.223
tors. eta vs tors. theta energy: -76.554
Dist. restrs. and SS energy: 5.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1342.625516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.625516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.749956 (E_RNA)
where:
Base-Base interactions energy: -945.513
where: short stacking energy: -381.795
Base-Backbone interact. energy: -1.071
local terms energy: -398.166306
where:
bonds (distance) C4'-P energy: -73.434
bonds (distance) P-C4' energy: -75.238
flat angles C4'-P-C4' energy: -80.226
flat angles P-C4'-P energy: -60.593
tors. eta vs tors. theta energy: -108.675
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: 2, replica: 7
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1289.153534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.153534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.073017 (E_RNA)
where:
Base-Base interactions energy: -916.323
where: short stacking energy: -369.490
Base-Backbone interact. energy: -0.963
local terms energy: -372.786815
where:
bonds (distance) C4'-P energy: -63.657
bonds (distance) P-C4' energy: -64.217
flat angles C4'-P-C4' energy: -77.311
flat angles P-C4'-P energy: -59.085
tors. eta vs tors. theta energy: -108.517
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: 2
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1221.128129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.128129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.191405 (E_RNA)
where:
Base-Base interactions energy: -861.033
where: short stacking energy: -350.329
Base-Backbone interact. energy: -0.630
local terms energy: -361.527575
where:
bonds (distance) C4'-P energy: -65.702
bonds (distance) P-C4' energy: -65.957
flat angles C4'-P-C4' energy: -77.841
flat angles P-C4'-P energy: -46.471
tors. eta vs tors. theta energy: -105.556
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: 4, replica: 1
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1222.881877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.881877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.012378 (E_RNA)
where:
Base-Base interactions energy: -858.159
where: short stacking energy: -353.998
Base-Backbone interact. energy: -1.445
local terms energy: -364.408269
where:
bonds (distance) C4'-P energy: -67.275
bonds (distance) P-C4' energy: -64.199
flat angles C4'-P-C4' energy: -72.777
flat angles P-C4'-P energy: -53.087
tors. eta vs tors. theta energy: -107.070
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: 5, replica: 6
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -1196.775984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.775984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.638861 (E_RNA)
where:
Base-Base interactions energy: -851.997
where: short stacking energy: -341.996
Base-Backbone interact. energy: -1.728
local terms energy: -344.914376
where:
bonds (distance) C4'-P energy: -60.549
bonds (distance) P-C4' energy: -63.552
flat angles C4'-P-C4' energy: -66.060
flat angles P-C4'-P energy: -55.186
tors. eta vs tors. theta energy: -99.567
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -1127.801975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.801975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.163857 (E_RNA)
where:
Base-Base interactions energy: -818.512
where: short stacking energy: -329.991
Base-Backbone interact. energy: 0.354
local terms energy: -312.005810
where:
bonds (distance) C4'-P energy: -44.542
bonds (distance) P-C4' energy: -52.947
flat angles C4'-P-C4' energy: -75.022
flat angles P-C4'-P energy: -45.861
tors. eta vs tors. theta energy: -93.635
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -1120.445966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.445966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.878825 (E_RNA)
where:
Base-Base interactions energy: -788.157
where: short stacking energy: -316.064
Base-Backbone interact. energy: -0.947
local terms energy: -333.775107
where:
bonds (distance) C4'-P energy: -59.611
bonds (distance) P-C4' energy: -56.220
flat angles C4'-P-C4' energy: -73.584
flat angles P-C4'-P energy: -49.228
tors. eta vs tors. theta energy: -95.133
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: 8, replica: 4
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -1089.997516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.997516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.921901 (E_RNA)
where:
Base-Base interactions energy: -780.353
where: short stacking energy: -318.478
Base-Backbone interact. energy: 1.183
local terms energy: -312.752297
where:
bonds (distance) C4'-P energy: -59.414
bonds (distance) P-C4' energy: -48.211
flat angles C4'-P-C4' energy: -65.558
flat angles P-C4'-P energy: -47.230
tors. eta vs tors. theta energy: -92.339
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -1086.776661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.776661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.929892 (E_RNA)
where:
Base-Base interactions energy: -787.353
where: short stacking energy: -328.170
Base-Backbone interact. energy: -1.075
local terms energy: -300.551487
where:
bonds (distance) C4'-P energy: -34.814
bonds (distance) P-C4' energy: -49.226
flat angles C4'-P-C4' energy: -66.185
flat angles P-C4'-P energy: -54.135
tors. eta vs tors. theta energy: -96.190
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -972.451998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.451998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.713318 (E_RNA)
where:
Base-Base interactions energy: -699.537
where: short stacking energy: -261.999
Base-Backbone interact. energy: 1.515
local terms energy: -281.691428
where:
bonds (distance) C4'-P energy: -52.157
bonds (distance) P-C4' energy: -52.743
flat angles C4'-P-C4' energy: -66.052
flat angles P-C4'-P energy: -47.151
tors. eta vs tors. theta energy: -63.589
Dist. restrs. and SS energy: 7.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1321.210729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.210729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.095558 (E_RNA)
where:
Base-Base interactions energy: -927.754
where: short stacking energy: -364.519
Base-Backbone interact. energy: -0.406
local terms energy: -394.934741
where:
bonds (distance) C4'-P energy: -70.102
bonds (distance) P-C4' energy: -81.047
flat angles C4'-P-C4' energy: -83.906
flat angles P-C4'-P energy: -56.196
tors. eta vs tors. theta energy: -103.685
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: 2, replica: 7
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1286.934469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.934469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.740901 (E_RNA)
where:
Base-Base interactions energy: -918.854
where: short stacking energy: -379.159
Base-Backbone interact. energy: -1.169
local terms energy: -368.717577
where:
bonds (distance) C4'-P energy: -72.437
bonds (distance) P-C4' energy: -54.774
flat angles C4'-P-C4' energy: -77.400
flat angles P-C4'-P energy: -51.075
tors. eta vs tors. theta energy: -113.032
Dist. restrs. and SS energy: 1.806 (S_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: 356
Temperature: 1.000000
Total energy: -1235.945579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.945579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.749024 (E_RNA)
where:
Base-Base interactions energy: -875.193
where: short stacking energy: -364.636
Base-Backbone interact. energy: -1.705
local terms energy: -360.851295
where:
bonds (distance) C4'-P energy: -58.513
bonds (distance) P-C4' energy: -60.386
flat angles C4'-P-C4' energy: -81.035
flat angles P-C4'-P energy: -49.691
tors. eta vs tors. theta energy: -111.227
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: 4, replica: 2
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -1210.408648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.408648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.218741 (E_RNA)
where:
Base-Base interactions energy: -857.436
where: short stacking energy: -354.295
Base-Backbone interact. energy: -0.363
local terms energy: -355.420422
where:
bonds (distance) C4'-P energy: -59.946
bonds (distance) P-C4' energy: -67.501
flat angles C4'-P-C4' energy: -76.583
flat angles P-C4'-P energy: -47.050
tors. eta vs tors. theta energy: -104.341
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1154.320288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.320288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.698342 (E_RNA)
where:
Base-Base interactions energy: -827.295
where: short stacking energy: -339.997
Base-Backbone interact. energy: 0.202
local terms energy: -329.605691
where:
bonds (distance) C4'-P energy: -52.400
bonds (distance) P-C4' energy: -55.939
flat angles C4'-P-C4' energy: -78.486
flat angles P-C4'-P energy: -47.438
tors. eta vs tors. theta energy: -95.343
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: 6, replica: 6
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -1148.192456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.192456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.390983 (E_RNA)
where:
Base-Base interactions energy: -830.598
where: short stacking energy: -327.932
Base-Backbone interact. energy: -1.811
local terms energy: -318.982315
where:
bonds (distance) C4'-P energy: -57.217
bonds (distance) P-C4' energy: -62.898
flat angles C4'-P-C4' energy: -56.659
flat angles P-C4'-P energy: -47.314
tors. eta vs tors. theta energy: -94.894
Dist. restrs. and SS energy: 3.199 (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: 8
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -1099.245272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.245272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.363985 (E_RNA)
where:
Base-Base interactions energy: -794.903
where: short stacking energy: -309.633
Base-Backbone interact. energy: 5.355
local terms energy: -311.816068
where:
bonds (distance) C4'-P energy: -61.877
bonds (distance) P-C4' energy: -59.562
flat angles C4'-P-C4' energy: -61.235
flat angles P-C4'-P energy: -33.386
tors. eta vs tors. theta energy: -95.756
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: 8, replica: 4
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -1080.668285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.668285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.705102 (E_RNA)
where:
Base-Base interactions energy: -772.466
where: short stacking energy: -320.868
Base-Backbone interact. energy: -1.094
local terms energy: -308.144801
where:
bonds (distance) C4'-P energy: -48.412
bonds (distance) P-C4' energy: -61.234
flat angles C4'-P-C4' energy: -62.084
flat angles P-C4'-P energy: -51.033
tors. eta vs tors. theta energy: -85.382
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: 9, replica: 9
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -1062.941232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.941232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.013529 (E_RNA)
where:
Base-Base interactions energy: -769.245
where: short stacking energy: -313.650
Base-Backbone interact. energy: 4.954
local terms energy: -300.722782
where:
bonds (distance) C4'-P energy: -49.932
bonds (distance) P-C4' energy: -50.142
flat angles C4'-P-C4' energy: -60.088
flat angles P-C4'-P energy: -46.068
tors. eta vs tors. theta energy: -94.493
Dist. restrs. and SS energy: 2.072 (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: 10
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -962.948911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.948911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.971826 (E_RNA)
where:
Base-Base interactions energy: -706.394
where: short stacking energy: -277.438
Base-Backbone interact. energy: -1.224
local terms energy: -260.353086
where:
bonds (distance) C4'-P energy: -58.398
bonds (distance) P-C4' energy: -30.536
flat angles C4'-P-C4' energy: -65.394
flat angles P-C4'-P energy: -37.956
tors. eta vs tors. theta energy: -68.068
Dist. restrs. and SS energy: 5.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1318.762563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.762563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.966723 (E_RNA)
where:
Base-Base interactions energy: -949.070
where: short stacking energy: -388.304
Base-Backbone interact. energy: -2.363
local terms energy: -369.533529
where:
bonds (distance) C4'-P energy: -60.726
bonds (distance) P-C4' energy: -67.264
flat angles C4'-P-C4' energy: -79.164
flat angles P-C4'-P energy: -55.497
tors. eta vs tors. theta energy: -106.882
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: 2, replica: 1
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1262.610038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.610038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.582261 (E_RNA)
where:
Base-Base interactions energy: -898.668
where: short stacking energy: -382.616
Base-Backbone interact. energy: -2.116
local terms energy: -363.798673
where:
bonds (distance) C4'-P energy: -56.491
bonds (distance) P-C4' energy: -65.341
flat angles C4'-P-C4' energy: -78.161
flat angles P-C4'-P energy: -53.730
tors. eta vs tors. theta energy: -110.075
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1255.792161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.792161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.800766 (E_RNA)
where:
Base-Base interactions energy: -888.172
where: short stacking energy: -367.432
Base-Backbone interact. energy: -0.746
local terms energy: -368.882842
where:
bonds (distance) C4'-P energy: -66.873
bonds (distance) P-C4' energy: -69.198
flat angles C4'-P-C4' energy: -75.176
flat angles P-C4'-P energy: -41.527
tors. eta vs tors. theta energy: -116.109
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1213.012221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.012221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.727473 (E_RNA)
where:
Base-Base interactions energy: -874.112
where: short stacking energy: -368.163
Base-Backbone interact. energy: -0.147
local terms energy: -341.738594
where:
bonds (distance) C4'-P energy: -63.694
bonds (distance) P-C4' energy: -61.419
flat angles C4'-P-C4' energy: -64.607
flat angles P-C4'-P energy: -48.966
tors. eta vs tors. theta energy: -103.053
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1178.141172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.141172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.810947 (E_RNA)
where:
Base-Base interactions energy: -830.784
where: short stacking energy: -340.682
Base-Backbone interact. energy: -0.991
local terms energy: -348.357834
where:
bonds (distance) C4'-P energy: -69.428
bonds (distance) P-C4' energy: -57.852
flat angles C4'-P-C4' energy: -74.336
flat angles P-C4'-P energy: -47.407
tors. eta vs tors. theta energy: -99.335
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -1154.680535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.680535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.338208 (E_RNA)
where:
Base-Base interactions energy: -819.151
where: short stacking energy: -327.594
Base-Backbone interact. energy: -2.827
local terms energy: -335.360579
where:
bonds (distance) C4'-P energy: -68.927
bonds (distance) P-C4' energy: -59.504
flat angles C4'-P-C4' energy: -68.789
flat angles P-C4'-P energy: -44.630
tors. eta vs tors. theta energy: -93.510
Dist. restrs. and SS energy: 2.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -1112.788186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.788186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.863274 (E_RNA)
where:
Base-Base interactions energy: -789.893
where: short stacking energy: -315.835
Base-Backbone interact. energy: -2.581
local terms energy: -322.389243
where:
bonds (distance) C4'-P energy: -59.102
bonds (distance) P-C4' energy: -56.714
flat angles C4'-P-C4' energy: -70.104
flat angles P-C4'-P energy: -52.054
tors. eta vs tors. theta energy: -84.415
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: 8, replica: 9
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -1091.327014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.327014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.451415 (E_RNA)
where:
Base-Base interactions energy: -776.348
where: short stacking energy: -324.370
Base-Backbone interact. energy: -0.566
local terms energy: -316.537373
where:
bonds (distance) C4'-P energy: -61.455
bonds (distance) P-C4' energy: -60.989
flat angles C4'-P-C4' energy: -63.922
flat angles P-C4'-P energy: -41.383
tors. eta vs tors. theta energy: -88.787
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: 9, replica: 4
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -1070.283936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.283936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.775472 (E_RNA)
where:
Base-Base interactions energy: -767.421
where: short stacking energy: -300.976
Base-Backbone interact. energy: 0.493
local terms energy: -304.846843
where:
bonds (distance) C4'-P energy: -60.510
bonds (distance) P-C4' energy: -52.572
flat angles C4'-P-C4' energy: -66.439
flat angles P-C4'-P energy: -39.656
tors. eta vs tors. theta energy: -85.670
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -938.657332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.657332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.613958 (E_RNA)
where:
Base-Base interactions energy: -675.577
where: short stacking energy: -268.552
Base-Backbone interact. energy: -1.556
local terms energy: -273.481031
where:
bonds (distance) C4'-P energy: -44.671
bonds (distance) P-C4' energy: -51.659
flat angles C4'-P-C4' energy: -62.901
flat angles P-C4'-P energy: -45.675
tors. eta vs tors. theta energy: -68.575
Dist. restrs. and SS energy: 11.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1334.914029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.914029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.612635 (E_RNA)
where:
Base-Base interactions energy: -962.286
where: short stacking energy: -390.542
Base-Backbone interact. energy: -0.952
local terms energy: -373.374898
where:
bonds (distance) C4'-P energy: -66.864
bonds (distance) P-C4' energy: -62.370
flat angles C4'-P-C4' energy: -78.350
flat angles P-C4'-P energy: -56.948
tors. eta vs tors. theta energy: -108.843
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1269.694073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.694073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.208948 (E_RNA)
where:
Base-Base interactions energy: -891.362
where: short stacking energy: -366.285
Base-Backbone interact. energy: -0.466
local terms energy: -379.380884
where:
bonds (distance) C4'-P energy: -67.838
bonds (distance) P-C4' energy: -68.507
flat angles C4'-P-C4' energy: -77.323
flat angles P-C4'-P energy: -57.512
tors. eta vs tors. theta energy: -108.202
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1235.655701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.655701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.131725 (E_RNA)
where:
Base-Base interactions energy: -872.280
where: short stacking energy: -340.084
Base-Backbone interact. energy: -1.606
local terms energy: -364.246027
where:
bonds (distance) C4'-P energy: -67.651
bonds (distance) P-C4' energy: -65.773
flat angles C4'-P-C4' energy: -76.662
flat angles P-C4'-P energy: -49.580
tors. eta vs tors. theta energy: -104.580
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1187.528487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.528487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.199735 (E_RNA)
where:
Base-Base interactions energy: -841.842
where: short stacking energy: -341.531
Base-Backbone interact. energy: 0.697
local terms energy: -348.054336
where:
bonds (distance) C4'-P energy: -57.713
bonds (distance) P-C4' energy: -70.685
flat angles C4'-P-C4' energy: -68.611
flat angles P-C4'-P energy: -49.861
tors. eta vs tors. theta energy: -101.185
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1170.630726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.630726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.085159 (E_RNA)
where:
Base-Base interactions energy: -838.387
where: short stacking energy: -353.255
Base-Backbone interact. energy: 1.868
local terms energy: -337.566401
where:
bonds (distance) C4'-P energy: -62.196
bonds (distance) P-C4' energy: -63.310
flat angles C4'-P-C4' energy: -70.318
flat angles P-C4'-P energy: -37.088
tors. eta vs tors. theta energy: -104.655
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -1124.839838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.839838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.353051 (E_RNA)
where:
Base-Base interactions energy: -803.727
where: short stacking energy: -325.625
Base-Backbone interact. energy: -1.567
local terms energy: -323.059502
where:
bonds (distance) C4'-P energy: -60.769
bonds (distance) P-C4' energy: -56.439
flat angles C4'-P-C4' energy: -65.482
flat angles P-C4'-P energy: -44.386
tors. eta vs tors. theta energy: -95.985
Dist. restrs. and SS energy: 3.513 (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: 9
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -1113.371802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.371802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.306193 (E_RNA)
where:
Base-Base interactions energy: -798.766
where: short stacking energy: -327.764
Base-Backbone interact. energy: -0.315
local terms energy: -316.225093
where:
bonds (distance) C4'-P energy: -65.390
bonds (distance) P-C4' energy: -55.483
flat angles C4'-P-C4' energy: -66.784
flat angles P-C4'-P energy: -41.345
tors. eta vs tors. theta energy: -87.222
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -1086.711246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.711246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.917547 (E_RNA)
where:
Base-Base interactions energy: -780.981
where: short stacking energy: -313.047
Base-Backbone interact. energy: -0.991
local terms energy: -306.945520
where:
bonds (distance) C4'-P energy: -45.805
bonds (distance) P-C4' energy: -58.550
flat angles C4'-P-C4' energy: -63.083
flat angles P-C4'-P energy: -47.656
tors. eta vs tors. theta energy: -91.852
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -1082.926580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.926580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.750688 (E_RNA)
where:
Base-Base interactions energy: -777.713
where: short stacking energy: -308.585
Base-Backbone interact. energy: 0.421
local terms energy: -308.458866
where:
bonds (distance) C4'-P energy: -63.314
bonds (distance) P-C4' energy: -48.300
flat angles C4'-P-C4' energy: -61.916
flat angles P-C4'-P energy: -47.031
tors. eta vs tors. theta energy: -87.898
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -935.396041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.396041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.651734 (E_RNA)
where:
Base-Base interactions energy: -688.658
where: short stacking energy: -273.622
Base-Backbone interact. energy: 4.553
local terms energy: -256.547443
where:
bonds (distance) C4'-P energy: -40.563
bonds (distance) P-C4' energy: -49.686
flat angles C4'-P-C4' energy: -63.211
flat angles P-C4'-P energy: -33.652
tors. eta vs tors. theta energy: -69.435
Dist. restrs. and SS energy: 5.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1321.382992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.382992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.432545 (E_RNA)
where:
Base-Base interactions energy: -950.160
where: short stacking energy: -384.977
Base-Backbone interact. energy: -0.838
local terms energy: -372.434948
where:
bonds (distance) C4'-P energy: -66.227
bonds (distance) P-C4' energy: -69.022
flat angles C4'-P-C4' energy: -73.705
flat angles P-C4'-P energy: -53.450
tors. eta vs tors. theta energy: -110.030
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: 2, replica: 1
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1266.520011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.520011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.519982 (E_RNA)
where:
Base-Base interactions energy: -887.615
where: short stacking energy: -369.075
Base-Backbone interact. energy: -0.564
local terms energy: -380.340908
where:
bonds (distance) C4'-P energy: -67.316
bonds (distance) P-C4' energy: -61.469
flat angles C4'-P-C4' energy: -77.910
flat angles P-C4'-P energy: -58.234
tors. eta vs tors. theta energy: -115.412
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: 3, replica: 7
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1240.727933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.727933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.241875 (E_RNA)
where:
Base-Base interactions energy: -867.713
where: short stacking energy: -366.559
Base-Backbone interact. energy: -1.334
local terms energy: -374.194738
where:
bonds (distance) C4'-P energy: -60.207
bonds (distance) P-C4' energy: -77.427
flat angles C4'-P-C4' energy: -75.154
flat angles P-C4'-P energy: -53.971
tors. eta vs tors. theta energy: -107.435
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: 4, replica: 2
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1216.411738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.411738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.951867 (E_RNA)
where:
Base-Base interactions energy: -865.973
where: short stacking energy: -354.423
Base-Backbone interact. energy: 3.140
local terms energy: -356.118479
where:
bonds (distance) C4'-P energy: -57.309
bonds (distance) P-C4' energy: -68.904
flat angles C4'-P-C4' energy: -77.001
flat angles P-C4'-P energy: -52.816
tors. eta vs tors. theta energy: -100.088
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -1170.093997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.093997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.206998 (E_RNA)
where:
Base-Base interactions energy: -844.203
where: short stacking energy: -356.128
Base-Backbone interact. energy: -1.177
local terms energy: -327.826197
where:
bonds (distance) C4'-P energy: -50.885
bonds (distance) P-C4' energy: -66.474
flat angles C4'-P-C4' energy: -63.972
flat angles P-C4'-P energy: -49.315
tors. eta vs tors. theta energy: -97.180
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -1141.355372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.355372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.825790 (E_RNA)
where:
Base-Base interactions energy: -820.164
where: short stacking energy: -343.428
Base-Backbone interact. energy: -0.225
local terms energy: -323.437142
where:
bonds (distance) C4'-P energy: -52.083
bonds (distance) P-C4' energy: -69.726
flat angles C4'-P-C4' energy: -66.304
flat angles P-C4'-P energy: -38.714
tors. eta vs tors. theta energy: -96.610
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -1092.213456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.213456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.079650 (E_RNA)
where:
Base-Base interactions energy: -791.283
where: short stacking energy: -316.215
Base-Backbone interact. energy: 1.836
local terms energy: -306.631852
where:
bonds (distance) C4'-P energy: -56.281
bonds (distance) P-C4' energy: -46.613
flat angles C4'-P-C4' energy: -64.367
flat angles P-C4'-P energy: -53.612
tors. eta vs tors. theta energy: -85.759
Dist. restrs. and SS energy: 3.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -1118.759048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.759048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.997915 (E_RNA)
where:
Base-Base interactions energy: -793.796
where: short stacking energy: -321.572
Base-Backbone interact. energy: -1.326
local terms energy: -325.875940
where:
bonds (distance) C4'-P energy: -44.215
bonds (distance) P-C4' energy: -65.263
flat angles C4'-P-C4' energy: -67.769
flat angles P-C4'-P energy: -46.902
tors. eta vs tors. theta energy: -101.727
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -1061.995022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.995022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.489964 (E_RNA)
where:
Base-Base interactions energy: -748.927
where: short stacking energy: -289.328
Base-Backbone interact. energy: 0.013
local terms energy: -315.575783
where:
bonds (distance) C4'-P energy: -62.883
bonds (distance) P-C4' energy: -61.711
flat angles C4'-P-C4' energy: -69.593
flat angles P-C4'-P energy: -46.488
tors. eta vs tors. theta energy: -74.900
Dist. restrs. and SS energy: 2.495 (S_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: 359
Temperature: 1.350000
Total energy: -963.800798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.800798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.941137 (E_RNA)
where:
Base-Base interactions energy: -675.968
where: short stacking energy: -268.543
Base-Backbone interact. energy: -0.663
local terms energy: -294.310250
where:
bonds (distance) C4'-P energy: -57.538
bonds (distance) P-C4' energy: -46.727
flat angles C4'-P-C4' energy: -68.670
flat angles P-C4'-P energy: -42.493
tors. eta vs tors. theta energy: -78.883
Dist. restrs. and SS energy: 7.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1317.556139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.556139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.630920 (E_RNA)
where:
Base-Base interactions energy: -946.631
where: short stacking energy: -383.881
Base-Backbone interact. energy: -1.801
local terms energy: -371.199517
where:
bonds (distance) C4'-P energy: -63.936
bonds (distance) P-C4' energy: -66.439
flat angles C4'-P-C4' energy: -77.190
flat angles P-C4'-P energy: -59.112
tors. eta vs tors. theta energy: -104.522
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1273.456889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.456889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.956638 (E_RNA)
where:
Base-Base interactions energy: -913.793
where: short stacking energy: -368.117
Base-Backbone interact. energy: -1.667
local terms energy: -359.496613
where:
bonds (distance) C4'-P energy: -65.945
bonds (distance) P-C4' energy: -61.074
flat angles C4'-P-C4' energy: -77.158
flat angles P-C4'-P energy: -49.387
tors. eta vs tors. theta energy: -105.932
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: 3, replica: 7
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1259.436476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.436476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.874979 (E_RNA)
where:
Base-Base interactions energy: -908.324
where: short stacking energy: -369.505
Base-Backbone interact. energy: 3.613
local terms energy: -356.163740
where:
bonds (distance) C4'-P energy: -55.969
bonds (distance) P-C4' energy: -61.987
flat angles C4'-P-C4' energy: -73.046
flat angles P-C4'-P energy: -52.350
tors. eta vs tors. theta energy: -112.812
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: 4, replica: 2
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1233.352255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.352255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.947051 (E_RNA)
where:
Base-Base interactions energy: -878.119
where: short stacking energy: -352.357
Base-Backbone interact. energy: 1.956
local terms energy: -358.783488
where:
bonds (distance) C4'-P energy: -65.035
bonds (distance) P-C4' energy: -67.956
flat angles C4'-P-C4' energy: -73.143
flat angles P-C4'-P energy: -50.969
tors. eta vs tors. theta energy: -101.680
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -1190.567098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.567098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.678678 (E_RNA)
where:
Base-Base interactions energy: -849.606
where: short stacking energy: -353.610
Base-Backbone interact. energy: 2.425
local terms energy: -345.498336
where:
bonds (distance) C4'-P energy: -55.806
bonds (distance) P-C4' energy: -55.964
flat angles C4'-P-C4' energy: -75.176
flat angles P-C4'-P energy: -50.627
tors. eta vs tors. theta energy: -107.926
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -1164.380878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.380878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.396768 (E_RNA)
where:
Base-Base interactions energy: -833.088
where: short stacking energy: -329.068
Base-Backbone interact. energy: -1.044
local terms energy: -332.264557
where:
bonds (distance) C4'-P energy: -64.408
bonds (distance) P-C4' energy: -66.015
flat angles C4'-P-C4' energy: -69.749
flat angles P-C4'-P energy: -39.981
tors. eta vs tors. theta energy: -92.111
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: 7, replica: 8
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -1108.492723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.492723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.689779 (E_RNA)
where:
Base-Base interactions energy: -796.351
where: short stacking energy: -329.495
Base-Backbone interact. energy: -0.207
local terms energy: -315.131940
where:
bonds (distance) C4'-P energy: -52.160
bonds (distance) P-C4' energy: -64.079
flat angles C4'-P-C4' energy: -70.173
flat angles P-C4'-P energy: -38.686
tors. eta vs tors. theta energy: -90.033
Dist. restrs. and SS energy: 3.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -1065.125213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.125213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.963875 (E_RNA)
where:
Base-Base interactions energy: -768.089
where: short stacking energy: -309.896
Base-Backbone interact. energy: 0.552
local terms energy: -301.080456
where:
bonds (distance) C4'-P energy: -51.957
bonds (distance) P-C4' energy: -59.335
flat angles C4'-P-C4' energy: -69.431
flat angles P-C4'-P energy: -31.595
tors. eta vs tors. theta energy: -88.763
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -1032.259055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.259055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.991735 (E_RNA)
where:
Base-Base interactions energy: -748.376
where: short stacking energy: -309.587
Base-Backbone interact. energy: 0.365
local terms energy: -289.980355
where:
bonds (distance) C4'-P energy: -51.842
bonds (distance) P-C4' energy: -48.007
flat angles C4'-P-C4' energy: -64.727
flat angles P-C4'-P energy: -42.090
tors. eta vs tors. theta energy: -83.315
Dist. restrs. and SS energy: 5.733 (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: 10
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -998.414433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.414433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.396820 (E_RNA)
where:
Base-Base interactions energy: -734.868
where: short stacking energy: -301.462
Base-Backbone interact. energy: 1.340
local terms energy: -268.869660
where:
bonds (distance) C4'-P energy: -53.380
bonds (distance) P-C4' energy: -44.571
flat angles C4'-P-C4' energy: -47.078
flat angles P-C4'-P energy: -40.502
tors. eta vs tors. theta energy: -83.338
Dist. restrs. and SS energy: 3.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1329.131209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.131209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.737348 (E_RNA)
where:
Base-Base interactions energy: -959.104
where: short stacking energy: -381.111
Base-Backbone interact. energy: -1.346
local terms energy: -370.287706
where:
bonds (distance) C4'-P energy: -75.981
bonds (distance) P-C4' energy: -62.564
flat angles C4'-P-C4' energy: -71.806
flat angles P-C4'-P energy: -57.121
tors. eta vs tors. theta energy: -102.816
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1280.863118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.863118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.796880 (E_RNA)
where:
Base-Base interactions energy: -900.601
where: short stacking energy: -374.056
Base-Backbone interact. energy: -1.617
local terms energy: -380.578988
where:
bonds (distance) C4'-P energy: -66.019
bonds (distance) P-C4' energy: -63.280
flat angles C4'-P-C4' energy: -82.414
flat angles P-C4'-P energy: -54.274
tors. eta vs tors. theta energy: -114.593
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1250.537629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.537629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.947042 (E_RNA)
where:
Base-Base interactions energy: -885.217
where: short stacking energy: -375.190
Base-Backbone interact. energy: -0.015
local terms energy: -367.714496
where:
bonds (distance) C4'-P energy: -63.834
bonds (distance) P-C4' energy: -61.617
flat angles C4'-P-C4' energy: -80.374
flat angles P-C4'-P energy: -48.047
tors. eta vs tors. theta energy: -113.842
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: 4, replica: 9
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -1193.805385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.805385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.988031 (E_RNA)
where:
Base-Base interactions energy: -833.476
where: short stacking energy: -344.232
Base-Backbone interact. energy: -1.027
local terms energy: -361.484861
where:
bonds (distance) C4'-P energy: -61.867
bonds (distance) P-C4' energy: -66.725
flat angles C4'-P-C4' energy: -78.436
flat angles P-C4'-P energy: -51.439
tors. eta vs tors. theta energy: -103.017
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -1184.151607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.151607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.208924 (E_RNA)
where:
Base-Base interactions energy: -844.088
where: short stacking energy: -335.420
Base-Backbone interact. energy: -1.054
local terms energy: -342.769664
where:
bonds (distance) C4'-P energy: -56.647
bonds (distance) P-C4' energy: -75.546
flat angles C4'-P-C4' energy: -67.067
flat angles P-C4'-P energy: -44.754
tors. eta vs tors. theta energy: -98.756
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -1161.141628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.141628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.719261 (E_RNA)
where:
Base-Base interactions energy: -818.164
where: short stacking energy: -337.583
Base-Backbone interact. energy: -3.351
local terms energy: -342.203838
where:
bonds (distance) C4'-P energy: -51.563
bonds (distance) P-C4' energy: -64.487
flat angles C4'-P-C4' energy: -71.085
flat angles P-C4'-P energy: -56.593
tors. eta vs tors. theta energy: -98.476
Dist. restrs. and SS energy: 2.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -1110.981067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.981067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.763869 (E_RNA)
where:
Base-Base interactions energy: -797.458
where: short stacking energy: -344.910
Base-Backbone interact. energy: -0.751
local terms energy: -315.555238
where:
bonds (distance) C4'-P energy: -46.210
bonds (distance) P-C4' energy: -45.789
flat angles C4'-P-C4' energy: -79.696
flat angles P-C4'-P energy: -44.495
tors. eta vs tors. theta energy: -99.366
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: 8, replica: 5
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -1073.850208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.850208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.284787 (E_RNA)
where:
Base-Base interactions energy: -773.620
where: short stacking energy: -296.644
Base-Backbone interact. energy: 0.763
local terms energy: -302.505406
where:
bonds (distance) C4'-P energy: -61.802
bonds (distance) P-C4' energy: -50.361
flat angles C4'-P-C4' energy: -62.266
flat angles P-C4'-P energy: -43.041
tors. eta vs tors. theta energy: -85.036
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -1026.010737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.010737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.383279 (E_RNA)
where:
Base-Base interactions energy: -762.453
where: short stacking energy: -301.083
Base-Backbone interact. energy: -0.672
local terms energy: -268.258244
where:
bonds (distance) C4'-P energy: -44.404
bonds (distance) P-C4' energy: -39.452
flat angles C4'-P-C4' energy: -61.823
flat angles P-C4'-P energy: -41.893
tors. eta vs tors. theta energy: -80.686
Dist. restrs. and SS energy: 5.373 (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: 10
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -989.885055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.885055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.279680 (E_RNA)
where:
Base-Base interactions energy: -721.098
where: short stacking energy: -272.638
Base-Backbone interact. energy: 0.898
local terms energy: -273.080092
where:
bonds (distance) C4'-P energy: -46.329
bonds (distance) P-C4' energy: -56.511
flat angles C4'-P-C4' energy: -50.047
flat angles P-C4'-P energy: -43.787
tors. eta vs tors. theta energy: -76.406
Dist. restrs. and SS energy: 3.395 (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: 3
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1330.401461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.401461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.599122 (E_RNA)
where:
Base-Base interactions energy: -971.207
where: short stacking energy: -396.681
Base-Backbone interact. energy: -2.217
local terms energy: -359.175658
where:
bonds (distance) C4'-P energy: -58.127
bonds (distance) P-C4' energy: -64.379
flat angles C4'-P-C4' energy: -75.731
flat angles P-C4'-P energy: -50.960
tors. eta vs tors. theta energy: -109.979
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: 2, replica: 1
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1280.238149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.238149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.069079 (E_RNA)
where:
Base-Base interactions energy: -915.485
where: short stacking energy: -367.318
Base-Backbone interact. energy: -2.695
local terms energy: -363.888474
where:
bonds (distance) C4'-P energy: -55.284
bonds (distance) P-C4' energy: -65.141
flat angles C4'-P-C4' energy: -78.087
flat angles P-C4'-P energy: -59.805
tors. eta vs tors. theta energy: -105.571
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: 3, replica: 7
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1237.179497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.179497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.032195 (E_RNA)
where:
Base-Base interactions energy: -867.195
where: short stacking energy: -360.506
Base-Backbone interact. energy: 1.093
local terms energy: -373.929903
where:
bonds (distance) C4'-P energy: -66.963
bonds (distance) P-C4' energy: -68.306
flat angles C4'-P-C4' energy: -83.255
flat angles P-C4'-P energy: -49.733
tors. eta vs tors. theta energy: -105.674
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: 4, replica: 9
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1197.727306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.727306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.654726 (E_RNA)
where:
Base-Base interactions energy: -853.917
where: short stacking energy: -343.463
Base-Backbone interact. energy: -0.754
local terms energy: -346.443350
where:
bonds (distance) C4'-P energy: -62.846
bonds (distance) P-C4' energy: -64.108
flat angles C4'-P-C4' energy: -70.260
flat angles P-C4'-P energy: -46.969
tors. eta vs tors. theta energy: -102.261
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -1184.832568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.832568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.372464 (E_RNA)
where:
Base-Base interactions energy: -846.546
where: short stacking energy: -340.427
Base-Backbone interact. energy: -1.113
local terms energy: -339.713372
where:
bonds (distance) C4'-P energy: -56.919
bonds (distance) P-C4' energy: -56.226
flat angles C4'-P-C4' energy: -77.140
flat angles P-C4'-P energy: -48.744
tors. eta vs tors. theta energy: -100.685
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -1144.571209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.571209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.416304 (E_RNA)
where:
Base-Base interactions energy: -815.515
where: short stacking energy: -322.222
Base-Backbone interact. energy: -0.920
local terms energy: -330.980780
where:
bonds (distance) C4'-P energy: -58.213
bonds (distance) P-C4' energy: -59.080
flat angles C4'-P-C4' energy: -73.519
flat angles P-C4'-P energy: -47.495
tors. eta vs tors. theta energy: -92.673
Dist. restrs. and SS energy: 2.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -1107.841723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.841723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.542946 (E_RNA)
where:
Base-Base interactions energy: -789.676
where: short stacking energy: -341.861
Base-Backbone interact. energy: 1.200
local terms energy: -320.066648
where:
bonds (distance) C4'-P energy: -44.352
bonds (distance) P-C4' energy: -65.361
flat angles C4'-P-C4' energy: -68.775
flat angles P-C4'-P energy: -46.456
tors. eta vs tors. theta energy: -95.123
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: 5
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -1075.354471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.354471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.466803 (E_RNA)
where:
Base-Base interactions energy: -771.979
where: short stacking energy: -308.711
Base-Backbone interact. energy: -3.508
local terms energy: -300.980445
where:
bonds (distance) C4'-P energy: -60.511
bonds (distance) P-C4' energy: -51.748
flat angles C4'-P-C4' energy: -57.799
flat angles P-C4'-P energy: -43.998
tors. eta vs tors. theta energy: -86.924
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -983.814443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.814443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.229047 (E_RNA)
where:
Base-Base interactions energy: -704.002
where: short stacking energy: -266.648
Base-Backbone interact. energy: -0.385
local terms energy: -289.841777
where:
bonds (distance) C4'-P energy: -53.874
bonds (distance) P-C4' energy: -58.505
flat angles C4'-P-C4' energy: -64.873
flat angles P-C4'-P energy: -40.476
tors. eta vs tors. theta energy: -72.114
Dist. restrs. and SS energy: 10.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -1038.188519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.188519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.987081 (E_RNA)
where:
Base-Base interactions energy: -719.962
where: short stacking energy: -282.647
Base-Backbone interact. energy: -0.527
local terms energy: -324.497987
where:
bonds (distance) C4'-P energy: -63.681
bonds (distance) P-C4' energy: -60.431
flat angles C4'-P-C4' energy: -63.284
flat angles P-C4'-P energy: -53.000
tors. eta vs tors. theta energy: -84.102
Dist. restrs. and SS energy: 6.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1335.196442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.196442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.121508 (E_RNA)
where:
Base-Base interactions energy: -955.704
where: short stacking energy: -391.125
Base-Backbone interact. energy: -1.350
local terms energy: -380.067620
where:
bonds (distance) C4'-P energy: -71.549
bonds (distance) P-C4' energy: -68.816
flat angles C4'-P-C4' energy: -77.830
flat angles P-C4'-P energy: -56.318
tors. eta vs tors. theta energy: -105.555
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: 2, replica: 1
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1279.156909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.156909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.380169 (E_RNA)
where:
Base-Base interactions energy: -921.667
where: short stacking energy: -388.355
Base-Backbone interact. energy: -0.036
local terms energy: -359.677472
where:
bonds (distance) C4'-P energy: -54.623
bonds (distance) P-C4' energy: -66.803
flat angles C4'-P-C4' energy: -82.083
flat angles P-C4'-P energy: -42.386
tors. eta vs tors. theta energy: -113.782
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1238.861460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.861460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.029553 (E_RNA)
where:
Base-Base interactions energy: -877.692
where: short stacking energy: -372.715
Base-Backbone interact. energy: -1.554
local terms energy: -361.783873
where:
bonds (distance) C4'-P energy: -62.698
bonds (distance) P-C4' energy: -61.425
flat angles C4'-P-C4' energy: -76.346
flat angles P-C4'-P energy: -53.441
tors. eta vs tors. theta energy: -107.873
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1193.898307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.898307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.045341 (E_RNA)
where:
Base-Base interactions energy: -849.828
where: short stacking energy: -356.903
Base-Backbone interact. energy: -1.852
local terms energy: -344.365016
where:
bonds (distance) C4'-P energy: -57.920
bonds (distance) P-C4' energy: -54.038
flat angles C4'-P-C4' energy: -74.800
flat angles P-C4'-P energy: -57.178
tors. eta vs tors. theta energy: -100.430
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: 5, replica: 9
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1193.498328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.498328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.739570 (E_RNA)
where:
Base-Base interactions energy: -849.715
where: short stacking energy: -338.356
Base-Backbone interact. energy: 0.040
local terms energy: -345.064557
where:
bonds (distance) C4'-P energy: -52.684
bonds (distance) P-C4' energy: -63.753
flat angles C4'-P-C4' energy: -76.272
flat angles P-C4'-P energy: -56.056
tors. eta vs tors. theta energy: -96.299
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: 6, replica: 2
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -1148.992837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.992837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.063682 (E_RNA)
where:
Base-Base interactions energy: -810.233
where: short stacking energy: -317.078
Base-Backbone interact. energy: 0.186
local terms energy: -341.016917
where:
bonds (distance) C4'-P energy: -54.615
bonds (distance) P-C4' energy: -73.827
flat angles C4'-P-C4' energy: -65.233
flat angles P-C4'-P energy: -52.574
tors. eta vs tors. theta energy: -94.769
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -1111.394936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.394936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.021278 (E_RNA)
where:
Base-Base interactions energy: -800.151
where: short stacking energy: -323.225
Base-Backbone interact. energy: 0.073
local terms energy: -315.943208
where:
bonds (distance) C4'-P energy: -59.355
bonds (distance) P-C4' energy: -52.484
flat angles C4'-P-C4' energy: -77.909
flat angles P-C4'-P energy: -37.572
tors. eta vs tors. theta energy: -88.623
Dist. restrs. and SS energy: 4.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -1078.326910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.326910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.045650 (E_RNA)
where:
Base-Base interactions energy: -768.042
where: short stacking energy: -316.332
Base-Backbone interact. energy: -1.590
local terms energy: -310.413663
where:
bonds (distance) C4'-P energy: -51.732
bonds (distance) P-C4' energy: -56.382
flat angles C4'-P-C4' energy: -63.110
flat angles P-C4'-P energy: -44.768
tors. eta vs tors. theta energy: -94.423
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -978.522728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.522728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.850048 (E_RNA)
where:
Base-Base interactions energy: -709.074
where: short stacking energy: -283.289
Base-Backbone interact. energy: 1.928
local terms energy: -277.703751
where:
bonds (distance) C4'-P energy: -44.702
bonds (distance) P-C4' energy: -61.689
flat angles C4'-P-C4' energy: -60.237
flat angles P-C4'-P energy: -34.750
tors. eta vs tors. theta energy: -76.326
Dist. restrs. and SS energy: 6.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -1013.642847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.642847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.708790 (E_RNA)
where:
Base-Base interactions energy: -733.489
where: short stacking energy: -286.595
Base-Backbone interact. energy: 3.619
local terms energy: -285.838281
where:
bonds (distance) C4'-P energy: -39.403
bonds (distance) P-C4' energy: -60.542
flat angles C4'-P-C4' energy: -56.455
flat angles P-C4'-P energy: -45.147
tors. eta vs tors. theta energy: -84.291
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1347.728846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.728846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.071376 (E_RNA)
where:
Base-Base interactions energy: -970.528
where: short stacking energy: -388.557
Base-Backbone interact. energy: -5.135
local terms energy: -374.407782
where:
bonds (distance) C4'-P energy: -75.534
bonds (distance) P-C4' energy: -65.272
flat angles C4'-P-C4' energy: -77.736
flat angles P-C4'-P energy: -49.698
tors. eta vs tors. theta energy: -106.168
Dist. restrs. and SS energy: 2.343 (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: 364
Temperature: 0.950000
Total energy: -1276.393229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.393229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.353610 (E_RNA)
where:
Base-Base interactions energy: -903.983
where: short stacking energy: -368.964
Base-Backbone interact. energy: -1.856
local terms energy: -372.514737
where:
bonds (distance) C4'-P energy: -66.315
bonds (distance) P-C4' energy: -74.272
flat angles C4'-P-C4' energy: -77.402
flat angles P-C4'-P energy: -47.757
tors. eta vs tors. theta energy: -106.768
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1231.481051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.481051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.366910 (E_RNA)
where:
Base-Base interactions energy: -862.723
where: short stacking energy: -340.057
Base-Backbone interact. energy: -1.422
local terms energy: -369.221889
where:
bonds (distance) C4'-P energy: -63.003
bonds (distance) P-C4' energy: -70.861
flat angles C4'-P-C4' energy: -69.738
flat angles P-C4'-P energy: -55.254
tors. eta vs tors. theta energy: -110.366
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1191.982937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.982937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.759577 (E_RNA)
where:
Base-Base interactions energy: -862.350
where: short stacking energy: -350.636
Base-Backbone interact. energy: -1.272
local terms energy: -330.137610
where:
bonds (distance) C4'-P energy: -55.714
bonds (distance) P-C4' energy: -57.841
flat angles C4'-P-C4' energy: -73.314
flat angles P-C4'-P energy: -47.602
tors. eta vs tors. theta energy: -95.666
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -1165.231113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.231113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.400636 (E_RNA)
where:
Base-Base interactions energy: -827.349
where: short stacking energy: -335.450
Base-Backbone interact. energy: -0.741
local terms energy: -339.310361
where:
bonds (distance) C4'-P energy: -49.563
bonds (distance) P-C4' energy: -66.834
flat angles C4'-P-C4' energy: -81.420
flat angles P-C4'-P energy: -44.969
tors. eta vs tors. theta energy: -96.524
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: 6, replica: 9
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -1155.203390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.203390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.014471 (E_RNA)
where:
Base-Base interactions energy: -817.168
where: short stacking energy: -322.970
Base-Backbone interact. energy: -3.040
local terms energy: -337.806636
where:
bonds (distance) C4'-P energy: -48.654
bonds (distance) P-C4' energy: -62.917
flat angles C4'-P-C4' energy: -71.824
flat angles P-C4'-P energy: -47.688
tors. eta vs tors. theta energy: -106.723
Dist. restrs. and SS energy: 2.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -1102.197604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.197604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.053708 (E_RNA)
where:
Base-Base interactions energy: -788.747
where: short stacking energy: -310.829
Base-Backbone interact. energy: -3.789
local terms energy: -313.912097
where:
bonds (distance) C4'-P energy: -65.248
bonds (distance) P-C4' energy: -57.829
flat angles C4'-P-C4' energy: -63.378
flat angles P-C4'-P energy: -45.574
tors. eta vs tors. theta energy: -81.882
Dist. restrs. and SS energy: 2.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -1118.472983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.472983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.484094 (E_RNA)
where:
Base-Base interactions energy: -809.790
where: short stacking energy: -330.732
Base-Backbone interact. energy: -1.170
local terms energy: -309.524030
where:
bonds (distance) C4'-P energy: -50.012
bonds (distance) P-C4' energy: -57.880
flat angles C4'-P-C4' energy: -60.628
flat angles P-C4'-P energy: -42.743
tors. eta vs tors. theta energy: -98.261
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: 10
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -979.871723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.871723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.974938 (E_RNA)
where:
Base-Base interactions energy: -717.275
where: short stacking energy: -287.743
Base-Backbone interact. energy: -1.001
local terms energy: -266.698474
where:
bonds (distance) C4'-P energy: -44.214
bonds (distance) P-C4' energy: -50.494
flat angles C4'-P-C4' energy: -68.386
flat angles P-C4'-P energy: -31.352
tors. eta vs tors. theta energy: -72.252
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -978.158845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.158845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.906506 (E_RNA)
where:
Base-Base interactions energy: -702.377
where: short stacking energy: -261.608
Base-Backbone interact. energy: -0.577
local terms energy: -279.952616
where:
bonds (distance) C4'-P energy: -52.932
bonds (distance) P-C4' energy: -61.512
flat angles C4'-P-C4' energy: -57.033
flat angles P-C4'-P energy: -34.578
tors. eta vs tors. theta energy: -73.897
Dist. restrs. and SS energy: 4.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1340.378242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.378242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.940004 (E_RNA)
where:
Base-Base interactions energy: -970.529
where: short stacking energy: -382.649
Base-Backbone interact. energy: -2.615
local terms energy: -368.795631
where:
bonds (distance) C4'-P energy: -73.531
bonds (distance) P-C4' energy: -62.473
flat angles C4'-P-C4' energy: -68.786
flat angles P-C4'-P energy: -54.608
tors. eta vs tors. theta energy: -109.398
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1284.828832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.828832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.470952 (E_RNA)
where:
Base-Base interactions energy: -915.874
where: short stacking energy: -376.385
Base-Backbone interact. energy: -0.702
local terms energy: -370.895466
where:
bonds (distance) C4'-P energy: -68.448
bonds (distance) P-C4' energy: -62.049
flat angles C4'-P-C4' energy: -81.685
flat angles P-C4'-P energy: -46.404
tors. eta vs tors. theta energy: -112.309
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: 7
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1235.444118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.444118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.150032 (E_RNA)
where:
Base-Base interactions energy: -877.757
where: short stacking energy: -365.964
Base-Backbone interact. energy: -0.535
local terms energy: -358.857787
where:
bonds (distance) C4'-P energy: -62.983
bonds (distance) P-C4' energy: -66.457
flat angles C4'-P-C4' energy: -77.279
flat angles P-C4'-P energy: -47.732
tors. eta vs tors. theta energy: -104.407
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1221.172421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.172421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.307762 (E_RNA)
where:
Base-Base interactions energy: -858.117
where: short stacking energy: -350.030
Base-Backbone interact. energy: -0.426
local terms energy: -365.780720
where:
bonds (distance) C4'-P energy: -62.805
bonds (distance) P-C4' energy: -68.299
flat angles C4'-P-C4' energy: -74.755
flat angles P-C4'-P energy: -59.407
tors. eta vs tors. theta energy: -100.514
Dist. restrs. and SS energy: 3.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -1174.507706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.507706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.772744 (E_RNA)
where:
Base-Base interactions energy: -829.545
where: short stacking energy: -346.564
Base-Backbone interact. energy: -0.593
local terms energy: -350.634890
where:
bonds (distance) C4'-P energy: -60.073
bonds (distance) P-C4' energy: -62.803
flat angles C4'-P-C4' energy: -72.943
flat angles P-C4'-P energy: -49.690
tors. eta vs tors. theta energy: -105.126
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: 6, replica: 9
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -1165.203669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.203669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.681800 (E_RNA)
where:
Base-Base interactions energy: -832.161
where: short stacking energy: -335.813
Base-Backbone interact. energy: -0.738
local terms energy: -333.782432
where:
bonds (distance) C4'-P energy: -57.142
bonds (distance) P-C4' energy: -65.080
flat angles C4'-P-C4' energy: -70.140
flat angles P-C4'-P energy: -44.422
tors. eta vs tors. theta energy: -96.999
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -1107.869684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.869684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.652246 (E_RNA)
where:
Base-Base interactions energy: -786.838
where: short stacking energy: -304.006
Base-Backbone interact. energy: -1.145
local terms energy: -321.668965
where:
bonds (distance) C4'-P energy: -62.852
bonds (distance) P-C4' energy: -56.933
flat angles C4'-P-C4' energy: -68.352
flat angles P-C4'-P energy: -43.085
tors. eta vs tors. theta energy: -90.446
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -1099.193225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.193225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.646007 (E_RNA)
where:
Base-Base interactions energy: -785.303
where: short stacking energy: -323.462
Base-Backbone interact. energy: -1.193
local terms energy: -314.149469
where:
bonds (distance) C4'-P energy: -56.803
bonds (distance) P-C4' energy: -45.481
flat angles C4'-P-C4' energy: -66.802
flat angles P-C4'-P energy: -49.596
tors. eta vs tors. theta energy: -95.467
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -971.298699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.298699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.211261 (E_RNA)
where:
Base-Base interactions energy: -684.207
where: short stacking energy: -276.670
Base-Backbone interact. energy: 0.260
local terms energy: -292.263797
where:
bonds (distance) C4'-P energy: -50.970
bonds (distance) P-C4' energy: -53.126
flat angles C4'-P-C4' energy: -66.227
flat angles P-C4'-P energy: -47.597
tors. eta vs tors. theta energy: -74.344
Dist. restrs. and SS energy: 4.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -983.718573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.718573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.733930 (E_RNA)
where:
Base-Base interactions energy: -708.859
where: short stacking energy: -261.332
Base-Backbone interact. energy: -0.671
local terms energy: -278.203954
where:
bonds (distance) C4'-P energy: -42.373
bonds (distance) P-C4' energy: -60.318
flat angles C4'-P-C4' energy: -62.129
flat angles P-C4'-P energy: -34.305
tors. eta vs tors. theta energy: -79.078
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: 1, replica: 3
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1348.042925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.042925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.058099 (E_RNA)
where:
Base-Base interactions energy: -971.165
where: short stacking energy: -392.062
Base-Backbone interact. energy: -2.358
local terms energy: -376.535075
where:
bonds (distance) C4'-P energy: -63.022
bonds (distance) P-C4' energy: -74.496
flat angles C4'-P-C4' energy: -77.518
flat angles P-C4'-P energy: -53.796
tors. eta vs tors. theta energy: -107.703
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1286.735099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.735099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.222828 (E_RNA)
where:
Base-Base interactions energy: -917.650
where: short stacking energy: -376.802
Base-Backbone interact. energy: -1.133
local terms energy: -369.439138
where:
bonds (distance) C4'-P energy: -62.870
bonds (distance) P-C4' energy: -67.471
flat angles C4'-P-C4' energy: -78.142
flat angles P-C4'-P energy: -56.144
tors. eta vs tors. theta energy: -104.812
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1245.160123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.160123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.261051 (E_RNA)
where:
Base-Base interactions energy: -891.737
where: short stacking energy: -369.984
Base-Backbone interact. energy: 0.044
local terms energy: -355.568436
where:
bonds (distance) C4'-P energy: -63.388
bonds (distance) P-C4' energy: -58.333
flat angles C4'-P-C4' energy: -73.789
flat angles P-C4'-P energy: -53.495
tors. eta vs tors. theta energy: -106.563
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1209.168693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.168693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.384531 (E_RNA)
where:
Base-Base interactions energy: -851.104
where: short stacking energy: -348.025
Base-Backbone interact. energy: -3.125
local terms energy: -357.155309
where:
bonds (distance) C4'-P energy: -57.565
bonds (distance) P-C4' energy: -64.346
flat angles C4'-P-C4' energy: -73.300
flat angles P-C4'-P energy: -54.406
tors. eta vs tors. theta energy: -107.538
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -1170.098099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.098099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.504557 (E_RNA)
where:
Base-Base interactions energy: -825.628
where: short stacking energy: -322.082
Base-Backbone interact. energy: -1.391
local terms energy: -345.485343
where:
bonds (distance) C4'-P energy: -61.458
bonds (distance) P-C4' energy: -54.688
flat angles C4'-P-C4' energy: -73.350
flat angles P-C4'-P energy: -51.414
tors. eta vs tors. theta energy: -104.575
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -1157.875228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.875228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.233978 (E_RNA)
where:
Base-Base interactions energy: -816.038
where: short stacking energy: -341.260
Base-Backbone interact. energy: 0.624
local terms energy: -344.820120
where:
bonds (distance) C4'-P energy: -60.924
bonds (distance) P-C4' energy: -66.607
flat angles C4'-P-C4' energy: -69.162
flat angles P-C4'-P energy: -46.121
tors. eta vs tors. theta energy: -102.007
Dist. restrs. and SS energy: 2.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -1104.817490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.817490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.090176 (E_RNA)
where:
Base-Base interactions energy: -792.550
where: short stacking energy: -315.161
Base-Backbone interact. energy: -1.068
local terms energy: -313.472958
where:
bonds (distance) C4'-P energy: -56.050
bonds (distance) P-C4' energy: -69.744
flat angles C4'-P-C4' energy: -62.250
flat angles P-C4'-P energy: -37.187
tors. eta vs tors. theta energy: -88.242
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -1052.015183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.015183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.758957 (E_RNA)
where:
Base-Base interactions energy: -769.385
where: short stacking energy: -298.487
Base-Backbone interact. energy: -0.524
local terms energy: -286.356844
where:
bonds (distance) C4'-P energy: -39.849
bonds (distance) P-C4' energy: -49.909
flat angles C4'-P-C4' energy: -70.583
flat angles P-C4'-P energy: -37.950
tors. eta vs tors. theta energy: -88.066
Dist. restrs. and SS energy: 2.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -1012.362958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.362958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.932788 (E_RNA)
where:
Base-Base interactions energy: -734.402
where: short stacking energy: -299.948
Base-Backbone interact. energy: 0.309
local terms energy: -281.840308
where:
bonds (distance) C4'-P energy: -44.604
bonds (distance) P-C4' energy: -58.827
flat angles C4'-P-C4' energy: -72.582
flat angles P-C4'-P energy: -27.992
tors. eta vs tors. theta energy: -77.835
Dist. restrs. and SS energy: 3.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -998.587753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.587753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.717541 (E_RNA)
where:
Base-Base interactions energy: -736.364
where: short stacking energy: -290.066
Base-Backbone interact. energy: 6.591
local terms energy: -274.438105
where:
bonds (distance) C4'-P energy: -43.126
bonds (distance) P-C4' energy: -48.269
flat angles C4'-P-C4' energy: -60.241
flat angles P-C4'-P energy: -44.411
tors. eta vs tors. theta energy: -78.391
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1338.022623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.022623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.593027 (E_RNA)
where:
Base-Base interactions energy: -960.591
where: short stacking energy: -389.285
Base-Backbone interact. energy: -2.056
local terms energy: -376.946530
where:
bonds (distance) C4'-P energy: -70.188
bonds (distance) P-C4' energy: -63.715
flat angles C4'-P-C4' energy: -77.754
flat angles P-C4'-P energy: -55.152
tors. eta vs tors. theta energy: -110.138
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1286.607078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.607078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.323723 (E_RNA)
where:
Base-Base interactions energy: -909.437
where: short stacking energy: -364.897
Base-Backbone interact. energy: -1.148
local terms energy: -378.739216
where:
bonds (distance) C4'-P energy: -74.905
bonds (distance) P-C4' energy: -74.158
flat angles C4'-P-C4' energy: -70.898
flat angles P-C4'-P energy: -50.339
tors. eta vs tors. theta energy: -108.440
Dist. restrs. and SS energy: 2.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1230.977705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.977705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.403728 (E_RNA)
where:
Base-Base interactions energy: -862.486
where: short stacking energy: -355.777
Base-Backbone interact. energy: -1.526
local terms energy: -368.407911
where:
bonds (distance) C4'-P energy: -62.338
bonds (distance) P-C4' energy: -72.906
flat angles C4'-P-C4' energy: -72.318
flat angles P-C4'-P energy: -55.679
tors. eta vs tors. theta energy: -105.167
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -1213.703601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.703601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.978242 (E_RNA)
where:
Base-Base interactions energy: -866.733
where: short stacking energy: -354.246
Base-Backbone interact. energy: -0.142
local terms energy: -349.103377
where:
bonds (distance) C4'-P energy: -66.611
bonds (distance) P-C4' energy: -64.222
flat angles C4'-P-C4' energy: -73.346
flat angles P-C4'-P energy: -40.665
tors. eta vs tors. theta energy: -104.261
Dist. restrs. and SS energy: 2.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -1194.216453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.216453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.524529 (E_RNA)
where:
Base-Base interactions energy: -849.101
where: short stacking energy: -366.945
Base-Backbone interact. energy: -1.698
local terms energy: -345.724780
where:
bonds (distance) C4'-P energy: -61.733
bonds (distance) P-C4' energy: -61.139
flat angles C4'-P-C4' energy: -62.168
flat angles P-C4'-P energy: -48.264
tors. eta vs tors. theta energy: -112.421
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -1150.954698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.954698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.646293 (E_RNA)
where:
Base-Base interactions energy: -820.599
where: short stacking energy: -326.801
Base-Backbone interact. energy: -2.389
local terms energy: -329.658419
where:
bonds (distance) C4'-P energy: -60.222
bonds (distance) P-C4' energy: -55.858
flat angles C4'-P-C4' energy: -71.006
flat angles P-C4'-P energy: -49.722
tors. eta vs tors. theta energy: -92.850
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -1105.132878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.132878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.998489 (E_RNA)
where:
Base-Base interactions energy: -786.920
where: short stacking energy: -325.732
Base-Backbone interact. energy: -0.825
local terms energy: -319.254274
where:
bonds (distance) C4'-P energy: -63.990
bonds (distance) P-C4' energy: -45.581
flat angles C4'-P-C4' energy: -71.740
flat angles P-C4'-P energy: -45.054
tors. eta vs tors. theta energy: -92.888
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -1025.058344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.058344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.171395 (E_RNA)
where:
Base-Base interactions energy: -756.320
where: short stacking energy: -295.147
Base-Backbone interact. energy: 1.050
local terms energy: -274.901075
where:
bonds (distance) C4'-P energy: -57.204
bonds (distance) P-C4' energy: -51.714
flat angles C4'-P-C4' energy: -59.121
flat angles P-C4'-P energy: -33.653
tors. eta vs tors. theta energy: -73.210
Dist. restrs. and SS energy: 5.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -1048.153217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.153217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.138751 (E_RNA)
where:
Base-Base interactions energy: -760.523
where: short stacking energy: -310.378
Base-Backbone interact. energy: 0.159
local terms energy: -292.774778
where:
bonds (distance) C4'-P energy: -50.996
bonds (distance) P-C4' energy: -51.126
flat angles C4'-P-C4' energy: -57.997
flat angles P-C4'-P energy: -45.101
tors. eta vs tors. theta energy: -87.555
Dist. restrs. and SS energy: 4.986 (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: 4
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -1032.481774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.481774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.867953 (E_RNA)
where:
Base-Base interactions energy: -753.762
where: short stacking energy: -298.052
Base-Backbone interact. energy: -1.126
local terms energy: -279.979577
where:
bonds (distance) C4'-P energy: -47.636
bonds (distance) P-C4' energy: -48.481
flat angles C4'-P-C4' energy: -60.158
flat angles P-C4'-P energy: -43.129
tors. eta vs tors. theta energy: -80.575
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1340.271446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.271446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.875221 (E_RNA)
where:
Base-Base interactions energy: -964.606
where: short stacking energy: -382.551
Base-Backbone interact. energy: -1.387
local terms energy: -375.882940
where:
bonds (distance) C4'-P energy: -62.692
bonds (distance) P-C4' energy: -64.012
flat angles C4'-P-C4' energy: -84.187
flat angles P-C4'-P energy: -58.247
tors. eta vs tors. theta energy: -106.745
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1290.591777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.591777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.985058 (E_RNA)
where:
Base-Base interactions energy: -911.827
where: short stacking energy: -379.148
Base-Backbone interact. energy: 0.984
local terms energy: -382.141953
where:
bonds (distance) C4'-P energy: -61.750
bonds (distance) P-C4' energy: -73.468
flat angles C4'-P-C4' energy: -77.320
flat angles P-C4'-P energy: -58.034
tors. eta vs tors. theta energy: -111.569
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1251.691086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.691086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.141897 (E_RNA)
where:
Base-Base interactions energy: -896.489
where: short stacking energy: -377.306
Base-Backbone interact. energy: -1.361
local terms energy: -356.291768
where:
bonds (distance) C4'-P energy: -57.504
bonds (distance) P-C4' energy: -66.950
flat angles C4'-P-C4' energy: -75.054
flat angles P-C4'-P energy: -51.455
tors. eta vs tors. theta energy: -105.329
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1209.001421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.001421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.720132 (E_RNA)
where:
Base-Base interactions energy: -859.189
where: short stacking energy: -349.611
Base-Backbone interact. energy: -1.583
local terms energy: -350.948215
where:
bonds (distance) C4'-P energy: -60.024
bonds (distance) P-C4' energy: -65.175
flat angles C4'-P-C4' energy: -75.763
flat angles P-C4'-P energy: -52.501
tors. eta vs tors. theta energy: -97.485
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: 5, replica: 9
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -1178.628181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.628181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.842343 (E_RNA)
where:
Base-Base interactions energy: -836.090
where: short stacking energy: -330.089
Base-Backbone interact. energy: 0.082
local terms energy: -344.833996
where:
bonds (distance) C4'-P energy: -66.334
bonds (distance) P-C4' energy: -63.714
flat angles C4'-P-C4' energy: -73.505
flat angles P-C4'-P energy: -49.251
tors. eta vs tors. theta energy: -92.029
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -1145.653188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.653188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.282763 (E_RNA)
where:
Base-Base interactions energy: -827.616
where: short stacking energy: -335.998
Base-Backbone interact. energy: -1.697
local terms energy: -319.969807
where:
bonds (distance) C4'-P energy: -52.125
bonds (distance) P-C4' energy: -55.172
flat angles C4'-P-C4' energy: -72.101
flat angles P-C4'-P energy: -41.450
tors. eta vs tors. theta energy: -99.122
Dist. restrs. and SS energy: 3.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -1080.109834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.109834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.694617 (E_RNA)
where:
Base-Base interactions energy: -775.326
where: short stacking energy: -325.659
Base-Backbone interact. energy: -0.693
local terms energy: -307.675288
where:
bonds (distance) C4'-P energy: -60.837
bonds (distance) P-C4' energy: -57.528
flat angles C4'-P-C4' energy: -62.966
flat angles P-C4'-P energy: -41.979
tors. eta vs tors. theta energy: -84.365
Dist. restrs. and SS energy: 3.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -1033.005021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.005021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.275329 (E_RNA)
where:
Base-Base interactions energy: -736.647
where: short stacking energy: -304.222
Base-Backbone interact. energy: 1.013
local terms energy: -303.732229
where:
bonds (distance) C4'-P energy: -55.566
bonds (distance) P-C4' energy: -50.768
flat angles C4'-P-C4' energy: -68.450
flat angles P-C4'-P energy: -42.451
tors. eta vs tors. theta energy: -86.497
Dist. restrs. and SS energy: 5.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -1073.094669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.094669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.422247 (E_RNA)
where:
Base-Base interactions energy: -796.827
where: short stacking energy: -325.869
Base-Backbone interact. energy: -0.719
local terms energy: -278.488964
where:
bonds (distance) C4'-P energy: -38.047
bonds (distance) P-C4' energy: -54.045
flat angles C4'-P-C4' energy: -65.436
flat angles P-C4'-P energy: -29.685
tors. eta vs tors. theta energy: -91.276
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -1008.901290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.901290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.077080 (E_RNA)
where:
Base-Base interactions energy: -729.337
where: short stacking energy: -278.608
Base-Backbone interact. energy: -0.716
local terms energy: -285.505957
where:
bonds (distance) C4'-P energy: -57.453
bonds (distance) P-C4' energy: -52.298
flat angles C4'-P-C4' energy: -61.080
flat angles P-C4'-P energy: -34.373
tors. eta vs tors. theta energy: -80.302
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1338.931480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.931480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.466459 (E_RNA)
where:
Base-Base interactions energy: -958.663
where: short stacking energy: -389.020
Base-Backbone interact. energy: -1.133
local terms energy: -380.671110
where:
bonds (distance) C4'-P energy: -70.935
bonds (distance) P-C4' energy: -60.481
flat angles C4'-P-C4' energy: -83.335
flat angles P-C4'-P energy: -59.317
tors. eta vs tors. theta energy: -106.603
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: 2, replica: 7
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1271.395267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.395267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.442364 (E_RNA)
where:
Base-Base interactions energy: -893.261
where: short stacking energy: -364.571
Base-Backbone interact. energy: -1.904
local terms energy: -378.277335
where:
bonds (distance) C4'-P energy: -71.259
bonds (distance) P-C4' energy: -72.314
flat angles C4'-P-C4' energy: -78.773
flat angles P-C4'-P energy: -46.880
tors. eta vs tors. theta energy: -109.050
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1264.919723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.919723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.167430 (E_RNA)
where:
Base-Base interactions energy: -889.449
where: short stacking energy: -363.418
Base-Backbone interact. energy: -0.327
local terms energy: -378.391479
where:
bonds (distance) C4'-P energy: -66.076
bonds (distance) P-C4' energy: -66.116
flat angles C4'-P-C4' energy: -76.275
flat angles P-C4'-P energy: -57.712
tors. eta vs tors. theta energy: -112.212
Dist. restrs. and SS energy: 3.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1221.833730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.833730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.738472 (E_RNA)
where:
Base-Base interactions energy: -853.743
where: short stacking energy: -364.582
Base-Backbone interact. energy: 0.246
local terms energy: -371.241241
where:
bonds (distance) C4'-P energy: -74.660
bonds (distance) P-C4' energy: -64.295
flat angles C4'-P-C4' energy: -69.099
flat angles P-C4'-P energy: -56.095
tors. eta vs tors. theta energy: -107.092
Dist. restrs. and SS energy: 2.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -1166.895514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.895514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.723187 (E_RNA)
where:
Base-Base interactions energy: -828.412
where: short stacking energy: -348.564
Base-Backbone interact. energy: 0.212
local terms energy: -341.373061
where:
bonds (distance) C4'-P energy: -56.606
bonds (distance) P-C4' energy: -72.318
flat angles C4'-P-C4' energy: -70.491
flat angles P-C4'-P energy: -42.878
tors. eta vs tors. theta energy: -99.081
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -1159.933152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.933152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.317413 (E_RNA)
where:
Base-Base interactions energy: -828.668
where: short stacking energy: -338.564
Base-Backbone interact. energy: -0.726
local terms energy: -331.922662
where:
bonds (distance) C4'-P energy: -48.635
bonds (distance) P-C4' energy: -65.578
flat angles C4'-P-C4' energy: -71.031
flat angles P-C4'-P energy: -48.555
tors. eta vs tors. theta energy: -98.124
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -1095.199287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.199287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.786066 (E_RNA)
where:
Base-Base interactions energy: -785.377
where: short stacking energy: -310.619
Base-Backbone interact. energy: -0.477
local terms energy: -311.931887
where:
bonds (distance) C4'-P energy: -43.620
bonds (distance) P-C4' energy: -72.127
flat angles C4'-P-C4' energy: -61.426
flat angles P-C4'-P energy: -48.768
tors. eta vs tors. theta energy: -85.991
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -1086.322623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.322623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.281793 (E_RNA)
where:
Base-Base interactions energy: -762.986
where: short stacking energy: -305.332
Base-Backbone interact. energy: -1.281
local terms energy: -324.015160
where:
bonds (distance) C4'-P energy: -64.660
bonds (distance) P-C4' energy: -59.452
flat angles C4'-P-C4' energy: -67.684
flat angles P-C4'-P energy: -40.176
tors. eta vs tors. theta energy: -92.044
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: 10
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -1024.040051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.040051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.177744 (E_RNA)
where:
Base-Base interactions energy: -740.108
where: short stacking energy: -283.841
Base-Backbone interact. energy: 2.867
local terms energy: -290.937155
where:
bonds (distance) C4'-P energy: -49.932
bonds (distance) P-C4' energy: -61.886
flat angles C4'-P-C4' energy: -65.076
flat angles P-C4'-P energy: -32.161
tors. eta vs tors. theta energy: -81.882
Dist. restrs. and SS energy: 4.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -996.806613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.806613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.756529 (E_RNA)
where:
Base-Base interactions energy: -717.750
where: short stacking energy: -286.877
Base-Backbone interact. energy: -0.822
local terms energy: -280.185077
where:
bonds (distance) C4'-P energy: -45.569
bonds (distance) P-C4' energy: -52.785
flat angles C4'-P-C4' energy: -64.889
flat angles P-C4'-P energy: -44.891
tors. eta vs tors. theta energy: -72.051
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1340.313979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.313979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.554225 (E_RNA)
where:
Base-Base interactions energy: -963.975
where: short stacking energy: -387.603
Base-Backbone interact. energy: -4.181
local terms energy: -374.398042
where:
bonds (distance) C4'-P energy: -66.725
bonds (distance) P-C4' energy: -64.912
flat angles C4'-P-C4' energy: -76.155
flat angles P-C4'-P energy: -53.568
tors. eta vs tors. theta energy: -113.038
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1273.652856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.652856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.151672 (E_RNA)
where:
Base-Base interactions energy: -883.558
where: short stacking energy: -374.411
Base-Backbone interact. energy: -0.239
local terms energy: -391.354018
where:
bonds (distance) C4'-P energy: -68.000
bonds (distance) P-C4' energy: -71.837
flat angles C4'-P-C4' energy: -81.287
flat angles P-C4'-P energy: -54.408
tors. eta vs tors. theta energy: -115.822
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: 3, replica: 1
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1262.807494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.807494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.217870 (E_RNA)
where:
Base-Base interactions energy: -897.045
where: short stacking energy: -368.906
Base-Backbone interact. energy: -0.586
local terms energy: -367.586978
where:
bonds (distance) C4'-P energy: -58.492
bonds (distance) P-C4' energy: -65.032
flat angles C4'-P-C4' energy: -80.372
flat angles P-C4'-P energy: -52.342
tors. eta vs tors. theta energy: -111.349
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1201.634924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.634924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.984752 (E_RNA)
where:
Base-Base interactions energy: -844.025
where: short stacking energy: -349.054
Base-Backbone interact. energy: 0.061
local terms energy: -359.019974
where:
bonds (distance) C4'-P energy: -62.100
bonds (distance) P-C4' energy: -62.018
flat angles C4'-P-C4' energy: -74.335
flat angles P-C4'-P energy: -53.155
tors. eta vs tors. theta energy: -107.411
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: 2
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -1183.335420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.335420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.638256 (E_RNA)
where:
Base-Base interactions energy: -836.316
where: short stacking energy: -339.832
Base-Backbone interact. energy: 0.218
local terms energy: -349.540714
where:
bonds (distance) C4'-P energy: -63.186
bonds (distance) P-C4' energy: -65.083
flat angles C4'-P-C4' energy: -76.628
flat angles P-C4'-P energy: -37.698
tors. eta vs tors. theta energy: -106.946
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -1140.199539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.199539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.403437 (E_RNA)
where:
Base-Base interactions energy: -831.645
where: short stacking energy: -336.597
Base-Backbone interact. energy: -1.500
local terms energy: -311.149361
where:
bonds (distance) C4'-P energy: -43.621
bonds (distance) P-C4' energy: -61.496
flat angles C4'-P-C4' energy: -73.255
flat angles P-C4'-P energy: -33.040
tors. eta vs tors. theta energy: -99.738
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -1108.326434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.326434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.635982 (E_RNA)
where:
Base-Base interactions energy: -796.880
where: short stacking energy: -315.670
Base-Backbone interact. energy: -1.802
local terms energy: -314.398821
where:
bonds (distance) C4'-P energy: -46.403
bonds (distance) P-C4' energy: -62.948
flat angles C4'-P-C4' energy: -73.213
flat angles P-C4'-P energy: -34.104
tors. eta vs tors. theta energy: -97.731
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -1076.320305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.320305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.760259 (E_RNA)
where:
Base-Base interactions energy: -775.142
where: short stacking energy: -321.628
Base-Backbone interact. energy: -0.081
local terms energy: -303.537295
where:
bonds (distance) C4'-P energy: -46.783
bonds (distance) P-C4' energy: -51.374
flat angles C4'-P-C4' energy: -77.871
flat angles P-C4'-P energy: -35.054
tors. eta vs tors. theta energy: -92.454
Dist. restrs. and SS energy: 2.440 (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: 4
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -1037.171868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.171868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.528279 (E_RNA)
where:
Base-Base interactions energy: -756.289
where: short stacking energy: -314.772
Base-Backbone interact. energy: 0.942
local terms energy: -287.180613
where:
bonds (distance) C4'-P energy: -52.672
bonds (distance) P-C4' energy: -54.091
flat angles C4'-P-C4' energy: -61.294
flat angles P-C4'-P energy: -39.670
tors. eta vs tors. theta energy: -79.454
Dist. restrs. and SS energy: 5.356 (S_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: 370
Temperature: 1.350000
Total energy: -1011.735062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.735062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.651333 (E_RNA)
where:
Base-Base interactions energy: -727.398
where: short stacking energy: -288.920
Base-Backbone interact. energy: -2.204
local terms energy: -286.048940
where:
bonds (distance) C4'-P energy: -53.133
bonds (distance) P-C4' energy: -44.292
flat angles C4'-P-C4' energy: -67.903
flat angles P-C4'-P energy: -43.910
tors. eta vs tors. theta energy: -76.811
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1343.024746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.024746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.237018 (E_RNA)
where:
Base-Base interactions energy: -971.141
where: short stacking energy: -388.898
Base-Backbone interact. energy: -0.960
local terms energy: -373.136004
where:
bonds (distance) C4'-P energy: -67.643
bonds (distance) P-C4' energy: -67.527
flat angles C4'-P-C4' energy: -80.051
flat angles P-C4'-P energy: -51.581
tors. eta vs tors. theta energy: -106.334
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1273.376686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.376686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.214670 (E_RNA)
where:
Base-Base interactions energy: -878.299
where: short stacking energy: -363.169
Base-Backbone interact. energy: -1.741
local terms energy: -395.175027
where:
bonds (distance) C4'-P energy: -71.140
bonds (distance) P-C4' energy: -68.010
flat angles C4'-P-C4' energy: -84.123
flat angles P-C4'-P energy: -56.825
tors. eta vs tors. theta energy: -115.078
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1266.486060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.486060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.733704 (E_RNA)
where:
Base-Base interactions energy: -895.071
where: short stacking energy: -364.954
Base-Backbone interact. energy: -3.000
local terms energy: -370.662816
where:
bonds (distance) C4'-P energy: -73.321
bonds (distance) P-C4' energy: -64.372
flat angles C4'-P-C4' energy: -73.941
flat angles P-C4'-P energy: -44.966
tors. eta vs tors. theta energy: -114.063
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1221.837417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.837417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.849995 (E_RNA)
where:
Base-Base interactions energy: -861.836
where: short stacking energy: -351.982
Base-Backbone interact. energy: -0.328
local terms energy: -361.686243
where:
bonds (distance) C4'-P energy: -62.920
bonds (distance) P-C4' energy: -66.248
flat angles C4'-P-C4' energy: -76.884
flat angles P-C4'-P energy: -52.953
tors. eta vs tors. theta energy: -102.681
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -1184.031029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.031029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.168883 (E_RNA)
where:
Base-Base interactions energy: -827.987
where: short stacking energy: -323.457
Base-Backbone interact. energy: -0.904
local terms energy: -356.278023
where:
bonds (distance) C4'-P energy: -67.571
bonds (distance) P-C4' energy: -67.773
flat angles C4'-P-C4' energy: -75.970
flat angles P-C4'-P energy: -45.188
tors. eta vs tors. theta energy: -99.776
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -1158.788809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.788809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.272543 (E_RNA)
where:
Base-Base interactions energy: -819.537
where: short stacking energy: -330.171
Base-Backbone interact. energy: -2.589
local terms energy: -338.146735
where:
bonds (distance) C4'-P energy: -52.299
bonds (distance) P-C4' energy: -62.659
flat angles C4'-P-C4' energy: -72.229
flat angles P-C4'-P energy: -57.551
tors. eta vs tors. theta energy: -93.409
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -1124.179847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.179847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.583633 (E_RNA)
where:
Base-Base interactions energy: -807.931
where: short stacking energy: -332.566
Base-Backbone interact. energy: -1.970
local terms energy: -317.683338
where:
bonds (distance) C4'-P energy: -58.283
bonds (distance) P-C4' energy: -52.957
flat angles C4'-P-C4' energy: -72.341
flat angles P-C4'-P energy: -40.555
tors. eta vs tors. theta energy: -93.548
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: 8, replica: 8
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -1086.977934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.977934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.476548 (E_RNA)
where:
Base-Base interactions energy: -794.262
where: short stacking energy: -322.080
Base-Backbone interact. energy: -0.845
local terms energy: -293.369643
where:
bonds (distance) C4'-P energy: -55.851
bonds (distance) P-C4' energy: -50.618
flat angles C4'-P-C4' energy: -70.313
flat angles P-C4'-P energy: -29.859
tors. eta vs tors. theta energy: -86.728
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: 9, replica: 4
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -1058.603894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.603894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.173662 (E_RNA)
where:
Base-Base interactions energy: -763.354
where: short stacking energy: -312.980
Base-Backbone interact. energy: 0.614
local terms energy: -306.639512
where:
bonds (distance) C4'-P energy: -56.131
bonds (distance) P-C4' energy: -46.246
flat angles C4'-P-C4' energy: -75.297
flat angles P-C4'-P energy: -43.664
tors. eta vs tors. theta energy: -85.301
Dist. restrs. and SS energy: 10.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -1006.803160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.803160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.754122 (E_RNA)
where:
Base-Base interactions energy: -726.854
where: short stacking energy: -273.957
Base-Backbone interact. energy: -0.540
local terms energy: -285.360180
where:
bonds (distance) C4'-P energy: -58.970
bonds (distance) P-C4' energy: -47.637
flat angles C4'-P-C4' energy: -66.715
flat angles P-C4'-P energy: -40.962
tors. eta vs tors. theta energy: -71.077
Dist. restrs. and SS energy: 5.951 (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: 3
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1339.607265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.607265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.155563 (E_RNA)
where:
Base-Base interactions energy: -972.710
where: short stacking energy: -377.717
Base-Backbone interact. energy: -2.639
local terms energy: -365.807011
where:
bonds (distance) C4'-P energy: -72.104
bonds (distance) P-C4' energy: -52.955
flat angles C4'-P-C4' energy: -82.690
flat angles P-C4'-P energy: -50.865
tors. eta vs tors. theta energy: -107.193
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: 2, replica: 7
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1272.781140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.781140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.498764 (E_RNA)
where:
Base-Base interactions energy: -894.832
where: short stacking energy: -380.685
Base-Backbone interact. energy: -0.535
local terms energy: -379.132047
where:
bonds (distance) C4'-P energy: -67.773
bonds (distance) P-C4' energy: -69.961
flat angles C4'-P-C4' energy: -79.768
flat angles P-C4'-P energy: -51.754
tors. eta vs tors. theta energy: -109.876
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1275.541959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.541959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.694241 (E_RNA)
where:
Base-Base interactions energy: -903.139
where: short stacking energy: -387.980
Base-Backbone interact. energy: -0.802
local terms energy: -372.753266
where:
bonds (distance) C4'-P energy: -73.437
bonds (distance) P-C4' energy: -53.628
flat angles C4'-P-C4' energy: -76.825
flat angles P-C4'-P energy: -57.136
tors. eta vs tors. theta energy: -111.727
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: 4, replica: 1
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1230.215578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.215578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.796013 (E_RNA)
where:
Base-Base interactions energy: -879.182
where: short stacking energy: -349.901
Base-Backbone interact. energy: -2.080
local terms energy: -351.534571
where:
bonds (distance) C4'-P energy: -62.037
bonds (distance) P-C4' energy: -57.962
flat angles C4'-P-C4' energy: -72.218
flat angles P-C4'-P energy: -52.553
tors. eta vs tors. theta energy: -106.765
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: 5, replica: 2
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -1182.209314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.209314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.233686 (E_RNA)
where:
Base-Base interactions energy: -835.059
where: short stacking energy: -347.447
Base-Backbone interact. energy: -0.530
local terms energy: -348.645245
where:
bonds (distance) C4'-P energy: -69.550
bonds (distance) P-C4' energy: -65.033
flat angles C4'-P-C4' energy: -70.625
flat angles P-C4'-P energy: -44.138
tors. eta vs tors. theta energy: -99.299
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: 6, replica: 6
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -1176.991887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.991887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.480315 (E_RNA)
where:
Base-Base interactions energy: -829.369
where: short stacking energy: -334.741
Base-Backbone interact. energy: -1.826
local terms energy: -353.062547
where:
bonds (distance) C4'-P energy: -67.894
bonds (distance) P-C4' energy: -55.162
flat angles C4'-P-C4' energy: -76.651
flat angles P-C4'-P energy: -54.110
tors. eta vs tors. theta energy: -99.246
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.777 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -1119.999238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.999238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.611017 (E_RNA)
where:
Base-Base interactions energy: -805.651
where: short stacking energy: -329.869
Base-Backbone interact. energy: -1.013
local terms energy: -315.947510
where:
bonds (distance) C4'-P energy: -50.857
bonds (distance) P-C4' energy: -48.958
flat angles C4'-P-C4' energy: -72.317
flat angles P-C4'-P energy: -50.485
tors. eta vs tors. theta energy: -93.331
Dist. restrs. and SS energy: 2.612 (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: 8
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -1061.372516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.372516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.078180 (E_RNA)
where:
Base-Base interactions energy: -765.383
where: short stacking energy: -297.000
Base-Backbone interact. energy: -0.958
local terms energy: -297.737763
where:
bonds (distance) C4'-P energy: -54.261
bonds (distance) P-C4' energy: -51.126
flat angles C4'-P-C4' energy: -67.570
flat angles P-C4'-P energy: -42.359
tors. eta vs tors. theta energy: -82.421
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: 9, replica: 10
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -1020.252673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.252673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.536600 (E_RNA)
where:
Base-Base interactions energy: -751.726
where: short stacking energy: -290.686
Base-Backbone interact. energy: 2.283
local terms energy: -273.093336
where:
bonds (distance) C4'-P energy: -38.285
bonds (distance) P-C4' energy: -51.097
flat angles C4'-P-C4' energy: -69.520
flat angles P-C4'-P energy: -31.095
tors. eta vs tors. theta energy: -83.096
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: 10, replica: 4
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -1002.067041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.067041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.892931 (E_RNA)
where:
Base-Base interactions energy: -726.892
where: short stacking energy: -286.286
Base-Backbone interact. energy: 0.484
local terms energy: -279.484295
where:
bonds (distance) C4'-P energy: -44.872
bonds (distance) P-C4' energy: -48.659
flat angles C4'-P-C4' energy: -60.311
flat angles P-C4'-P energy: -48.192
tors. eta vs tors. theta energy: -77.451
Dist. restrs. and SS energy: 3.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1335.767055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.767055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.553983 (E_RNA)
where:
Base-Base interactions energy: -965.469
where: short stacking energy: -377.609
Base-Backbone interact. energy: -0.818
local terms energy: -371.266784
where:
bonds (distance) C4'-P energy: -61.604
bonds (distance) P-C4' energy: -67.074
flat angles C4'-P-C4' energy: -80.505
flat angles P-C4'-P energy: -53.693
tors. eta vs tors. theta energy: -108.391
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1279.153085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.153085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.485579 (E_RNA)
where:
Base-Base interactions energy: -894.317
where: short stacking energy: -369.608
Base-Backbone interact. energy: -0.809
local terms energy: -385.359411
where:
bonds (distance) C4'-P energy: -76.576
bonds (distance) P-C4' energy: -58.756
flat angles C4'-P-C4' energy: -81.669
flat angles P-C4'-P energy: -58.897
tors. eta vs tors. theta energy: -109.461
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1239.819518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.819518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.951984 (E_RNA)
where:
Base-Base interactions energy: -881.124
where: short stacking energy: -373.223
Base-Backbone interact. energy: 0.704
local terms energy: -361.531138
where:
bonds (distance) C4'-P energy: -58.600
bonds (distance) P-C4' energy: -54.067
flat angles C4'-P-C4' energy: -80.923
flat angles P-C4'-P energy: -56.217
tors. eta vs tors. theta energy: -111.724
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: 4, replica: 1
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1250.586837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.586837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.925504 (E_RNA)
where:
Base-Base interactions energy: -887.262
where: short stacking energy: -370.588
Base-Backbone interact. energy: -0.354
local terms energy: -365.457152
where:
bonds (distance) C4'-P energy: -60.888
bonds (distance) P-C4' energy: -68.001
flat angles C4'-P-C4' energy: -71.048
flat angles P-C4'-P energy: -59.283
tors. eta vs tors. theta energy: -106.238
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -1182.404879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.404879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.239497 (E_RNA)
where:
Base-Base interactions energy: -849.899
where: short stacking energy: -322.753
Base-Backbone interact. energy: -0.362
local terms energy: -333.978920
where:
bonds (distance) C4'-P energy: -50.129
bonds (distance) P-C4' energy: -63.405
flat angles C4'-P-C4' energy: -76.591
flat angles P-C4'-P energy: -54.610
tors. eta vs tors. theta energy: -89.244
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -1160.054707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.054707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.844328 (E_RNA)
where:
Base-Base interactions energy: -835.424
where: short stacking energy: -334.753
Base-Backbone interact. energy: -2.082
local terms energy: -324.337994
where:
bonds (distance) C4'-P energy: -62.945
bonds (distance) P-C4' energy: -51.030
flat angles C4'-P-C4' energy: -70.689
flat angles P-C4'-P energy: -46.809
tors. eta vs tors. theta energy: -92.866
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -1114.365503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.365503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.849451 (E_RNA)
where:
Base-Base interactions energy: -811.939
where: short stacking energy: -323.008
Base-Backbone interact. energy: -0.856
local terms energy: -304.053920
where:
bonds (distance) C4'-P energy: -54.071
bonds (distance) P-C4' energy: -51.439
flat angles C4'-P-C4' energy: -64.273
flat angles P-C4'-P energy: -41.283
tors. eta vs tors. theta energy: -92.987
Dist. restrs. and SS energy: 2.484 (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: 8
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -1114.312456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.312456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.329256 (E_RNA)
where:
Base-Base interactions energy: -794.064
where: short stacking energy: -329.135
Base-Backbone interact. energy: 1.109
local terms energy: -324.374897
where:
bonds (distance) C4'-P energy: -52.736
bonds (distance) P-C4' energy: -60.440
flat angles C4'-P-C4' energy: -69.830
flat angles P-C4'-P energy: -46.183
tors. eta vs tors. theta energy: -95.185
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -1018.262733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.262733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.684731 (E_RNA)
where:
Base-Base interactions energy: -745.564
where: short stacking energy: -299.134
Base-Backbone interact. energy: -1.539
local terms energy: -275.582188
where:
bonds (distance) C4'-P energy: -46.269
bonds (distance) P-C4' energy: -50.923
flat angles C4'-P-C4' energy: -55.412
flat angles P-C4'-P energy: -43.459
tors. eta vs tors. theta energy: -79.519
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: 10, replica: 4
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -1039.555428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.555428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.142236 (E_RNA)
where:
Base-Base interactions energy: -753.903
where: short stacking energy: -293.846
Base-Backbone interact. energy: 0.736
local terms energy: -287.975479
where:
bonds (distance) C4'-P energy: -55.203
bonds (distance) P-C4' energy: -44.675
flat angles C4'-P-C4' energy: -70.006
flat angles P-C4'-P energy: -36.412
tors. eta vs tors. theta energy: -81.680
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1356.168205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.168205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.723586 (E_RNA)
where:
Base-Base interactions energy: -972.700
where: short stacking energy: -400.417
Base-Backbone interact. energy: -0.870
local terms energy: -384.153149
where:
bonds (distance) C4'-P energy: -66.751
bonds (distance) P-C4' energy: -67.712
flat angles C4'-P-C4' energy: -79.664
flat angles P-C4'-P energy: -60.477
tors. eta vs tors. theta energy: -109.549
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1292.813157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.813157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.466816 (E_RNA)
where:
Base-Base interactions energy: -902.778
where: short stacking energy: -379.795
Base-Backbone interact. energy: -0.236
local terms energy: -392.453769
where:
bonds (distance) C4'-P energy: -72.787
bonds (distance) P-C4' energy: -66.717
flat angles C4'-P-C4' energy: -82.670
flat angles P-C4'-P energy: -58.555
tors. eta vs tors. theta energy: -111.725
Dist. restrs. and SS energy: 2.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1233.074334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.074334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.559110 (E_RNA)
where:
Base-Base interactions energy: -867.139
where: short stacking energy: -361.808
Base-Backbone interact. energy: 0.811
local terms energy: -368.230438
where:
bonds (distance) C4'-P energy: -68.169
bonds (distance) P-C4' energy: -63.848
flat angles C4'-P-C4' energy: -76.083
flat angles P-C4'-P energy: -55.011
tors. eta vs tors. theta energy: -105.119
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -1218.621948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.621948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.042082 (E_RNA)
where:
Base-Base interactions energy: -867.203
where: short stacking energy: -337.236
Base-Backbone interact. energy: 0.925
local terms energy: -356.764001
where:
bonds (distance) C4'-P energy: -71.122
bonds (distance) P-C4' energy: -65.835
flat angles C4'-P-C4' energy: -70.363
flat angles P-C4'-P energy: -53.984
tors. eta vs tors. theta energy: -95.460
Dist. restrs. and SS energy: 4.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1180.597434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.597434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.820486 (E_RNA)
where:
Base-Base interactions energy: -846.594
where: short stacking energy: -346.250
Base-Backbone interact. energy: -0.874
local terms energy: -334.753005
where:
bonds (distance) C4'-P energy: -57.778
bonds (distance) P-C4' energy: -57.896
flat angles C4'-P-C4' energy: -72.717
flat angles P-C4'-P energy: -45.029
tors. eta vs tors. theta energy: -101.333
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -1141.520361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.520361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.461861 (E_RNA)
where:
Base-Base interactions energy: -803.357
where: short stacking energy: -327.343
Base-Backbone interact. energy: -0.606
local terms energy: -339.498403
where:
bonds (distance) C4'-P energy: -57.699
bonds (distance) P-C4' energy: -59.065
flat angles C4'-P-C4' energy: -63.167
flat angles P-C4'-P energy: -55.292
tors. eta vs tors. theta energy: -104.276
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -1123.490480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.490480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.095899 (E_RNA)
where:
Base-Base interactions energy: -810.793
where: short stacking energy: -326.127
Base-Backbone interact. energy: -0.957
local terms energy: -313.346364
where:
bonds (distance) C4'-P energy: -54.079
bonds (distance) P-C4' energy: -54.504
flat angles C4'-P-C4' energy: -74.205
flat angles P-C4'-P energy: -39.978
tors. eta vs tors. theta energy: -90.580
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: 5
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -1111.203197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.203197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.258668 (E_RNA)
where:
Base-Base interactions energy: -802.093
where: short stacking energy: -341.992
Base-Backbone interact. energy: 3.782
local terms energy: -316.040925
where:
bonds (distance) C4'-P energy: -45.067
bonds (distance) P-C4' energy: -61.298
flat angles C4'-P-C4' energy: -70.998
flat angles P-C4'-P energy: -37.442
tors. eta vs tors. theta energy: -101.236
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -1032.495811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.495811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.419699 (E_RNA)
where:
Base-Base interactions energy: -753.654
where: short stacking energy: -304.112
Base-Backbone interact. energy: 5.392
local terms energy: -289.157679
where:
bonds (distance) C4'-P energy: -50.983
bonds (distance) P-C4' energy: -52.104
flat angles C4'-P-C4' energy: -63.629
flat angles P-C4'-P energy: -45.810
tors. eta vs tors. theta energy: -76.631
Dist. restrs. and SS energy: 4.924 (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: 4
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -1078.011066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.011066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.453138 (E_RNA)
where:
Base-Base interactions energy: -759.218
where: short stacking energy: -327.050
Base-Backbone interact. energy: 1.305
local terms energy: -322.540287
where:
bonds (distance) C4'-P energy: -56.670
bonds (distance) P-C4' energy: -71.351
flat angles C4'-P-C4' energy: -64.738
flat angles P-C4'-P energy: -41.670
tors. eta vs tors. theta energy: -88.111
Dist. restrs. and SS energy: 2.442 (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: 3
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1343.617894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.617894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.003026 (E_RNA)
where:
Base-Base interactions energy: -973.495
where: short stacking energy: -386.400
Base-Backbone interact. energy: -1.804
local terms energy: -369.703645
where:
bonds (distance) C4'-P energy: -59.538
bonds (distance) P-C4' energy: -66.957
flat angles C4'-P-C4' energy: -79.008
flat angles P-C4'-P energy: -54.360
tors. eta vs tors. theta energy: -109.839
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: 2, replica: 7
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1275.965396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.965396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.329445 (E_RNA)
where:
Base-Base interactions energy: -914.650
where: short stacking energy: -391.453
Base-Backbone interact. energy: -0.076
local terms energy: -362.602679
where:
bonds (distance) C4'-P energy: -57.914
bonds (distance) P-C4' energy: -59.993
flat angles C4'-P-C4' energy: -78.141
flat angles P-C4'-P energy: -56.096
tors. eta vs tors. theta energy: -110.458
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1244.385428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.385428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.088771 (E_RNA)
where:
Base-Base interactions energy: -879.224
where: short stacking energy: -382.454
Base-Backbone interact. energy: -0.335
local terms energy: -366.529592
where:
bonds (distance) C4'-P energy: -65.735
bonds (distance) P-C4' energy: -62.352
flat angles C4'-P-C4' energy: -79.666
flat angles P-C4'-P energy: -47.182
tors. eta vs tors. theta energy: -111.595
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: 4, replica: 6
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1213.435744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.435744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.179322 (E_RNA)
where:
Base-Base interactions energy: -866.902
where: short stacking energy: -356.453
Base-Backbone interact. energy: 1.626
local terms energy: -349.902684
where:
bonds (distance) C4'-P energy: -57.339
bonds (distance) P-C4' energy: -68.914
flat angles C4'-P-C4' energy: -75.469
flat angles P-C4'-P energy: -42.331
tors. eta vs tors. theta energy: -105.850
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -1204.794532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.794532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.398565 (E_RNA)
where:
Base-Base interactions energy: -870.622
where: short stacking energy: -349.128
Base-Backbone interact. energy: 0.247
local terms energy: -343.023735
where:
bonds (distance) C4'-P energy: -57.998
bonds (distance) P-C4' energy: -58.245
flat angles C4'-P-C4' energy: -71.565
flat angles P-C4'-P energy: -49.066
tors. eta vs tors. theta energy: -106.150
Dist. restrs. and SS energy: 8.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -1170.653625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.653625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.049061 (E_RNA)
where:
Base-Base interactions energy: -837.814
where: short stacking energy: -339.522
Base-Backbone interact. energy: -0.367
local terms energy: -334.868044
where:
bonds (distance) C4'-P energy: -49.049
bonds (distance) P-C4' energy: -51.138
flat angles C4'-P-C4' energy: -80.822
flat angles P-C4'-P energy: -47.402
tors. eta vs tors. theta energy: -106.457
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -1101.161131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.161131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.246412 (E_RNA)
where:
Base-Base interactions energy: -785.137
where: short stacking energy: -321.776
Base-Backbone interact. energy: -0.579
local terms energy: -321.531256
where:
bonds (distance) C4'-P energy: -49.825
bonds (distance) P-C4' energy: -65.191
flat angles C4'-P-C4' energy: -68.153
flat angles P-C4'-P energy: -39.290
tors. eta vs tors. theta energy: -99.073
Dist. restrs. and SS energy: 6.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -1081.928532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.928532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.676434 (E_RNA)
where:
Base-Base interactions energy: -777.876
where: short stacking energy: -305.566
Base-Backbone interact. energy: -1.932
local terms energy: -303.960568
where:
bonds (distance) C4'-P energy: -52.984
bonds (distance) P-C4' energy: -57.809
flat angles C4'-P-C4' energy: -72.081
flat angles P-C4'-P energy: -31.589
tors. eta vs tors. theta energy: -89.498
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -977.825829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.825829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.745477 (E_RNA)
where:
Base-Base interactions energy: -704.989
where: short stacking energy: -280.854
Base-Backbone interact. energy: 1.840
local terms energy: -283.596189
where:
bonds (distance) C4'-P energy: -49.559
bonds (distance) P-C4' energy: -52.920
flat angles C4'-P-C4' energy: -73.065
flat angles P-C4'-P energy: -41.500
tors. eta vs tors. theta energy: -66.552
Dist. restrs. and SS energy: 8.920 (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: 4
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -1033.491865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.491865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.998700 (E_RNA)
where:
Base-Base interactions energy: -745.775
where: short stacking energy: -305.699
Base-Backbone interact. energy: 2.404
local terms energy: -292.628265
where:
bonds (distance) C4'-P energy: -50.194
bonds (distance) P-C4' energy: -54.319
flat angles C4'-P-C4' energy: -64.794
flat angles P-C4'-P energy: -38.556
tors. eta vs tors. theta energy: -84.766
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: 1, replica: 3
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1339.064315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.064315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.339763 (E_RNA)
where:
Base-Base interactions energy: -957.126
where: short stacking energy: -386.462
Base-Backbone interact. energy: -2.706
local terms energy: -381.506893
where:
bonds (distance) C4'-P energy: -62.546
bonds (distance) P-C4' energy: -72.049
flat angles C4'-P-C4' energy: -84.469
flat angles P-C4'-P energy: -52.061
tors. eta vs tors. theta energy: -110.382
Dist. restrs. and SS energy: 2.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1289.824445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.824445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.527692 (E_RNA)
where:
Base-Base interactions energy: -902.755
where: short stacking energy: -385.779
Base-Backbone interact. energy: -0.846
local terms energy: -387.926607
where:
bonds (distance) C4'-P energy: -66.021
bonds (distance) P-C4' energy: -71.048
flat angles C4'-P-C4' energy: -78.877
flat angles P-C4'-P energy: -54.934
tors. eta vs tors. theta energy: -117.046
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: 6
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1249.663446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.663446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.085961 (E_RNA)
where:
Base-Base interactions energy: -909.075
where: short stacking energy: -381.181
Base-Backbone interact. energy: -1.125
local terms energy: -341.264078
where:
bonds (distance) C4'-P energy: -47.231
bonds (distance) P-C4' energy: -62.340
flat angles C4'-P-C4' energy: -83.681
flat angles P-C4'-P energy: -47.288
tors. eta vs tors. theta energy: -100.724
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1220.200085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.200085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.017401 (E_RNA)
where:
Base-Base interactions energy: -881.396
where: short stacking energy: -356.168
Base-Backbone interact. energy: -0.909
local terms energy: -340.712405
where:
bonds (distance) C4'-P energy: -63.092
bonds (distance) P-C4' energy: -54.982
flat angles C4'-P-C4' energy: -72.157
flat angles P-C4'-P energy: -52.063
tors. eta vs tors. theta energy: -98.419
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: 5, replica: 1
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1192.166775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.166775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.677450 (E_RNA)
where:
Base-Base interactions energy: -854.025
where: short stacking energy: -343.918
Base-Backbone interact. energy: -2.304
local terms energy: -338.348769
where:
bonds (distance) C4'-P energy: -57.103
bonds (distance) P-C4' energy: -54.844
flat angles C4'-P-C4' energy: -78.828
flat angles P-C4'-P energy: -49.351
tors. eta vs tors. theta energy: -98.222
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -1146.491619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.491619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.998699 (E_RNA)
where:
Base-Base interactions energy: -819.525
where: short stacking energy: -332.837
Base-Backbone interact. energy: -0.987
local terms energy: -328.487199
where:
bonds (distance) C4'-P energy: -55.452
bonds (distance) P-C4' energy: -65.256
flat angles C4'-P-C4' energy: -66.879
flat angles P-C4'-P energy: -41.853
tors. eta vs tors. theta energy: -99.048
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: 7, replica: 8
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -1103.508087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.508087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.550694 (E_RNA)
where:
Base-Base interactions energy: -792.734
where: short stacking energy: -309.414
Base-Backbone interact. energy: 1.415
local terms energy: -313.231591
where:
bonds (distance) C4'-P energy: -36.866
bonds (distance) P-C4' energy: -65.478
flat angles C4'-P-C4' energy: -70.336
flat angles P-C4'-P energy: -51.124
tors. eta vs tors. theta energy: -89.428
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -1069.491706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.491706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.028577 (E_RNA)
where:
Base-Base interactions energy: -771.698
where: short stacking energy: -304.733
Base-Backbone interact. energy: -1.763
local terms energy: -298.567013
where:
bonds (distance) C4'-P energy: -38.214
bonds (distance) P-C4' energy: -57.788
flat angles C4'-P-C4' energy: -71.281
flat angles P-C4'-P energy: -46.262
tors. eta vs tors. theta energy: -85.022
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -1054.558781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.558781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.273082 (E_RNA)
where:
Base-Base interactions energy: -763.304
where: short stacking energy: -307.374
Base-Backbone interact. energy: -0.923
local terms energy: -294.924613
where:
bonds (distance) C4'-P energy: -55.256
bonds (distance) P-C4' energy: -57.176
flat angles C4'-P-C4' energy: -63.884
flat angles P-C4'-P energy: -35.256
tors. eta vs tors. theta energy: -83.352
Dist. restrs. and SS energy: 3.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -984.771907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.771907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.054281 (E_RNA)
where:
Base-Base interactions energy: -712.352
where: short stacking energy: -281.324
Base-Backbone interact. energy: -0.916
local terms energy: -276.786313
where:
bonds (distance) C4'-P energy: -54.886
bonds (distance) P-C4' energy: -51.054
flat angles C4'-P-C4' energy: -62.012
flat angles P-C4'-P energy: -38.713
tors. eta vs tors. theta energy: -70.121
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: 1, replica: 3
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1351.233300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.233300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.860635 (E_RNA)
where:
Base-Base interactions energy: -975.367
where: short stacking energy: -395.435
Base-Backbone interact. energy: -2.560
local terms energy: -374.934384
where:
bonds (distance) C4'-P energy: -63.256
bonds (distance) P-C4' energy: -68.076
flat angles C4'-P-C4' energy: -78.282
flat angles P-C4'-P energy: -53.584
tors. eta vs tors. theta energy: -111.736
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: 2, replica: 6
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1278.248519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.248519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.635690 (E_RNA)
where:
Base-Base interactions energy: -910.631
where: short stacking energy: -368.500
Base-Backbone interact. energy: -1.941
local terms energy: -368.063742
where:
bonds (distance) C4'-P energy: -63.148
bonds (distance) P-C4' energy: -68.010
flat angles C4'-P-C4' energy: -76.861
flat angles P-C4'-P energy: -56.292
tors. eta vs tors. theta energy: -103.754
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1237.075151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.075151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.636240 (E_RNA)
where:
Base-Base interactions energy: -890.912
where: short stacking energy: -371.121
Base-Backbone interact. energy: -0.679
local terms energy: -347.044823
where:
bonds (distance) C4'-P energy: -59.008
bonds (distance) P-C4' energy: -64.212
flat angles C4'-P-C4' energy: -76.725
flat angles P-C4'-P energy: -44.553
tors. eta vs tors. theta energy: -102.547
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1227.163819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.163819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.642699 (E_RNA)
where:
Base-Base interactions energy: -868.950
where: short stacking energy: -368.300
Base-Backbone interact. energy: -1.062
local terms energy: -359.630616
where:
bonds (distance) C4'-P energy: -61.818
bonds (distance) P-C4' energy: -58.171
flat angles C4'-P-C4' energy: -71.800
flat angles P-C4'-P energy: -53.394
tors. eta vs tors. theta energy: -114.447
Dist. restrs. and SS energy: 2.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1197.629686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.629686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.148766 (E_RNA)
where:
Base-Base interactions energy: -847.190
where: short stacking energy: -339.210
Base-Backbone interact. energy: -1.434
local terms energy: -350.525308
where:
bonds (distance) C4'-P energy: -64.936
bonds (distance) P-C4' energy: -68.925
flat angles C4'-P-C4' energy: -66.190
flat angles P-C4'-P energy: -45.774
tors. eta vs tors. theta energy: -104.700
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -1164.932254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.932254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.138183 (E_RNA)
where:
Base-Base interactions energy: -822.742
where: short stacking energy: -343.411
Base-Backbone interact. energy: -1.692
local terms energy: -341.704046
where:
bonds (distance) C4'-P energy: -64.132
bonds (distance) P-C4' energy: -54.286
flat angles C4'-P-C4' energy: -74.363
flat angles P-C4'-P energy: -50.463
tors. eta vs tors. theta energy: -98.461
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: 8
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -1129.168759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.168759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.446590 (E_RNA)
where:
Base-Base interactions energy: -805.562
where: short stacking energy: -332.957
Base-Backbone interact. energy: 1.747
local terms energy: -328.631972
where:
bonds (distance) C4'-P energy: -58.426
bonds (distance) P-C4' energy: -66.267
flat angles C4'-P-C4' energy: -52.931
flat angles P-C4'-P energy: -54.871
tors. eta vs tors. theta energy: -96.136
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -1090.785646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.785646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.102855 (E_RNA)
where:
Base-Base interactions energy: -786.643
where: short stacking energy: -302.502
Base-Backbone interact. energy: -0.845
local terms energy: -306.614352
where:
bonds (distance) C4'-P energy: -47.418
bonds (distance) P-C4' energy: -68.880
flat angles C4'-P-C4' energy: -66.845
flat angles P-C4'-P energy: -32.539
tors. eta vs tors. theta energy: -90.933
Dist. restrs. and SS energy: 3.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -1038.169232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.169232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.790120 (E_RNA)
where:
Base-Base interactions energy: -750.278
where: short stacking energy: -283.858
Base-Backbone interact. energy: -1.240
local terms energy: -290.271404
where:
bonds (distance) C4'-P energy: -52.105
bonds (distance) P-C4' energy: -55.594
flat angles C4'-P-C4' energy: -59.559
flat angles P-C4'-P energy: -39.706
tors. eta vs tors. theta energy: -83.307
Dist. restrs. and SS energy: 3.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -962.403953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.403953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.070789 (E_RNA)
where:
Base-Base interactions energy: -724.466
where: short stacking energy: -281.796
Base-Backbone interact. energy: 0.605
local terms energy: -247.210624
where:
bonds (distance) C4'-P energy: -55.908
bonds (distance) P-C4' energy: -36.633
flat angles C4'-P-C4' energy: -59.199
flat angles P-C4'-P energy: -27.233
tors. eta vs tors. theta energy: -68.237
Dist. restrs. and SS energy: 8.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1353.226201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.226201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.683557 (E_RNA)
where:
Base-Base interactions energy: -962.669
where: short stacking energy: -400.768
Base-Backbone interact. energy: -1.777
local terms energy: -391.237074
where:
bonds (distance) C4'-P energy: -65.476
bonds (distance) P-C4' energy: -71.390
flat angles C4'-P-C4' energy: -80.404
flat angles P-C4'-P energy: -60.024
tors. eta vs tors. theta energy: -113.944
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1255.926200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.926200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.106976 (E_RNA)
where:
Base-Base interactions energy: -893.483
where: short stacking energy: -355.968
Base-Backbone interact. energy: -2.217
local terms energy: -361.406803
where:
bonds (distance) C4'-P energy: -66.458
bonds (distance) P-C4' energy: -66.911
flat angles C4'-P-C4' energy: -75.104
flat angles P-C4'-P energy: -52.363
tors. eta vs tors. theta energy: -100.570
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1238.245091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.245091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.149729 (E_RNA)
where:
Base-Base interactions energy: -871.495
where: short stacking energy: -360.371
Base-Backbone interact. energy: -0.644
local terms energy: -369.010993
where:
bonds (distance) C4'-P energy: -63.571
bonds (distance) P-C4' energy: -63.851
flat angles C4'-P-C4' energy: -76.881
flat angles P-C4'-P energy: -58.588
tors. eta vs tors. theta energy: -106.120
Dist. restrs. and SS energy: 2.905 (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: 9
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1238.819226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.819226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.189476 (E_RNA)
where:
Base-Base interactions energy: -883.878
where: short stacking energy: -379.294
Base-Backbone interact. energy: -0.756
local terms energy: -357.555175
where:
bonds (distance) C4'-P energy: -61.675
bonds (distance) P-C4' energy: -67.017
flat angles C4'-P-C4' energy: -76.432
flat angles P-C4'-P energy: -42.312
tors. eta vs tors. theta energy: -110.120
Dist. restrs. and SS energy: 3.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -1229.062275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.062275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.863486 (E_RNA)
where:
Base-Base interactions energy: -892.724
where: short stacking energy: -370.296
Base-Backbone interact. energy: 0.410
local terms energy: -340.550272
where:
bonds (distance) C4'-P energy: -53.816
bonds (distance) P-C4' energy: -58.394
flat angles C4'-P-C4' energy: -70.053
flat angles P-C4'-P energy: -48.792
tors. eta vs tors. theta energy: -109.496
Dist. restrs. and SS energy: 3.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -1157.781914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.781914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.058839 (E_RNA)
where:
Base-Base interactions energy: -826.192
where: short stacking energy: -332.830
Base-Backbone interact. energy: 0.033
local terms energy: -333.900672
where:
bonds (distance) C4'-P energy: -59.421
bonds (distance) P-C4' energy: -57.377
flat angles C4'-P-C4' energy: -70.944
flat angles P-C4'-P energy: -45.188
tors. eta vs tors. theta energy: -100.971
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -1118.096158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.096158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.208719 (E_RNA)
where:
Base-Base interactions energy: -804.731
where: short stacking energy: -305.404
Base-Backbone interact. energy: -1.181
local terms energy: -315.296574
where:
bonds (distance) C4'-P energy: -56.818
bonds (distance) P-C4' energy: -64.472
flat angles C4'-P-C4' energy: -70.508
flat angles P-C4'-P energy: -40.065
tors. eta vs tors. theta energy: -83.434
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -1088.963683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.963683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.842031 (E_RNA)
where:
Base-Base interactions energy: -768.650
where: short stacking energy: -319.032
Base-Backbone interact. energy: 0.325
local terms energy: -325.517278
where:
bonds (distance) C4'-P energy: -52.119
bonds (distance) P-C4' energy: -58.776
flat angles C4'-P-C4' energy: -63.304
flat angles P-C4'-P energy: -54.855
tors. eta vs tors. theta energy: -96.464
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: 9, replica: 4
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -1043.990392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.990392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.934043 (E_RNA)
where:
Base-Base interactions energy: -773.135
where: short stacking energy: -320.521
Base-Backbone interact. energy: 1.060
local terms energy: -283.580318
where:
bonds (distance) C4'-P energy: -43.298
bonds (distance) P-C4' energy: -58.776
flat angles C4'-P-C4' energy: -59.432
flat angles P-C4'-P energy: -34.242
tors. eta vs tors. theta energy: -87.832
Dist. restrs. and SS energy: 8.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.721 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -973.006755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.006755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.272895 (E_RNA)
where:
Base-Base interactions energy: -706.724
where: short stacking energy: -285.989
Base-Backbone interact. energy: 0.552
local terms energy: -275.572004
where:
bonds (distance) C4'-P energy: -43.469
bonds (distance) P-C4' energy: -52.749
flat angles C4'-P-C4' energy: -55.882
flat angles P-C4'-P energy: -45.190
tors. eta vs tors. theta energy: -78.282
Dist. restrs. and SS energy: 8.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1349.792733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.792733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.510735 (E_RNA)
where:
Base-Base interactions energy: -967.873
where: short stacking energy: -399.274
Base-Backbone interact. energy: 0.194
local terms energy: -383.831054
where:
bonds (distance) C4'-P energy: -68.191
bonds (distance) P-C4' energy: -75.772
flat angles C4'-P-C4' energy: -73.843
flat angles P-C4'-P energy: -57.999
tors. eta vs tors. theta energy: -108.026
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1269.910226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.910226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.499834 (E_RNA)
where:
Base-Base interactions energy: -912.469
where: short stacking energy: -357.155
Base-Backbone interact. energy: -0.909
local terms energy: -358.514244
where:
bonds (distance) C4'-P energy: -57.096
bonds (distance) P-C4' energy: -66.000
flat angles C4'-P-C4' energy: -83.708
flat angles P-C4'-P energy: -55.746
tors. eta vs tors. theta energy: -95.965
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1219.097545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.097545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.614086 (E_RNA)
where:
Base-Base interactions energy: -862.311
where: short stacking energy: -364.158
Base-Backbone interact. energy: 0.349
local terms energy: -358.651788
where:
bonds (distance) C4'-P energy: -64.715
bonds (distance) P-C4' energy: -66.252
flat angles C4'-P-C4' energy: -72.067
flat angles P-C4'-P energy: -56.225
tors. eta vs tors. theta energy: -99.392
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1255.431858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.431858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.654351 (E_RNA)
where:
Base-Base interactions energy: -887.246
where: short stacking energy: -360.448
Base-Backbone interact. energy: -0.679
local terms energy: -369.730238
where:
bonds (distance) C4'-P energy: -61.938
bonds (distance) P-C4' energy: -62.858
flat angles C4'-P-C4' energy: -74.026
flat angles P-C4'-P energy: -57.381
tors. eta vs tors. theta energy: -113.527
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1206.501397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.501397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.572800 (E_RNA)
where:
Base-Base interactions energy: -854.475
where: short stacking energy: -345.221
Base-Backbone interact. energy: -1.527
local terms energy: -353.570107
where:
bonds (distance) C4'-P energy: -61.898
bonds (distance) P-C4' energy: -65.947
flat angles C4'-P-C4' energy: -74.803
flat angles P-C4'-P energy: -48.368
tors. eta vs tors. theta energy: -102.555
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: 6, replica: 2
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -1152.759005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.759005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.060310 (E_RNA)
where:
Base-Base interactions energy: -826.135
where: short stacking energy: -349.844
Base-Backbone interact. energy: -0.234
local terms energy: -327.690442
where:
bonds (distance) C4'-P energy: -47.815
bonds (distance) P-C4' energy: -62.668
flat angles C4'-P-C4' energy: -78.651
flat angles P-C4'-P energy: -39.248
tors. eta vs tors. theta energy: -99.308
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: 7, replica: 5
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -1136.547978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.547978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.551598 (E_RNA)
where:
Base-Base interactions energy: -820.304
where: short stacking energy: -337.269
Base-Backbone interact. energy: 2.369
local terms energy: -321.616698
where:
bonds (distance) C4'-P energy: -47.673
bonds (distance) P-C4' energy: -60.048
flat angles C4'-P-C4' energy: -67.248
flat angles P-C4'-P energy: -51.116
tors. eta vs tors. theta energy: -95.531
Dist. restrs. and SS energy: 3.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -1077.776267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.776267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.636077 (E_RNA)
where:
Base-Base interactions energy: -756.510
where: short stacking energy: -304.591
Base-Backbone interact. energy: -1.180
local terms energy: -323.946508
where:
bonds (distance) C4'-P energy: -57.873
bonds (distance) P-C4' energy: -54.280
flat angles C4'-P-C4' energy: -72.739
flat angles P-C4'-P energy: -43.050
tors. eta vs tors. theta energy: -96.005
Dist. restrs. and SS energy: 3.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -1045.146161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.146161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.730353 (E_RNA)
where:
Base-Base interactions energy: -756.724
where: short stacking energy: -276.165
Base-Backbone interact. energy: 2.313
local terms energy: -298.167868
where:
bonds (distance) C4'-P energy: -56.151
bonds (distance) P-C4' energy: -57.072
flat angles C4'-P-C4' energy: -61.364
flat angles P-C4'-P energy: -38.499
tors. eta vs tors. theta energy: -85.082
Dist. restrs. and SS energy: 6.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -1014.817055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.817055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.985294 (E_RNA)
where:
Base-Base interactions energy: -726.397
where: short stacking energy: -294.208
Base-Backbone interact. energy: -1.299
local terms energy: -292.384718
where:
bonds (distance) C4'-P energy: -44.700
bonds (distance) P-C4' energy: -58.506
flat angles C4'-P-C4' energy: -65.165
flat angles P-C4'-P energy: -40.759
tors. eta vs tors. theta energy: -83.254
Dist. restrs. and SS energy: 5.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1348.865493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.865493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.970031 (E_RNA)
where:
Base-Base interactions energy: -972.815
where: short stacking energy: -396.547
Base-Backbone interact. energy: -2.214
local terms energy: -376.940985
where:
bonds (distance) C4'-P energy: -62.678
bonds (distance) P-C4' energy: -73.920
flat angles C4'-P-C4' energy: -75.407
flat angles P-C4'-P energy: -51.965
tors. eta vs tors. theta energy: -112.971
Dist. restrs. and SS energy: 3.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1276.392637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.392637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.691843 (E_RNA)
where:
Base-Base interactions energy: -913.439
where: short stacking energy: -383.937
Base-Backbone interact. energy: -0.988
local terms energy: -364.265335
where:
bonds (distance) C4'-P energy: -63.549
bonds (distance) P-C4' energy: -68.038
flat angles C4'-P-C4' energy: -80.082
flat angles P-C4'-P energy: -46.955
tors. eta vs tors. theta energy: -105.640
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1289.247561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.247561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.427072 (E_RNA)
where:
Base-Base interactions energy: -907.982
where: short stacking energy: -381.737
Base-Backbone interact. energy: -0.639
local terms energy: -383.805924
where:
bonds (distance) C4'-P energy: -66.701
bonds (distance) P-C4' energy: -64.686
flat angles C4'-P-C4' energy: -82.037
flat angles P-C4'-P energy: -52.908
tors. eta vs tors. theta energy: -117.474
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: 4, replica: 7
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -1228.466443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.466443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.371856 (E_RNA)
where:
Base-Base interactions energy: -868.063
where: short stacking energy: -362.073
Base-Backbone interact. energy: -1.488
local terms energy: -360.820659
where:
bonds (distance) C4'-P energy: -70.260
bonds (distance) P-C4' energy: -54.873
flat angles C4'-P-C4' energy: -74.912
flat angles P-C4'-P energy: -53.089
tors. eta vs tors. theta energy: -107.687
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1191.709889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.709889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.875783 (E_RNA)
where:
Base-Base interactions energy: -859.548
where: short stacking energy: -348.396
Base-Backbone interact. energy: 0.358
local terms energy: -334.685310
where:
bonds (distance) C4'-P energy: -56.288
bonds (distance) P-C4' energy: -61.415
flat angles C4'-P-C4' energy: -64.288
flat angles P-C4'-P energy: -49.343
tors. eta vs tors. theta energy: -103.352
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -1157.933914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.933914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.354763 (E_RNA)
where:
Base-Base interactions energy: -818.955
where: short stacking energy: -329.668
Base-Backbone interact. energy: 2.487
local terms energy: -345.313411
where:
bonds (distance) C4'-P energy: -62.951
bonds (distance) P-C4' energy: -58.970
flat angles C4'-P-C4' energy: -77.513
flat angles P-C4'-P energy: -52.710
tors. eta vs tors. theta energy: -93.170
Dist. restrs. and SS energy: 3.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -1115.653912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.653912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.771364 (E_RNA)
where:
Base-Base interactions energy: -778.030
where: short stacking energy: -315.646
Base-Backbone interact. energy: -0.873
local terms energy: -338.868125
where:
bonds (distance) C4'-P energy: -62.259
bonds (distance) P-C4' energy: -65.347
flat angles C4'-P-C4' energy: -66.490
flat angles P-C4'-P energy: -46.380
tors. eta vs tors. theta energy: -98.391
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -1088.678315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.678315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.843564 (E_RNA)
where:
Base-Base interactions energy: -784.514
where: short stacking energy: -317.595
Base-Backbone interact. energy: -0.900
local terms energy: -305.607088
where:
bonds (distance) C4'-P energy: -49.096
bonds (distance) P-C4' energy: -44.017
flat angles C4'-P-C4' energy: -73.906
flat angles P-C4'-P energy: -40.864
tors. eta vs tors. theta energy: -97.724
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -1026.941813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.941813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.183850 (E_RNA)
where:
Base-Base interactions energy: -747.587
where: short stacking energy: -302.249
Base-Backbone interact. energy: 0.165
local terms energy: -286.762290
where:
bonds (distance) C4'-P energy: -41.262
bonds (distance) P-C4' energy: -51.188
flat angles C4'-P-C4' energy: -65.595
flat angles P-C4'-P energy: -49.647
tors. eta vs tors. theta energy: -79.069
Dist. restrs. and SS energy: 7.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -1037.218328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.218328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.875986 (E_RNA)
where:
Base-Base interactions energy: -749.412
where: short stacking energy: -311.710
Base-Backbone interact. energy: -2.096
local terms energy: -291.595854
where:
bonds (distance) C4'-P energy: -51.085
bonds (distance) P-C4' energy: -33.307
flat angles C4'-P-C4' energy: -74.653
flat angles P-C4'-P energy: -42.978
tors. eta vs tors. theta energy: -89.573
Dist. restrs. and SS energy: 4.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1359.014128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.014128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.885222 (E_RNA)
where:
Base-Base interactions energy: -973.404
where: short stacking energy: -390.897
Base-Backbone interact. energy: -2.900
local terms energy: -384.581033
where:
bonds (distance) C4'-P energy: -66.367
bonds (distance) P-C4' energy: -72.020
flat angles C4'-P-C4' energy: -73.939
flat angles P-C4'-P energy: -60.435
tors. eta vs tors. theta energy: -111.819
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1324.210832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.210832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.365654 (E_RNA)
where:
Base-Base interactions energy: -935.148
where: short stacking energy: -380.708
Base-Backbone interact. energy: -1.857
local terms energy: -389.360331
where:
bonds (distance) C4'-P energy: -70.534
bonds (distance) P-C4' energy: -69.278
flat angles C4'-P-C4' energy: -72.972
flat angles P-C4'-P energy: -59.454
tors. eta vs tors. theta energy: -117.122
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1247.129183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.129183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.030956 (E_RNA)
where:
Base-Base interactions energy: -894.486
where: short stacking energy: -366.560
Base-Backbone interact. energy: -0.328
local terms energy: -355.683513
where:
bonds (distance) C4'-P energy: -57.378
bonds (distance) P-C4' energy: -77.419
flat angles C4'-P-C4' energy: -71.778
flat angles P-C4'-P energy: -47.790
tors. eta vs tors. theta energy: -101.318
Dist. restrs. and SS energy: 2.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1206.151357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.151357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.104116 (E_RNA)
where:
Base-Base interactions energy: -863.798
where: short stacking energy: -361.706
Base-Backbone interact. energy: -1.130
local terms energy: -343.176178
where:
bonds (distance) C4'-P energy: -61.157
bonds (distance) P-C4' energy: -63.508
flat angles C4'-P-C4' energy: -74.074
flat angles P-C4'-P energy: -42.649
tors. eta vs tors. theta energy: -101.788
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: 5, replica: 9
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -1205.400101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.400101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.181830 (E_RNA)
where:
Base-Base interactions energy: -844.267
where: short stacking energy: -351.213
Base-Backbone interact. energy: -3.085
local terms energy: -360.829641
where:
bonds (distance) C4'-P energy: -59.413
bonds (distance) P-C4' energy: -68.290
flat angles C4'-P-C4' energy: -76.790
flat angles P-C4'-P energy: -49.092
tors. eta vs tors. theta energy: -107.245
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: 6, replica: 2
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -1140.430143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.430143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.871436 (E_RNA)
where:
Base-Base interactions energy: -819.763
where: short stacking energy: -337.909
Base-Backbone interact. energy: -0.445
local terms energy: -321.663870
where:
bonds (distance) C4'-P energy: -55.993
bonds (distance) P-C4' energy: -56.964
flat angles C4'-P-C4' energy: -66.553
flat angles P-C4'-P energy: -48.794
tors. eta vs tors. theta energy: -93.360
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: 7, replica: 8
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -1140.818821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.818821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.097946 (E_RNA)
where:
Base-Base interactions energy: -798.893
where: short stacking energy: -323.102
Base-Backbone interact. energy: 2.787
local terms energy: -345.991996
where:
bonds (distance) C4'-P energy: -55.665
bonds (distance) P-C4' energy: -66.048
flat angles C4'-P-C4' energy: -74.711
flat angles P-C4'-P energy: -53.148
tors. eta vs tors. theta energy: -96.419
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: 8, replica: 5
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -1106.675133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.675133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.598673 (E_RNA)
where:
Base-Base interactions energy: -798.108
where: short stacking energy: -311.309
Base-Backbone interact. energy: -0.597
local terms energy: -311.893715
where:
bonds (distance) C4'-P energy: -61.518
bonds (distance) P-C4' energy: -59.607
flat angles C4'-P-C4' energy: -55.203
flat angles P-C4'-P energy: -49.836
tors. eta vs tors. theta energy: -85.729
Dist. restrs. and SS energy: 3.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -956.330100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.330100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.448628 (E_RNA)
where:
Base-Base interactions energy: -691.359
where: short stacking energy: -275.294
Base-Backbone interact. energy: -0.701
local terms energy: -271.389262
where:
bonds (distance) C4'-P energy: -43.148
bonds (distance) P-C4' energy: -49.301
flat angles C4'-P-C4' energy: -67.113
flat angles P-C4'-P energy: -38.611
tors. eta vs tors. theta energy: -73.217
Dist. restrs. and SS energy: 7.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -1042.460888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.460888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.931379 (E_RNA)
where:
Base-Base interactions energy: -753.324
where: short stacking energy: -312.102
Base-Backbone interact. energy: -0.817
local terms energy: -293.911673
where:
bonds (distance) C4'-P energy: -51.040
bonds (distance) P-C4' energy: -52.719
flat angles C4'-P-C4' energy: -61.938
flat angles P-C4'-P energy: -33.346
tors. eta vs tors. theta energy: -94.868
Dist. restrs. and SS energy: 4.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1336.286976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.286976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.215705 (E_RNA)
where:
Base-Base interactions energy: -960.357
where: short stacking energy: -377.595
Base-Backbone interact. energy: -0.639
local terms energy: -377.219982
where:
bonds (distance) C4'-P energy: -64.866
bonds (distance) P-C4' energy: -62.809
flat angles C4'-P-C4' energy: -80.087
flat angles P-C4'-P energy: -62.199
tors. eta vs tors. theta energy: -107.259
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1310.405335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.405335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.635103 (E_RNA)
where:
Base-Base interactions energy: -936.508
where: short stacking energy: -381.991
Base-Backbone interact. energy: -0.559
local terms energy: -375.568079
where:
bonds (distance) C4'-P energy: -62.787
bonds (distance) P-C4' energy: -69.511
flat angles C4'-P-C4' energy: -73.697
flat angles P-C4'-P energy: -54.259
tors. eta vs tors. theta energy: -115.313
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1229.627254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.627254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.727420 (E_RNA)
where:
Base-Base interactions energy: -886.475
where: short stacking energy: -363.858
Base-Backbone interact. energy: -1.041
local terms energy: -346.495333
where:
bonds (distance) C4'-P energy: -53.609
bonds (distance) P-C4' energy: -65.006
flat angles C4'-P-C4' energy: -77.282
flat angles P-C4'-P energy: -53.581
tors. eta vs tors. theta energy: -97.018
Dist. restrs. and SS energy: 4.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1192.934199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.934199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.662308 (E_RNA)
where:
Base-Base interactions energy: -830.740
where: short stacking energy: -343.614
Base-Backbone interact. energy: -0.717
local terms energy: -363.205187
where:
bonds (distance) C4'-P energy: -70.570
bonds (distance) P-C4' energy: -65.380
flat angles C4'-P-C4' energy: -78.355
flat angles P-C4'-P energy: -45.727
tors. eta vs tors. theta energy: -103.173
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1181.230012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.230012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.061222 (E_RNA)
where:
Base-Base interactions energy: -826.631
where: short stacking energy: -339.961
Base-Backbone interact. energy: 0.626
local terms energy: -358.056325
where:
bonds (distance) C4'-P energy: -69.003
bonds (distance) P-C4' energy: -67.256
flat angles C4'-P-C4' energy: -69.074
flat angles P-C4'-P energy: -56.107
tors. eta vs tors. theta energy: -96.616
Dist. restrs. and SS energy: 2.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -1187.885312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.885312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.519946 (E_RNA)
where:
Base-Base interactions energy: -863.966
where: short stacking energy: -352.322
Base-Backbone interact. energy: -0.713
local terms energy: -325.840560
where:
bonds (distance) C4'-P energy: -40.690
bonds (distance) P-C4' energy: -60.382
flat angles C4'-P-C4' energy: -72.103
flat angles P-C4'-P energy: -50.680
tors. eta vs tors. theta energy: -101.985
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: 7, replica: 5
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -1104.903059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.903059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.775603 (E_RNA)
where:
Base-Base interactions energy: -793.960
where: short stacking energy: -325.755
Base-Backbone interact. energy: -0.945
local terms energy: -313.870863
where:
bonds (distance) C4'-P energy: -55.199
bonds (distance) P-C4' energy: -51.722
flat angles C4'-P-C4' energy: -68.345
flat angles P-C4'-P energy: -42.620
tors. eta vs tors. theta energy: -95.986
Dist. restrs. and SS energy: 3.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -1088.805092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.805092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.133198 (E_RNA)
where:
Base-Base interactions energy: -784.458
where: short stacking energy: -313.156
Base-Backbone interact. energy: 2.331
local terms energy: -309.005705
where:
bonds (distance) C4'-P energy: -63.246
bonds (distance) P-C4' energy: -41.635
flat angles C4'-P-C4' energy: -69.096
flat angles P-C4'-P energy: -42.332
tors. eta vs tors. theta energy: -92.696
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -1042.191001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.191001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.798181 (E_RNA)
where:
Base-Base interactions energy: -767.068
where: short stacking energy: -296.871
Base-Backbone interact. energy: -0.648
local terms energy: -280.615595
where:
bonds (distance) C4'-P energy: -48.206
bonds (distance) P-C4' energy: -43.659
flat angles C4'-P-C4' energy: -59.190
flat angles P-C4'-P energy: -41.380
tors. eta vs tors. theta energy: -88.181
Dist. restrs. and SS energy: 2.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.533 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -960.644954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.644954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.791485 (E_RNA)
where:
Base-Base interactions energy: -699.807
where: short stacking energy: -268.051
Base-Backbone interact. energy: 3.098
local terms energy: -273.285482
where:
bonds (distance) C4'-P energy: -41.126
bonds (distance) P-C4' energy: -52.990
flat angles C4'-P-C4' energy: -65.055
flat angles P-C4'-P energy: -42.494
tors. eta vs tors. theta energy: -71.621
Dist. restrs. and SS energy: 9.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1322.568335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.568335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.138069 (E_RNA)
where:
Base-Base interactions energy: -940.527
where: short stacking energy: -378.936
Base-Backbone interact. energy: -3.509
local terms energy: -380.101128
where:
bonds (distance) C4'-P energy: -58.988
bonds (distance) P-C4' energy: -69.238
flat angles C4'-P-C4' energy: -85.165
flat angles P-C4'-P energy: -64.765
tors. eta vs tors. theta energy: -101.945
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1320.957142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.957142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.680782 (E_RNA)
where:
Base-Base interactions energy: -954.233
where: short stacking energy: -390.867
Base-Backbone interact. energy: -1.611
local terms energy: -366.836102
where:
bonds (distance) C4'-P energy: -67.963
bonds (distance) P-C4' energy: -64.347
flat angles C4'-P-C4' energy: -74.111
flat angles P-C4'-P energy: -46.829
tors. eta vs tors. theta energy: -113.587
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1261.491637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.491637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.389642 (E_RNA)
where:
Base-Base interactions energy: -918.996
where: short stacking energy: -373.159
Base-Backbone interact. energy: 0.067
local terms energy: -347.819721
where:
bonds (distance) C4'-P energy: -60.159
bonds (distance) P-C4' energy: -70.739
flat angles C4'-P-C4' energy: -76.590
flat angles P-C4'-P energy: -42.112
tors. eta vs tors. theta energy: -98.221
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.359 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1171.391206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.391206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.164453 (E_RNA)
where:
Base-Base interactions energy: -824.207
where: short stacking energy: -346.122
Base-Backbone interact. energy: 2.150
local terms energy: -351.107626
where:
bonds (distance) C4'-P energy: -56.008
bonds (distance) P-C4' energy: -60.990
flat angles C4'-P-C4' energy: -79.295
flat angles P-C4'-P energy: -48.512
tors. eta vs tors. theta energy: -106.303
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: 5, replica: 2
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -1170.253276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.253276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.390995 (E_RNA)
where:
Base-Base interactions energy: -828.541
where: short stacking energy: -345.045
Base-Backbone interact. energy: -1.295
local terms energy: -344.554774
where:
bonds (distance) C4'-P energy: -59.217
bonds (distance) P-C4' energy: -60.204
flat angles C4'-P-C4' energy: -78.212
flat angles P-C4'-P energy: -48.336
tors. eta vs tors. theta energy: -98.585
Dist. restrs. and SS energy: 4.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -1191.263405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.263405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.754856 (E_RNA)
where:
Base-Base interactions energy: -845.230
where: short stacking energy: -340.938
Base-Backbone interact. energy: 1.431
local terms energy: -348.955241
where:
bonds (distance) C4'-P energy: -59.669
bonds (distance) P-C4' energy: -59.679
flat angles C4'-P-C4' energy: -69.063
flat angles P-C4'-P energy: -52.462
tors. eta vs tors. theta energy: -108.083
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -1130.129879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.129879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.302234 (E_RNA)
where:
Base-Base interactions energy: -825.209
where: short stacking energy: -338.530
Base-Backbone interact. energy: 1.377
local terms energy: -310.263181
where:
bonds (distance) C4'-P energy: -51.330
bonds (distance) P-C4' energy: -57.758
flat angles C4'-P-C4' energy: -61.732
flat angles P-C4'-P energy: -46.119
tors. eta vs tors. theta energy: -93.324
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -1078.999218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.999218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.786919 (E_RNA)
where:
Base-Base interactions energy: -777.231
where: short stacking energy: -301.258
Base-Backbone interact. energy: -0.375
local terms energy: -303.181293
where:
bonds (distance) C4'-P energy: -52.924
bonds (distance) P-C4' energy: -59.876
flat angles C4'-P-C4' energy: -58.541
flat angles P-C4'-P energy: -49.561
tors. eta vs tors. theta energy: -82.279
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: 9, replica: 4
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -1047.354367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.354367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.685157 (E_RNA)
where:
Base-Base interactions energy: -772.175
where: short stacking energy: -314.496
Base-Backbone interact. energy: -0.396
local terms energy: -277.113827
where:
bonds (distance) C4'-P energy: -50.342
bonds (distance) P-C4' energy: -42.637
flat angles C4'-P-C4' energy: -49.420
flat angles P-C4'-P energy: -42.020
tors. eta vs tors. theta energy: -92.694
Dist. restrs. and SS energy: 2.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -967.282732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.282732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.259418 (E_RNA)
where:
Base-Base interactions energy: -698.229
where: short stacking energy: -276.084
Base-Backbone interact. energy: -0.762
local terms energy: -273.719879
where:
bonds (distance) C4'-P energy: -55.497
bonds (distance) P-C4' energy: -51.787
flat angles C4'-P-C4' energy: -61.833
flat angles P-C4'-P energy: -28.302
tors. eta vs tors. theta energy: -76.301
Dist. restrs. and SS energy: 4.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1348.096771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.096771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.916241 (E_RNA)
where:
Base-Base interactions energy: -959.462
where: short stacking energy: -387.687
Base-Backbone interact. energy: -0.114
local terms energy: -390.339909
where:
bonds (distance) C4'-P energy: -62.971
bonds (distance) P-C4' energy: -67.230
flat angles C4'-P-C4' energy: -82.411
flat angles P-C4'-P energy: -55.665
tors. eta vs tors. theta energy: -122.062
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1316.307652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.307652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.316004 (E_RNA)
where:
Base-Base interactions energy: -962.263
where: short stacking energy: -387.711
Base-Backbone interact. energy: -1.842
local terms energy: -354.210642
where:
bonds (distance) C4'-P energy: -48.025
bonds (distance) P-C4' energy: -68.548
flat angles C4'-P-C4' energy: -80.900
flat angles P-C4'-P energy: -49.965
tors. eta vs tors. theta energy: -106.773
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1272.710235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.710235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.150105 (E_RNA)
where:
Base-Base interactions energy: -919.103
where: short stacking energy: -373.009
Base-Backbone interact. energy: -1.330
local terms energy: -353.717739
where:
bonds (distance) C4'-P energy: -54.572
bonds (distance) P-C4' energy: -63.799
flat angles C4'-P-C4' energy: -80.106
flat angles P-C4'-P energy: -55.254
tors. eta vs tors. theta energy: -99.987
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: 4, replica: 7
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -1200.161182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.161182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.935064 (E_RNA)
where:
Base-Base interactions energy: -842.891
where: short stacking energy: -344.125
Base-Backbone interact. energy: -0.850
local terms energy: -361.194366
where:
bonds (distance) C4'-P energy: -61.412
bonds (distance) P-C4' energy: -66.249
flat angles C4'-P-C4' energy: -79.242
flat angles P-C4'-P energy: -51.876
tors. eta vs tors. theta energy: -102.416
Dist. restrs. and SS energy: 4.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1199.422743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.422743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.508221 (E_RNA)
where:
Base-Base interactions energy: -864.754
where: short stacking energy: -361.815
Base-Backbone interact. energy: 0.511
local terms energy: -337.264911
where:
bonds (distance) C4'-P energy: -47.774
bonds (distance) P-C4' energy: -58.879
flat angles C4'-P-C4' energy: -74.696
flat angles P-C4'-P energy: -47.675
tors. eta vs tors. theta energy: -108.241
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -1158.802570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.802570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.084333 (E_RNA)
where:
Base-Base interactions energy: -816.753
where: short stacking energy: -318.995
Base-Backbone interact. energy: -1.964
local terms energy: -346.367708
where:
bonds (distance) C4'-P energy: -64.407
bonds (distance) P-C4' energy: -69.589
flat angles C4'-P-C4' energy: -70.937
flat angles P-C4'-P energy: -49.094
tors. eta vs tors. theta energy: -92.342
Dist. restrs. and SS energy: 6.282 (S_DIST_RNA)
chem. 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: -1131.183485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.183485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.985329 (E_RNA)
where:
Base-Base interactions energy: -795.135
where: short stacking energy: -322.086
Base-Backbone interact. energy: -0.268
local terms energy: -337.581829
where:
bonds (distance) C4'-P energy: -54.662
bonds (distance) P-C4' energy: -67.547
flat angles C4'-P-C4' energy: -77.802
flat angles P-C4'-P energy: -45.500
tors. eta vs tors. theta energy: -92.071
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -1106.196828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.196828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.199355 (E_RNA)
where:
Base-Base interactions energy: -799.617
where: short stacking energy: -306.467
Base-Backbone interact. energy: -0.842
local terms energy: -306.739904
where:
bonds (distance) C4'-P energy: -57.574
bonds (distance) P-C4' energy: -58.704
flat angles C4'-P-C4' energy: -61.342
flat angles P-C4'-P energy: -37.626
tors. eta vs tors. theta energy: -91.493
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: 4
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -1058.331920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.331920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.062509 (E_RNA)
where:
Base-Base interactions energy: -752.934
where: short stacking energy: -290.161
Base-Backbone interact. energy: -0.674
local terms energy: -306.454247
where:
bonds (distance) C4'-P energy: -61.739
bonds (distance) P-C4' energy: -55.324
flat angles C4'-P-C4' energy: -62.154
flat angles P-C4'-P energy: -41.005
tors. eta vs tors. theta energy: -86.232
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: 10, replica: 10
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -979.890068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.890068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.571824 (E_RNA)
where:
Base-Base interactions energy: -709.982
where: short stacking energy: -281.073
Base-Backbone interact. energy: -1.086
local terms energy: -272.503786
where:
bonds (distance) C4'-P energy: -45.193
bonds (distance) P-C4' energy: -55.311
flat angles C4'-P-C4' energy: -59.059
flat angles P-C4'-P energy: -37.171
tors. eta vs tors. theta energy: -75.770
Dist. restrs. and SS energy: 3.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1350.056825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.056825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.738151 (E_RNA)
where:
Base-Base interactions energy: -964.989
where: short stacking energy: -388.261
Base-Backbone interact. energy: -3.551
local terms energy: -384.197535
where:
bonds (distance) C4'-P energy: -69.913
bonds (distance) P-C4' energy: -61.384
flat angles C4'-P-C4' energy: -78.193
flat angles P-C4'-P energy: -56.582
tors. eta vs tors. theta energy: -118.127
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1326.635297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.635297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.740485 (E_RNA)
where:
Base-Base interactions energy: -934.527
where: short stacking energy: -367.448
Base-Backbone interact. energy: -3.490
local terms energy: -390.724233
where:
bonds (distance) C4'-P energy: -70.527
bonds (distance) P-C4' energy: -76.257
flat angles C4'-P-C4' energy: -74.142
flat angles P-C4'-P energy: -59.557
tors. eta vs tors. theta energy: -110.241
Dist. restrs. and SS energy: 2.105 (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: 6
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1270.513726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.513726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.878564 (E_RNA)
where:
Base-Base interactions energy: -936.103
where: short stacking energy: -382.684
Base-Backbone interact. energy: -0.234
local terms energy: -336.541691
where:
bonds (distance) C4'-P energy: -59.453
bonds (distance) P-C4' energy: -61.563
flat angles C4'-P-C4' energy: -68.716
flat angles P-C4'-P energy: -46.453
tors. eta vs tors. theta energy: -100.357
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: 4, replica: 9
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1222.428149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.428149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.125943 (E_RNA)
where:
Base-Base interactions energy: -865.292
where: short stacking energy: -351.863
Base-Backbone interact. energy: -0.828
local terms energy: -358.005481
where:
bonds (distance) C4'-P energy: -65.638
bonds (distance) P-C4' energy: -61.096
flat angles C4'-P-C4' energy: -78.357
flat angles P-C4'-P energy: -46.071
tors. eta vs tors. theta energy: -106.843
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -1158.308548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.308548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.855655 (E_RNA)
where:
Base-Base interactions energy: -826.384
where: short stacking energy: -335.487
Base-Backbone interact. energy: -1.888
local terms energy: -332.583967
where:
bonds (distance) C4'-P energy: -62.920
bonds (distance) P-C4' energy: -59.219
flat angles C4'-P-C4' energy: -71.648
flat angles P-C4'-P energy: -46.026
tors. eta vs tors. theta energy: -92.771
Dist. restrs. and SS energy: 2.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -1148.771344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.771344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.858537 (E_RNA)
where:
Base-Base interactions energy: -809.264
where: short stacking energy: -328.497
Base-Backbone interact. energy: -2.466
local terms energy: -339.128469
where:
bonds (distance) C4'-P energy: -65.786
bonds (distance) P-C4' energy: -62.789
flat angles C4'-P-C4' energy: -75.620
flat angles P-C4'-P energy: -46.248
tors. eta vs tors. theta energy: -88.686
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: 7, replica: 2
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -1137.975886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.975886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.653562 (E_RNA)
where:
Base-Base interactions energy: -813.804
where: short stacking energy: -332.941
Base-Backbone interact. energy: -0.737
local terms energy: -326.112733
where:
bonds (distance) C4'-P energy: -53.513
bonds (distance) P-C4' energy: -55.729
flat angles C4'-P-C4' energy: -72.779
flat angles P-C4'-P energy: -50.690
tors. eta vs tors. theta energy: -93.402
Dist. restrs. and SS energy: 2.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -1049.698049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.698049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.724702 (E_RNA)
where:
Base-Base interactions energy: -739.364
where: short stacking energy: -293.602
Base-Backbone interact. energy: -1.239
local terms energy: -313.314463
where:
bonds (distance) C4'-P energy: -58.491
bonds (distance) P-C4' energy: -66.802
flat angles C4'-P-C4' energy: -62.642
flat angles P-C4'-P energy: -44.734
tors. eta vs tors. theta energy: -80.646
Dist. restrs. and SS energy: 4.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -1086.042582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.042582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.155275 (E_RNA)
where:
Base-Base interactions energy: -777.506
where: short stacking energy: -327.565
Base-Backbone interact. energy: -1.012
local terms energy: -308.638060
where:
bonds (distance) C4'-P energy: -63.462
bonds (distance) P-C4' energy: -61.310
flat angles C4'-P-C4' energy: -53.457
flat angles P-C4'-P energy: -42.017
tors. eta vs tors. theta energy: -88.392
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: 10, replica: 10
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -966.407978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.407978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.467300 (E_RNA)
where:
Base-Base interactions energy: -693.113
where: short stacking energy: -273.472
Base-Backbone interact. energy: -1.768
local terms energy: -277.586668
where:
bonds (distance) C4'-P energy: -54.457
bonds (distance) P-C4' energy: -59.282
flat angles C4'-P-C4' energy: -56.781
flat angles P-C4'-P energy: -34.251
tors. eta vs tors. theta energy: -72.815
Dist. restrs. and SS energy: 6.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1346.072210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.072210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.063472 (E_RNA)
where:
Base-Base interactions energy: -942.167
where: short stacking energy: -379.533
Base-Backbone interact. energy: -3.396
local terms energy: -402.500117
where:
bonds (distance) C4'-P energy: -74.318
bonds (distance) P-C4' energy: -67.801
flat angles C4'-P-C4' energy: -81.495
flat angles P-C4'-P energy: -61.059
tors. eta vs tors. theta energy: -117.827
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1324.578343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.578343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.572083 (E_RNA)
where:
Base-Base interactions energy: -945.773
where: short stacking energy: -371.394
Base-Backbone interact. energy: -2.658
local terms energy: -378.140466
where:
bonds (distance) C4'-P energy: -67.548
bonds (distance) P-C4' energy: -68.734
flat angles C4'-P-C4' energy: -76.883
flat angles P-C4'-P energy: -56.817
tors. eta vs tors. theta energy: -108.158
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1218.869821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.869821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.616761 (E_RNA)
where:
Base-Base interactions energy: -873.236
where: short stacking energy: -353.952
Base-Backbone interact. energy: -0.978
local terms energy: -346.402054
where:
bonds (distance) C4'-P energy: -65.872
bonds (distance) P-C4' energy: -64.083
flat angles C4'-P-C4' energy: -76.179
flat angles P-C4'-P energy: -36.777
tors. eta vs tors. theta energy: -103.490
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: 4, replica: 6
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -1249.396930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.396930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.343664 (E_RNA)
where:
Base-Base interactions energy: -888.904
where: short stacking energy: -360.193
Base-Backbone interact. energy: 0.223
local terms energy: -363.918472
where:
bonds (distance) C4'-P energy: -75.152
bonds (distance) P-C4' energy: -59.531
flat angles C4'-P-C4' energy: -74.331
flat angles P-C4'-P energy: -52.154
tors. eta vs tors. theta energy: -102.750
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -1155.476649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.476649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.836987 (E_RNA)
where:
Base-Base interactions energy: -826.810
where: short stacking energy: -337.697
Base-Backbone interact. energy: -0.906
local terms energy: -330.121287
where:
bonds (distance) C4'-P energy: -57.137
bonds (distance) P-C4' energy: -55.467
flat angles C4'-P-C4' energy: -76.070
flat angles P-C4'-P energy: -49.310
tors. eta vs tors. theta energy: -92.138
Dist. restrs. and SS energy: 2.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -1157.221484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.221484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.517408 (E_RNA)
where:
Base-Base interactions energy: -808.756
where: short stacking energy: -322.894
Base-Backbone interact. energy: 1.800
local terms energy: -352.561588
where:
bonds (distance) C4'-P energy: -61.482
bonds (distance) P-C4' energy: -52.905
flat angles C4'-P-C4' energy: -75.844
flat angles P-C4'-P energy: -58.860
tors. eta vs tors. theta energy: -103.471
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: 386
Temperature: 1.200000
Total energy: -1128.820316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.820316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.907874 (E_RNA)
where:
Base-Base interactions energy: -815.333
where: short stacking energy: -336.134
Base-Backbone interact. energy: -1.390
local terms energy: -316.184992
where:
bonds (distance) C4'-P energy: -48.021
bonds (distance) P-C4' energy: -63.398
flat angles C4'-P-C4' energy: -60.095
flat angles P-C4'-P energy: -48.261
tors. eta vs tors. theta energy: -96.410
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: 8, replica: 4
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -1081.984784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.984784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.367700 (E_RNA)
where:
Base-Base interactions energy: -789.225
where: short stacking energy: -304.313
Base-Backbone interact. energy: -1.667
local terms energy: -293.475730
where:
bonds (distance) C4'-P energy: -51.721
bonds (distance) P-C4' energy: -62.100
flat angles C4'-P-C4' energy: -60.061
flat angles P-C4'-P energy: -33.262
tors. eta vs tors. theta energy: -86.332
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -1044.831151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.831151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.304481 (E_RNA)
where:
Base-Base interactions energy: -749.920
where: short stacking energy: -300.087
Base-Backbone interact. energy: -0.568
local terms energy: -295.815634
where:
bonds (distance) C4'-P energy: -53.492
bonds (distance) P-C4' energy: -59.145
flat angles C4'-P-C4' energy: -61.956
flat angles P-C4'-P energy: -36.324
tors. eta vs tors. theta energy: -84.899
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: 10
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -944.376426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.376426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.880568 (E_RNA)
where:
Base-Base interactions energy: -692.467
where: short stacking energy: -288.039
Base-Backbone interact. energy: 0.231
local terms energy: -260.305769
where:
bonds (distance) C4'-P energy: -47.530
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -66.949
flat angles P-C4'-P energy: -39.502
tors. eta vs tors. theta energy: -74.162
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1335.582307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.582307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.525590 (E_RNA)
where:
Base-Base interactions energy: -940.050
where: short stacking energy: -402.353
Base-Backbone interact. energy: -2.516
local terms energy: -394.959954
where:
bonds (distance) C4'-P energy: -67.416
bonds (distance) P-C4' energy: -68.104
flat angles C4'-P-C4' energy: -82.246
flat angles P-C4'-P energy: -54.467
tors. eta vs tors. theta energy: -122.729
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: 2, replica: 3
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1326.464741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.464741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.481381 (E_RNA)
where:
Base-Base interactions energy: -940.541
where: short stacking energy: -369.363
Base-Backbone interact. energy: -4.903
local terms energy: -383.037220
where:
bonds (distance) C4'-P energy: -72.191
bonds (distance) P-C4' energy: -70.100
flat angles C4'-P-C4' energy: -75.079
flat angles P-C4'-P energy: -55.376
tors. eta vs tors. theta energy: -110.292
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1228.984683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.984683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.617990 (E_RNA)
where:
Base-Base interactions energy: -855.497
where: short stacking energy: -342.167
Base-Backbone interact. energy: -1.315
local terms energy: -374.806360
where:
bonds (distance) C4'-P energy: -66.235
bonds (distance) P-C4' energy: -66.107
flat angles C4'-P-C4' energy: -77.495
flat angles P-C4'-P energy: -62.529
tors. eta vs tors. theta energy: -102.440
Dist. restrs. and SS energy: 2.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1226.740381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.740381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.321222 (E_RNA)
where:
Base-Base interactions energy: -885.786
where: short stacking energy: -349.317
Base-Backbone interact. energy: 0.546
local terms energy: -345.081319
where:
bonds (distance) C4'-P energy: -65.547
bonds (distance) P-C4' energy: -66.321
flat angles C4'-P-C4' energy: -75.718
flat angles P-C4'-P energy: -39.745
tors. eta vs tors. theta energy: -97.750
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: 5, replica: 7
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -1155.949087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.949087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.500289 (E_RNA)
where:
Base-Base interactions energy: -830.064
where: short stacking energy: -340.144
Base-Backbone interact. energy: -0.101
local terms energy: -327.334653
where:
bonds (distance) C4'-P energy: -60.293
bonds (distance) P-C4' energy: -59.847
flat angles C4'-P-C4' energy: -66.135
flat angles P-C4'-P energy: -48.054
tors. eta vs tors. theta energy: -93.006
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: 6, replica: 2
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -1148.945884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.945884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.661331 (E_RNA)
where:
Base-Base interactions energy: -813.761
where: short stacking energy: -322.446
Base-Backbone interact. energy: 2.247
local terms energy: -340.146501
where:
bonds (distance) C4'-P energy: -50.889
bonds (distance) P-C4' energy: -60.260
flat angles C4'-P-C4' energy: -75.429
flat angles P-C4'-P energy: -53.312
tors. eta vs tors. theta energy: -100.257
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -1127.120902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.120902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.132396 (E_RNA)
where:
Base-Base interactions energy: -797.886
where: short stacking energy: -334.074
Base-Backbone interact. energy: -0.511
local terms energy: -331.736033
where:
bonds (distance) C4'-P energy: -50.567
bonds (distance) P-C4' energy: -58.763
flat angles C4'-P-C4' energy: -74.144
flat angles P-C4'-P energy: -47.389
tors. eta vs tors. theta energy: -100.873
Dist. restrs. and SS energy: 3.011 (S_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: 387
Temperature: 1.250000
Total energy: -1073.276998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.276998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.344642 (E_RNA)
where:
Base-Base interactions energy: -769.006
where: short stacking energy: -306.003
Base-Backbone interact. energy: -0.659
local terms energy: -304.679924
where:
bonds (distance) C4'-P energy: -60.931
bonds (distance) P-C4' energy: -65.425
flat angles C4'-P-C4' energy: -60.756
flat angles P-C4'-P energy: -39.505
tors. eta vs tors. theta energy: -78.064
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -1093.717558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.717558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.121424 (E_RNA)
where:
Base-Base interactions energy: -794.994
where: short stacking energy: -314.434
Base-Backbone interact. energy: -1.091
local terms energy: -300.035985
where:
bonds (distance) C4'-P energy: -53.600
bonds (distance) P-C4' energy: -50.958
flat angles C4'-P-C4' energy: -59.666
flat angles P-C4'-P energy: -47.133
tors. eta vs tors. theta energy: -88.680
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -910.661002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.661002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.336294 (E_RNA)
where:
Base-Base interactions energy: -670.357
where: short stacking energy: -246.406
Base-Backbone interact. energy: 0.222
local terms energy: -249.329978
where:
bonds (distance) C4'-P energy: -43.051
bonds (distance) P-C4' energy: -58.678
flat angles C4'-P-C4' energy: -59.616
flat angles P-C4'-P energy: -30.972
tors. eta vs tors. theta energy: -57.013
Dist. restrs. and SS energy: 7.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1343.021590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.021590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.944118 (E_RNA)
where:
Base-Base interactions energy: -962.031
where: short stacking energy: -387.791
Base-Backbone interact. energy: -1.558
local terms energy: -381.355249
where:
bonds (distance) C4'-P energy: -66.904
bonds (distance) P-C4' energy: -66.235
flat angles C4'-P-C4' energy: -80.806
flat angles P-C4'-P energy: -63.756
tors. eta vs tors. theta energy: -103.655
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1332.100616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.100616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.947715 (E_RNA)
where:
Base-Base interactions energy: -947.950
where: short stacking energy: -386.684
Base-Backbone interact. energy: -2.912
local terms energy: -383.085053
where:
bonds (distance) C4'-P energy: -64.858
bonds (distance) P-C4' energy: -70.047
flat angles C4'-P-C4' energy: -78.420
flat angles P-C4'-P energy: -51.449
tors. eta vs tors. theta energy: -118.311
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: 3, replica: 9
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1237.925382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.925382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.951136 (E_RNA)
where:
Base-Base interactions energy: -884.318
where: short stacking energy: -345.450
Base-Backbone interact. energy: 0.947
local terms energy: -356.580207
where:
bonds (distance) C4'-P energy: -61.657
bonds (distance) P-C4' energy: -66.954
flat angles C4'-P-C4' energy: -70.594
flat angles P-C4'-P energy: -54.609
tors. eta vs tors. theta energy: -102.766
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1266.708786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.708786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.042664 (E_RNA)
where:
Base-Base interactions energy: -914.665
where: short stacking energy: -355.589
Base-Backbone interact. energy: -1.326
local terms energy: -352.051321
where:
bonds (distance) C4'-P energy: -54.892
bonds (distance) P-C4' energy: -67.545
flat angles C4'-P-C4' energy: -71.348
flat angles P-C4'-P energy: -54.960
tors. eta vs tors. theta energy: -103.307
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -1187.630606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.630606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.985750 (E_RNA)
where:
Base-Base interactions energy: -831.639
where: short stacking energy: -346.128
Base-Backbone interact. energy: 0.256
local terms energy: -357.602424
where:
bonds (distance) C4'-P energy: -66.878
bonds (distance) P-C4' energy: -62.152
flat angles C4'-P-C4' energy: -74.330
flat angles P-C4'-P energy: -47.549
tors. eta vs tors. theta energy: -106.694
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -1127.100471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.100471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.665227 (E_RNA)
where:
Base-Base interactions energy: -809.521
where: short stacking energy: -320.160
Base-Backbone interact. energy: -1.080
local terms energy: -319.063892
where:
bonds (distance) C4'-P energy: -52.560
bonds (distance) P-C4' energy: -56.541
flat angles C4'-P-C4' energy: -73.542
flat angles P-C4'-P energy: -44.064
tors. eta vs tors. theta energy: -92.358
Dist. restrs. and SS energy: 2.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -1114.719266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.719266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.247936 (E_RNA)
where:
Base-Base interactions energy: -807.304
where: short stacking energy: -314.479
Base-Backbone interact. energy: -0.416
local terms energy: -307.528160
where:
bonds (distance) C4'-P energy: -50.704
bonds (distance) P-C4' energy: -41.687
flat angles C4'-P-C4' energy: -80.602
flat angles P-C4'-P energy: -45.393
tors. eta vs tors. theta energy: -89.143
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -1071.338497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.338497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.831592 (E_RNA)
where:
Base-Base interactions energy: -770.935
where: short stacking energy: -306.769
Base-Backbone interact. energy: -2.604
local terms energy: -301.366896
where:
bonds (distance) C4'-P energy: -59.316
bonds (distance) P-C4' energy: -44.893
flat angles C4'-P-C4' energy: -66.589
flat angles P-C4'-P energy: -37.120
tors. eta vs tors. theta energy: -93.448
Dist. restrs. and SS energy: 3.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -1057.123563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.123563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.915216 (E_RNA)
where:
Base-Base interactions energy: -767.793
where: short stacking energy: -293.720
Base-Backbone interact. energy: -0.685
local terms energy: -291.437348
where:
bonds (distance) C4'-P energy: -53.796
bonds (distance) P-C4' energy: -52.754
flat angles C4'-P-C4' energy: -62.161
flat angles P-C4'-P energy: -33.011
tors. eta vs tors. theta energy: -89.715
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -924.928973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.928973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.377493 (E_RNA)
where:
Base-Base interactions energy: -671.227
where: short stacking energy: -268.663
Base-Backbone interact. energy: -0.435
local terms energy: -262.715557
where:
bonds (distance) C4'-P energy: -57.317
bonds (distance) P-C4' energy: -48.187
flat angles C4'-P-C4' energy: -52.774
flat angles P-C4'-P energy: -28.635
tors. eta vs tors. theta energy: -75.803
Dist. restrs. and SS energy: 9.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1334.114267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.114267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.670829 (E_RNA)
where:
Base-Base interactions energy: -955.885
where: short stacking energy: -372.292
Base-Backbone interact. energy: -0.769
local terms energy: -379.016636
where:
bonds (distance) C4'-P energy: -65.322
bonds (distance) P-C4' energy: -70.242
flat angles C4'-P-C4' energy: -81.969
flat angles P-C4'-P energy: -54.291
tors. eta vs tors. theta energy: -107.193
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: 2, replica: 1
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1324.467048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.467048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.954215 (E_RNA)
where:
Base-Base interactions energy: -945.268
where: short stacking energy: -385.515
Base-Backbone interact. energy: -0.773
local terms energy: -379.913333
where:
bonds (distance) C4'-P energy: -69.407
bonds (distance) P-C4' energy: -67.099
flat angles C4'-P-C4' energy: -81.603
flat angles P-C4'-P energy: -49.003
tors. eta vs tors. theta energy: -112.802
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: 3, replica: 9
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1214.956539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.956539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.034356 (E_RNA)
where:
Base-Base interactions energy: -852.463
where: short stacking energy: -352.161
Base-Backbone interact. energy: 0.717
local terms energy: -365.288107
where:
bonds (distance) C4'-P energy: -63.247
bonds (distance) P-C4' energy: -71.537
flat angles C4'-P-C4' energy: -69.260
flat angles P-C4'-P energy: -54.109
tors. eta vs tors. theta energy: -107.135
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1254.782837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.782837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.127687 (E_RNA)
where:
Base-Base interactions energy: -908.611
where: short stacking energy: -349.915
Base-Backbone interact. energy: -0.444
local terms energy: -348.376352
where:
bonds (distance) C4'-P energy: -54.000
bonds (distance) P-C4' energy: -75.498
flat angles C4'-P-C4' energy: -80.326
flat angles P-C4'-P energy: -47.133
tors. eta vs tors. theta energy: -91.420
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -1192.159968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.159968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.669029 (E_RNA)
where:
Base-Base interactions energy: -850.536
where: short stacking energy: -351.611
Base-Backbone interact. energy: -0.352
local terms energy: -343.781445
where:
bonds (distance) C4'-P energy: -63.263
bonds (distance) P-C4' energy: -54.936
flat angles C4'-P-C4' energy: -72.531
flat angles P-C4'-P energy: -55.126
tors. eta vs tors. theta energy: -97.925
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -1132.007141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.007141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.353072 (E_RNA)
where:
Base-Base interactions energy: -800.337
where: short stacking energy: -328.668
Base-Backbone interact. energy: -0.338
local terms energy: -333.677659
where:
bonds (distance) C4'-P energy: -64.066
bonds (distance) P-C4' energy: -59.278
flat angles C4'-P-C4' energy: -71.259
flat angles P-C4'-P energy: -43.904
tors. eta vs tors. theta energy: -95.171
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -1126.385649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.385649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.773786 (E_RNA)
where:
Base-Base interactions energy: -816.002
where: short stacking energy: -328.947
Base-Backbone interact. energy: -1.012
local terms energy: -310.759790
where:
bonds (distance) C4'-P energy: -52.986
bonds (distance) P-C4' energy: -57.973
flat angles C4'-P-C4' energy: -72.559
flat angles P-C4'-P energy: -39.138
tors. eta vs tors. theta energy: -88.103
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: 8, replica: 4
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -1093.324482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.324482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.647456 (E_RNA)
where:
Base-Base interactions energy: -775.503
where: short stacking energy: -320.055
Base-Backbone interact. energy: -0.118
local terms energy: -320.026586
where:
bonds (distance) C4'-P energy: -45.642
bonds (distance) P-C4' energy: -62.805
flat angles C4'-P-C4' energy: -76.027
flat angles P-C4'-P energy: -39.695
tors. eta vs tors. theta energy: -95.858
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -999.798587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.798587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.576690 (E_RNA)
where:
Base-Base interactions energy: -731.816
where: short stacking energy: -285.576
Base-Backbone interact. energy: 2.294
local terms energy: -273.055260
where:
bonds (distance) C4'-P energy: -45.327
bonds (distance) P-C4' energy: -44.231
flat angles C4'-P-C4' energy: -67.100
flat angles P-C4'-P energy: -37.249
tors. eta vs tors. theta energy: -79.149
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: 10
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -972.301161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.301161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.358201 (E_RNA)
where:
Base-Base interactions energy: -705.655
where: short stacking energy: -272.978
Base-Backbone interact. energy: -2.406
local terms energy: -269.297654
where:
bonds (distance) C4'-P energy: -50.166
bonds (distance) P-C4' energy: -41.458
flat angles C4'-P-C4' energy: -57.834
flat angles P-C4'-P energy: -47.780
tors. eta vs tors. theta energy: -72.059
Dist. restrs. and SS energy: 5.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1339.315862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.315862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.102911 (E_RNA)
where:
Base-Base interactions energy: -958.042
where: short stacking energy: -384.325
Base-Backbone interact. energy: -2.400
local terms energy: -380.660729
where:
bonds (distance) C4'-P energy: -73.292
bonds (distance) P-C4' energy: -67.948
flat angles C4'-P-C4' energy: -73.534
flat angles P-C4'-P energy: -62.384
tors. eta vs tors. theta energy: -103.503
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1318.881137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.881137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.786107 (E_RNA)
where:
Base-Base interactions energy: -948.240
where: short stacking energy: -380.178
Base-Backbone interact. energy: -1.181
local terms energy: -372.365576
where:
bonds (distance) C4'-P energy: -60.551
bonds (distance) P-C4' energy: -67.110
flat angles C4'-P-C4' energy: -75.753
flat angles P-C4'-P energy: -53.586
tors. eta vs tors. theta energy: -115.366
Dist. restrs. and SS energy: 2.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1258.009029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.009029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.966125 (E_RNA)
where:
Base-Base interactions energy: -901.266
where: short stacking energy: -356.104
Base-Backbone interact. energy: -2.081
local terms energy: -356.619834
where:
bonds (distance) C4'-P energy: -60.647
bonds (distance) P-C4' energy: -74.560
flat angles C4'-P-C4' energy: -80.817
flat angles P-C4'-P energy: -43.297
tors. eta vs tors. theta energy: -97.299
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1200.319895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.319895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.102149 (E_RNA)
where:
Base-Base interactions energy: -858.454
where: short stacking energy: -348.537
Base-Backbone interact. energy: -0.384
local terms energy: -343.263925
where:
bonds (distance) C4'-P energy: -61.993
bonds (distance) P-C4' energy: -65.938
flat angles C4'-P-C4' energy: -72.057
flat angles P-C4'-P energy: -45.455
tors. eta vs tors. theta energy: -97.822
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1156.111222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.111222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.401673 (E_RNA)
where:
Base-Base interactions energy: -817.274
where: short stacking energy: -341.544
Base-Backbone interact. energy: -1.423
local terms energy: -339.704880
where:
bonds (distance) C4'-P energy: -61.749
bonds (distance) P-C4' energy: -53.960
flat angles C4'-P-C4' energy: -67.773
flat angles P-C4'-P energy: -54.784
tors. eta vs tors. theta energy: -101.439
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -1143.531564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.531564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.683164 (E_RNA)
where:
Base-Base interactions energy: -788.216
where: short stacking energy: -318.654
Base-Backbone interact. energy: -1.011
local terms energy: -355.456203
where:
bonds (distance) C4'-P energy: -65.460
bonds (distance) P-C4' energy: -72.001
flat angles C4'-P-C4' energy: -72.304
flat angles P-C4'-P energy: -49.875
tors. eta vs tors. theta energy: -95.816
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -1115.071240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.071240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.175860 (E_RNA)
where:
Base-Base interactions energy: -797.997
where: short stacking energy: -326.346
Base-Backbone interact. energy: -0.441
local terms energy: -318.737602
where:
bonds (distance) C4'-P energy: -53.395
bonds (distance) P-C4' energy: -61.336
flat angles C4'-P-C4' energy: -68.967
flat angles P-C4'-P energy: -40.942
tors. eta vs tors. theta energy: -94.097
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -1098.487941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.487941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.971543 (E_RNA)
where:
Base-Base interactions energy: -785.085
where: short stacking energy: -321.988
Base-Backbone interact. energy: -0.689
local terms energy: -315.197585
where:
bonds (distance) C4'-P energy: -55.605
bonds (distance) P-C4' energy: -55.655
flat angles C4'-P-C4' energy: -63.926
flat angles P-C4'-P energy: -44.344
tors. eta vs tors. theta energy: -95.668
Dist. restrs. and SS energy: 2.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -1009.675209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.675209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.289908 (E_RNA)
where:
Base-Base interactions energy: -723.128
where: short stacking energy: -293.753
Base-Backbone interact. energy: -2.845
local terms energy: -293.316482
where:
bonds (distance) C4'-P energy: -58.569
bonds (distance) P-C4' energy: -53.758
flat angles C4'-P-C4' energy: -66.605
flat angles P-C4'-P energy: -35.757
tors. eta vs tors. theta energy: -78.627
Dist. restrs. and SS energy: 9.615 (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: 390
Temperature: 1.350000
Total energy: -997.247015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.247015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.960524 (E_RNA)
where:
Base-Base interactions energy: -716.698
where: short stacking energy: -279.442
Base-Backbone interact. energy: -1.101
local terms energy: -282.161080
where:
bonds (distance) C4'-P energy: -43.606
bonds (distance) P-C4' energy: -65.868
flat angles C4'-P-C4' energy: -56.557
flat angles P-C4'-P energy: -40.028
tors. eta vs tors. theta energy: -76.103
Dist. restrs. and SS energy: 2.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1339.575267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.575267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.320690 (E_RNA)
where:
Base-Base interactions energy: -962.051
where: short stacking energy: -383.740
Base-Backbone interact. energy: 2.862
local terms energy: -382.131527
where:
bonds (distance) C4'-P energy: -70.805
bonds (distance) P-C4' energy: -72.082
flat angles C4'-P-C4' energy: -81.825
flat angles P-C4'-P energy: -54.860
tors. eta vs tors. theta energy: -102.560
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1308.918791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.918791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.028117 (E_RNA)
where:
Base-Base interactions energy: -936.859
where: short stacking energy: -379.663
Base-Backbone interact. energy: -1.292
local terms energy: -371.877397
where:
bonds (distance) C4'-P energy: -55.525
bonds (distance) P-C4' energy: -60.922
flat angles C4'-P-C4' energy: -77.447
flat angles P-C4'-P energy: -61.425
tors. eta vs tors. theta energy: -116.559
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: 3, replica: 6
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1260.906849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.906849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.875648 (E_RNA)
where:
Base-Base interactions energy: -891.456
where: short stacking energy: -354.756
Base-Backbone interact. energy: 0.491
local terms energy: -372.910746
where:
bonds (distance) C4'-P energy: -68.797
bonds (distance) P-C4' energy: -67.327
flat angles C4'-P-C4' energy: -85.571
flat angles P-C4'-P energy: -50.290
tors. eta vs tors. theta energy: -100.926
Dist. restrs. and SS energy: 2.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1230.662730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.662730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.615072 (E_RNA)
where:
Base-Base interactions energy: -874.244
where: short stacking energy: -359.759
Base-Backbone interact. energy: -3.833
local terms energy: -354.538169
where:
bonds (distance) C4'-P energy: -55.141
bonds (distance) P-C4' energy: -66.895
flat angles C4'-P-C4' energy: -74.225
flat angles P-C4'-P energy: -51.970
tors. eta vs tors. theta energy: -106.308
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1174.596341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.596341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.785077 (E_RNA)
where:
Base-Base interactions energy: -843.389
where: short stacking energy: -333.367
Base-Backbone interact. energy: -1.026
local terms energy: -332.369958
where:
bonds (distance) C4'-P energy: -51.942
bonds (distance) P-C4' energy: -61.257
flat angles C4'-P-C4' energy: -72.737
flat angles P-C4'-P energy: -48.310
tors. eta vs tors. theta energy: -98.125
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: 6, replica: 8
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -1125.387053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.387053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.310639 (E_RNA)
where:
Base-Base interactions energy: -823.330
where: short stacking energy: -334.384
Base-Backbone interact. energy: -1.585
local terms energy: -302.395431
where:
bonds (distance) C4'-P energy: -52.997
bonds (distance) P-C4' energy: -44.588
flat angles C4'-P-C4' energy: -69.974
flat angles P-C4'-P energy: -41.012
tors. eta vs tors. theta energy: -93.826
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -1129.526528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.526528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.889486 (E_RNA)
where:
Base-Base interactions energy: -793.741
where: short stacking energy: -318.755
Base-Backbone interact. energy: -0.538
local terms energy: -337.610533
where:
bonds (distance) C4'-P energy: -54.252
bonds (distance) P-C4' energy: -67.640
flat angles C4'-P-C4' energy: -67.870
flat angles P-C4'-P energy: -53.714
tors. eta vs tors. theta energy: -94.134
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -1088.939650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.939650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.186435 (E_RNA)
where:
Base-Base interactions energy: -786.238
where: short stacking energy: -310.065
Base-Backbone interact. energy: -1.174
local terms energy: -303.775090
where:
bonds (distance) C4'-P energy: -43.571
bonds (distance) P-C4' energy: -61.240
flat angles C4'-P-C4' energy: -67.032
flat angles P-C4'-P energy: -43.184
tors. eta vs tors. theta energy: -88.749
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -947.739606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.739606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.024977 (E_RNA)
where:
Base-Base interactions energy: -685.278
where: short stacking energy: -263.621
Base-Backbone interact. energy: 1.486
local terms energy: -269.232881
where:
bonds (distance) C4'-P energy: -56.812
bonds (distance) P-C4' energy: -67.330
flat angles C4'-P-C4' energy: -46.595
flat angles P-C4'-P energy: -38.404
tors. eta vs tors. theta energy: -60.091
Dist. restrs. and SS energy: 5.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -1011.087559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.087559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.208926 (E_RNA)
where:
Base-Base interactions energy: -753.131
where: short stacking energy: -285.174
Base-Backbone interact. energy: 1.038
local terms energy: -265.115209
where:
bonds (distance) C4'-P energy: -48.194
bonds (distance) P-C4' energy: -42.367
flat angles C4'-P-C4' energy: -56.751
flat angles P-C4'-P energy: -40.843
tors. eta vs tors. theta energy: -76.961
Dist. restrs. and SS energy: 6.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1334.151851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.151851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.501668 (E_RNA)
where:
Base-Base interactions energy: -952.595
where: short stacking energy: -381.425
Base-Backbone interact. energy: -2.968
local terms energy: -380.938491
where:
bonds (distance) C4'-P energy: -64.872
bonds (distance) P-C4' energy: -73.434
flat angles C4'-P-C4' energy: -79.573
flat angles P-C4'-P energy: -53.327
tors. eta vs tors. theta energy: -109.733
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1329.346174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.346174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.834229 (E_RNA)
where:
Base-Base interactions energy: -949.873
where: short stacking energy: -373.345
Base-Backbone interact. energy: -1.040
local terms energy: -379.921137
where:
bonds (distance) C4'-P energy: -67.578
bonds (distance) P-C4' energy: -67.355
flat angles C4'-P-C4' energy: -76.690
flat angles P-C4'-P energy: -51.932
tors. eta vs tors. theta energy: -116.366
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1258.690762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.690762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.302959 (E_RNA)
where:
Base-Base interactions energy: -894.937
where: short stacking energy: -363.808
Base-Backbone interact. energy: -0.524
local terms energy: -364.841781
where:
bonds (distance) C4'-P energy: -67.245
bonds (distance) P-C4' energy: -60.880
flat angles C4'-P-C4' energy: -71.119
flat angles P-C4'-P energy: -55.586
tors. eta vs tors. theta energy: -110.011
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -1223.075173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.075173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.256770 (E_RNA)
where:
Base-Base interactions energy: -877.788
where: short stacking energy: -342.775
Base-Backbone interact. energy: -1.156
local terms energy: -348.365325
where:
bonds (distance) C4'-P energy: -64.343
bonds (distance) P-C4' energy: -58.925
flat angles C4'-P-C4' energy: -74.607
flat angles P-C4'-P energy: -54.457
tors. eta vs tors. theta energy: -96.033
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1183.142513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.142513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.705568 (E_RNA)
where:
Base-Base interactions energy: -838.089
where: short stacking energy: -347.904
Base-Backbone interact. energy: 0.927
local terms energy: -347.543385
where:
bonds (distance) C4'-P energy: -69.435
bonds (distance) P-C4' energy: -60.754
flat angles C4'-P-C4' energy: -70.759
flat angles P-C4'-P energy: -43.842
tors. eta vs tors. theta energy: -102.754
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -1152.240712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.240712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.145398 (E_RNA)
where:
Base-Base interactions energy: -817.357
where: short stacking energy: -327.639
Base-Backbone interact. energy: -2.011
local terms energy: -334.776879
where:
bonds (distance) C4'-P energy: -51.097
bonds (distance) P-C4' energy: -58.120
flat angles C4'-P-C4' energy: -77.639
flat angles P-C4'-P energy: -50.272
tors. eta vs tors. theta energy: -97.649
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -1092.026701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.026701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.591921 (E_RNA)
where:
Base-Base interactions energy: -778.969
where: short stacking energy: -317.052
Base-Backbone interact. energy: -0.912
local terms energy: -314.711090
where:
bonds (distance) C4'-P energy: -62.258
bonds (distance) P-C4' energy: -56.234
flat angles C4'-P-C4' energy: -71.274
flat angles P-C4'-P energy: -39.508
tors. eta vs tors. theta energy: -85.438
Dist. restrs. and SS energy: 2.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -1096.770089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.770089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.487590 (E_RNA)
where:
Base-Base interactions energy: -762.542
where: short stacking energy: -311.987
Base-Backbone interact. energy: -1.213
local terms energy: -335.803699
where:
bonds (distance) C4'-P energy: -54.269
bonds (distance) P-C4' energy: -60.943
flat angles C4'-P-C4' energy: -72.155
flat angles P-C4'-P energy: -57.927
tors. eta vs tors. theta energy: -90.509
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -1035.485585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.485585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.853780 (E_RNA)
where:
Base-Base interactions energy: -733.409
where: short stacking energy: -290.579
Base-Backbone interact. energy: 1.934
local terms energy: -306.378569
where:
bonds (distance) C4'-P energy: -57.306
bonds (distance) P-C4' energy: -61.441
flat angles C4'-P-C4' energy: -57.321
flat angles P-C4'-P energy: -46.881
tors. eta vs tors. theta energy: -83.431
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: 10
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -945.454439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.454439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.585916 (E_RNA)
where:
Base-Base interactions energy: -681.336
where: short stacking energy: -255.833
Base-Backbone interact. energy: -1.216
local terms energy: -270.033995
where:
bonds (distance) C4'-P energy: -44.492
bonds (distance) P-C4' energy: -50.227
flat angles C4'-P-C4' energy: -66.286
flat angles P-C4'-P energy: -42.622
tors. eta vs tors. theta energy: -66.406
Dist. restrs. and SS energy: 7.131 (S_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: 393
Temperature: 0.900000
Total energy: -1345.876362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.876362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.198054 (E_RNA)
where:
Base-Base interactions energy: -962.780
where: short stacking energy: -389.264
Base-Backbone interact. energy: -2.521
local terms energy: -381.896888
where:
bonds (distance) C4'-P energy: -55.538
bonds (distance) P-C4' energy: -69.960
flat angles C4'-P-C4' energy: -85.136
flat angles P-C4'-P energy: -57.406
tors. eta vs tors. theta energy: -113.857
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1310.650998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.650998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.870295 (E_RNA)
where:
Base-Base interactions energy: -929.425
where: short stacking energy: -362.508
Base-Backbone interact. energy: -2.488
local terms energy: -380.957073
where:
bonds (distance) C4'-P energy: -69.146
bonds (distance) P-C4' energy: -69.665
flat angles C4'-P-C4' energy: -80.739
flat angles P-C4'-P energy: -50.963
tors. eta vs tors. theta energy: -110.444
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: 3, replica: 9
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1242.391901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.391901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.930472 (E_RNA)
where:
Base-Base interactions energy: -866.521
where: short stacking energy: -361.164
Base-Backbone interact. energy: -0.775
local terms energy: -376.634903
where:
bonds (distance) C4'-P energy: -63.648
bonds (distance) P-C4' energy: -74.649
flat angles C4'-P-C4' energy: -82.044
flat angles P-C4'-P energy: -51.802
tors. eta vs tors. theta energy: -104.492
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1245.569582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.569582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.183253 (E_RNA)
where:
Base-Base interactions energy: -898.990
where: short stacking energy: -363.555
Base-Backbone interact. energy: -1.366
local terms energy: -348.910275
where:
bonds (distance) C4'-P energy: -59.088
bonds (distance) P-C4' energy: -65.069
flat angles C4'-P-C4' energy: -65.150
flat angles P-C4'-P energy: -54.549
tors. eta vs tors. theta energy: -105.054
Dist. restrs. and SS energy: 3.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -1171.066252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.066252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.218968 (E_RNA)
where:
Base-Base interactions energy: -830.208
where: short stacking energy: -337.851
Base-Backbone interact. energy: 2.956
local terms energy: -345.967423
where:
bonds (distance) C4'-P energy: -56.399
bonds (distance) P-C4' energy: -63.379
flat angles C4'-P-C4' energy: -72.064
flat angles P-C4'-P energy: -51.982
tors. eta vs tors. theta energy: -102.144
Dist. restrs. and SS energy: 2.153 (S_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: 393
Temperature: 1.150000
Total energy: -1112.411333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.411333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.499352 (E_RNA)
where:
Base-Base interactions energy: -799.259
where: short stacking energy: -315.470
Base-Backbone interact. energy: -1.337
local terms energy: -313.902714
where:
bonds (distance) C4'-P energy: -63.732
bonds (distance) P-C4' energy: -55.212
flat angles C4'-P-C4' energy: -61.217
flat angles P-C4'-P energy: -48.336
tors. eta vs tors. theta energy: -85.406
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -1113.016184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.016184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.219424 (E_RNA)
where:
Base-Base interactions energy: -799.004
where: short stacking energy: -320.782
Base-Backbone interact. energy: 1.565
local terms energy: -317.781033
where:
bonds (distance) C4'-P energy: -53.117
bonds (distance) P-C4' energy: -64.366
flat angles C4'-P-C4' energy: -67.389
flat angles P-C4'-P energy: -47.314
tors. eta vs tors. theta energy: -85.595
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -1095.084423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.084423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.621258 (E_RNA)
where:
Base-Base interactions energy: -777.501
where: short stacking energy: -309.183
Base-Backbone interact. energy: 3.697
local terms energy: -323.095678
where:
bonds (distance) C4'-P energy: -51.391
bonds (distance) P-C4' energy: -52.688
flat angles C4'-P-C4' energy: -77.821
flat angles P-C4'-P energy: -48.665
tors. eta vs tors. theta energy: -92.530
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -1080.884453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.884453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.772812 (E_RNA)
where:
Base-Base interactions energy: -773.953
where: short stacking energy: -297.001
Base-Backbone interact. energy: -0.321
local terms energy: -308.765261
where:
bonds (distance) C4'-P energy: -57.302
bonds (distance) P-C4' energy: -72.454
flat angles C4'-P-C4' energy: -59.068
flat angles P-C4'-P energy: -33.224
tors. eta vs tors. theta energy: -86.716
Dist. restrs. and SS energy: 1.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -950.529394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.529394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.458470 (E_RNA)
where:
Base-Base interactions energy: -674.103
where: short stacking energy: -247.114
Base-Backbone interact. energy: 0.687
local terms energy: -281.041573
where:
bonds (distance) C4'-P energy: -51.964
bonds (distance) P-C4' energy: -63.653
flat angles C4'-P-C4' energy: -57.220
flat angles P-C4'-P energy: -39.774
tors. eta vs tors. theta energy: -68.430
Dist. restrs. and SS energy: 3.929 (S_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: 394
Temperature: 0.900000
Total energy: -1344.835450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.835450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.230205 (E_RNA)
where:
Base-Base interactions energy: -966.633
where: short stacking energy: -383.281
Base-Backbone interact. energy: -1.653
local terms energy: -378.944070
where:
bonds (distance) C4'-P energy: -68.941
bonds (distance) P-C4' energy: -59.906
flat angles C4'-P-C4' energy: -81.773
flat angles P-C4'-P energy: -57.732
tors. eta vs tors. theta energy: -110.593
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1323.036327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.036327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.957812 (E_RNA)
where:
Base-Base interactions energy: -953.481
where: short stacking energy: -381.227
Base-Backbone interact. energy: -2.893
local terms energy: -368.584166
where:
bonds (distance) C4'-P energy: -65.978
bonds (distance) P-C4' energy: -55.694
flat angles C4'-P-C4' energy: -69.888
flat angles P-C4'-P energy: -58.880
tors. eta vs tors. theta energy: -118.144
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1232.122138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.122138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.894749 (E_RNA)
where:
Base-Base interactions energy: -868.804
where: short stacking energy: -358.690
Base-Backbone interact. energy: 0.243
local terms energy: -367.334385
where:
bonds (distance) C4'-P energy: -69.935
bonds (distance) P-C4' energy: -62.880
flat angles C4'-P-C4' energy: -75.912
flat angles P-C4'-P energy: -50.143
tors. eta vs tors. theta energy: -108.464
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: 4, replica: 6
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1261.157315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.157315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.481686 (E_RNA)
where:
Base-Base interactions energy: -899.317
where: short stacking energy: -369.421
Base-Backbone interact. energy: 0.349
local terms energy: -364.512732
where:
bonds (distance) C4'-P energy: -59.243
bonds (distance) P-C4' energy: -71.137
flat angles C4'-P-C4' energy: -75.163
flat angles P-C4'-P energy: -53.611
tors. eta vs tors. theta energy: -105.358
Dist. restrs. and SS energy: 2.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -1164.817015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.817015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.996555 (E_RNA)
where:
Base-Base interactions energy: -835.071
where: short stacking energy: -337.717
Base-Backbone interact. energy: -1.351
local terms energy: -332.575024
where:
bonds (distance) C4'-P energy: -65.118
bonds (distance) P-C4' energy: -64.339
flat angles C4'-P-C4' energy: -76.777
flat angles P-C4'-P energy: -38.383
tors. eta vs tors. theta energy: -87.957
Dist. restrs. and SS energy: 4.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -1139.652684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.652684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.534024 (E_RNA)
where:
Base-Base interactions energy: -819.461
where: short stacking energy: -344.069
Base-Backbone interact. energy: -0.852
local terms energy: -321.220772
where:
bonds (distance) C4'-P energy: -50.031
bonds (distance) P-C4' energy: -60.853
flat angles C4'-P-C4' energy: -72.172
flat angles P-C4'-P energy: -41.461
tors. eta vs tors. theta energy: -96.704
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: 5
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -1129.093560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.093560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.399770 (E_RNA)
where:
Base-Base interactions energy: -802.506
where: short stacking energy: -325.654
Base-Backbone interact. energy: -0.553
local terms energy: -330.340858
where:
bonds (distance) C4'-P energy: -52.044
bonds (distance) P-C4' energy: -64.347
flat angles C4'-P-C4' energy: -65.174
flat angles P-C4'-P energy: -51.654
tors. eta vs tors. theta energy: -97.123
Dist. restrs. and SS energy: 4.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -1077.408604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.408604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.012923 (E_RNA)
where:
Base-Base interactions energy: -765.568
where: short stacking energy: -307.997
Base-Backbone interact. energy: -0.714
local terms energy: -313.731657
where:
bonds (distance) C4'-P energy: -56.342
bonds (distance) P-C4' energy: -61.363
flat angles C4'-P-C4' energy: -62.251
flat angles P-C4'-P energy: -45.269
tors. eta vs tors. theta energy: -88.506
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: 9, replica: 4
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -1055.775318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.775318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.347144 (E_RNA)
where:
Base-Base interactions energy: -765.670
where: short stacking energy: -311.332
Base-Backbone interact. energy: -1.530
local terms energy: -294.276276
where:
bonds (distance) C4'-P energy: -60.196
bonds (distance) P-C4' energy: -60.617
flat angles C4'-P-C4' energy: -58.651
flat angles P-C4'-P energy: -34.732
tors. eta vs tors. theta energy: -80.080
Dist. restrs. and SS energy: 3.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -973.252214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.252214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.027342 (E_RNA)
where:
Base-Base interactions energy: -702.249
where: short stacking energy: -275.337
Base-Backbone interact. energy: -0.260
local terms energy: -277.518674
where:
bonds (distance) C4'-P energy: -51.251
bonds (distance) P-C4' energy: -57.509
flat angles C4'-P-C4' energy: -56.568
flat angles P-C4'-P energy: -43.021
tors. eta vs tors. theta energy: -69.169
Dist. restrs. and SS energy: 6.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1343.705424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.705424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.789982 (E_RNA)
where:
Base-Base interactions energy: -971.941
where: short stacking energy: -396.292
Base-Backbone interact. energy: -1.845
local terms energy: -372.004477
where:
bonds (distance) C4'-P energy: -59.215
bonds (distance) P-C4' energy: -60.199
flat angles C4'-P-C4' energy: -81.501
flat angles P-C4'-P energy: -63.905
tors. eta vs tors. theta energy: -107.185
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1321.172038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.172038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.967018 (E_RNA)
where:
Base-Base interactions energy: -934.222
where: short stacking energy: -382.245
Base-Backbone interact. energy: -1.100
local terms energy: -388.645089
where:
bonds (distance) C4'-P energy: -68.997
bonds (distance) P-C4' energy: -68.684
flat angles C4'-P-C4' energy: -78.235
flat angles P-C4'-P energy: -52.182
tors. eta vs tors. theta energy: -120.546
Dist. restrs. and SS energy: 2.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1244.965100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.965100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.980433 (E_RNA)
where:
Base-Base interactions energy: -866.776
where: short stacking energy: -354.077
Base-Backbone interact. energy: -0.246
local terms energy: -380.958743
where:
bonds (distance) C4'-P energy: -59.583
bonds (distance) P-C4' energy: -72.480
flat angles C4'-P-C4' energy: -83.516
flat angles P-C4'-P energy: -57.750
tors. eta vs tors. theta energy: -107.630
Dist. restrs. and SS energy: 3.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -1187.424783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.424783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.495969 (E_RNA)
where:
Base-Base interactions energy: -858.296
where: short stacking energy: -323.454
Base-Backbone interact. energy: -0.284
local terms energy: -330.916333
where:
bonds (distance) C4'-P energy: -62.488
bonds (distance) P-C4' energy: -56.785
flat angles C4'-P-C4' energy: -74.274
flat angles P-C4'-P energy: -40.314
tors. eta vs tors. theta energy: -97.055
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1228.098994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.098994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.109542 (E_RNA)
where:
Base-Base interactions energy: -888.516
where: short stacking energy: -355.957
Base-Backbone interact. energy: -0.139
local terms energy: -341.455130
where:
bonds (distance) C4'-P energy: -53.173
bonds (distance) P-C4' energy: -60.168
flat angles C4'-P-C4' energy: -71.838
flat angles P-C4'-P energy: -59.378
tors. eta vs tors. theta energy: -96.899
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: 6, replica: 5
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -1150.129044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.129044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.313731 (E_RNA)
where:
Base-Base interactions energy: -819.712
where: short stacking energy: -322.716
Base-Backbone interact. energy: 0.982
local terms energy: -332.583635
where:
bonds (distance) C4'-P energy: -65.808
bonds (distance) P-C4' energy: -56.936
flat angles C4'-P-C4' energy: -69.070
flat angles P-C4'-P energy: -45.975
tors. eta vs tors. theta energy: -94.795
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: 7, replica: 7
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -1131.346272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.346272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.474944 (E_RNA)
where:
Base-Base interactions energy: -811.341
where: short stacking energy: -322.891
Base-Backbone interact. energy: 0.563
local terms energy: -322.696983
where:
bonds (distance) C4'-P energy: -52.402
bonds (distance) P-C4' energy: -59.805
flat angles C4'-P-C4' energy: -75.404
flat angles P-C4'-P energy: -38.193
tors. eta vs tors. theta energy: -96.893
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: 8, replica: 8
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -1096.437162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.437162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.336652 (E_RNA)
where:
Base-Base interactions energy: -788.442
where: short stacking energy: -304.283
Base-Backbone interact. energy: -2.674
local terms energy: -308.220682
where:
bonds (distance) C4'-P energy: -59.184
bonds (distance) P-C4' energy: -46.034
flat angles C4'-P-C4' energy: -67.561
flat angles P-C4'-P energy: -48.066
tors. eta vs tors. theta energy: -87.376
Dist. restrs. and SS energy: 2.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -1083.017927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.017927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.982857 (E_RNA)
where:
Base-Base interactions energy: -765.510
where: short stacking energy: -317.318
Base-Backbone interact. energy: -0.370
local terms energy: -319.102506
where:
bonds (distance) C4'-P energy: -62.478
bonds (distance) P-C4' energy: -52.501
flat angles C4'-P-C4' energy: -70.499
flat angles P-C4'-P energy: -47.318
tors. eta vs tors. theta energy: -86.306
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: 10, replica: 10
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -969.337305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.337305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.956406 (E_RNA)
where:
Base-Base interactions energy: -691.416
where: short stacking energy: -274.314
Base-Backbone interact. energy: 2.222
local terms energy: -282.762608
where:
bonds (distance) C4'-P energy: -52.534
bonds (distance) P-C4' energy: -50.683
flat angles C4'-P-C4' energy: -61.324
flat angles P-C4'-P energy: -46.191
tors. eta vs tors. theta energy: -72.031
Dist. restrs. and SS energy: 2.619 (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: 3
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1332.179399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.179399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.508179 (E_RNA)
where:
Base-Base interactions energy: -945.442
where: short stacking energy: -384.455
Base-Backbone interact. energy: -1.826
local terms energy: -386.240577
where:
bonds (distance) C4'-P energy: -73.390
bonds (distance) P-C4' energy: -74.117
flat angles C4'-P-C4' energy: -80.838
flat angles P-C4'-P energy: -51.780
tors. eta vs tors. theta energy: -106.117
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: 2, replica: 1
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1307.753038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.753038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.114707 (E_RNA)
where:
Base-Base interactions energy: -936.795
where: short stacking energy: -374.291
Base-Backbone interact. energy: -1.347
local terms energy: -370.972564
where:
bonds (distance) C4'-P energy: -63.678
bonds (distance) P-C4' energy: -63.318
flat angles C4'-P-C4' energy: -73.951
flat angles P-C4'-P energy: -55.615
tors. eta vs tors. theta energy: -114.411
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: 3, replica: 9
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -1242.804202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.804202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.303087 (E_RNA)
where:
Base-Base interactions energy: -891.069
where: short stacking energy: -371.754
Base-Backbone interact. energy: -0.535
local terms energy: -351.699183
where:
bonds (distance) C4'-P energy: -53.100
bonds (distance) P-C4' energy: -70.672
flat angles C4'-P-C4' energy: -71.802
flat angles P-C4'-P energy: -47.968
tors. eta vs tors. theta energy: -108.157
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: 2
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1205.802956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.802956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.232577 (E_RNA)
where:
Base-Base interactions energy: -845.826
where: short stacking energy: -344.976
Base-Backbone interact. energy: 1.235
local terms energy: -363.640838
where:
bonds (distance) C4'-P energy: -65.147
bonds (distance) P-C4' energy: -65.213
flat angles C4'-P-C4' energy: -80.448
flat angles P-C4'-P energy: -55.626
tors. eta vs tors. theta energy: -97.208
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1215.081650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.081650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.665301 (E_RNA)
where:
Base-Base interactions energy: -890.166
where: short stacking energy: -335.955
Base-Backbone interact. energy: -2.340
local terms energy: -328.310938
where:
bonds (distance) C4'-P energy: -52.606
bonds (distance) P-C4' energy: -64.694
flat angles C4'-P-C4' energy: -63.416
flat angles P-C4'-P energy: -44.876
tors. eta vs tors. theta energy: -102.721
Dist. restrs. and SS energy: 4.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -1131.146091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.146091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.361680 (E_RNA)
where:
Base-Base interactions energy: -801.670
where: short stacking energy: -331.050
Base-Backbone interact. energy: 0.162
local terms energy: -332.853830
where:
bonds (distance) C4'-P energy: -65.633
bonds (distance) P-C4' energy: -62.989
flat angles C4'-P-C4' energy: -67.088
flat angles P-C4'-P energy: -45.758
tors. eta vs tors. theta energy: -91.386
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: 7, replica: 8
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -1130.118144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.118144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.807744 (E_RNA)
where:
Base-Base interactions energy: -799.306
where: short stacking energy: -320.261
Base-Backbone interact. energy: 0.370
local terms energy: -333.871729
where:
bonds (distance) C4'-P energy: -51.812
bonds (distance) P-C4' energy: -66.940
flat angles C4'-P-C4' energy: -72.742
flat angles P-C4'-P energy: -48.563
tors. eta vs tors. theta energy: -93.816
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: 8, replica: 7
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -1093.349760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.349760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.646282 (E_RNA)
where:
Base-Base interactions energy: -781.361
where: short stacking energy: -309.335
Base-Backbone interact. energy: 0.233
local terms energy: -314.517705
where:
bonds (distance) C4'-P energy: -58.496
bonds (distance) P-C4' energy: -55.463
flat angles C4'-P-C4' energy: -71.187
flat angles P-C4'-P energy: -46.677
tors. eta vs tors. theta energy: -82.695
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: 9, replica: 4
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -1043.636295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.636295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.002627 (E_RNA)
where:
Base-Base interactions energy: -760.349
where: short stacking energy: -300.352
Base-Backbone interact. energy: -1.024
local terms energy: -287.629251
where:
bonds (distance) C4'-P energy: -43.763
bonds (distance) P-C4' energy: -58.881
flat angles C4'-P-C4' energy: -61.077
flat angles P-C4'-P energy: -33.546
tors. eta vs tors. theta energy: -90.362
Dist. restrs. and SS energy: 5.366 (S_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: 396
Temperature: 1.350000
Total energy: -965.143760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.143760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.287772 (E_RNA)
where:
Base-Base interactions energy: -696.430
where: short stacking energy: -271.106
Base-Backbone interact. energy: 3.533
local terms energy: -279.390692
where:
bonds (distance) C4'-P energy: -44.597
bonds (distance) P-C4' energy: -63.576
flat angles C4'-P-C4' energy: -60.513
flat angles P-C4'-P energy: -36.647
tors. eta vs tors. theta energy: -74.058
Dist. restrs. and SS energy: 7.144 (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: 3
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1331.026208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.026208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.484926 (E_RNA)
where:
Base-Base interactions energy: -972.188
where: short stacking energy: -383.992
Base-Backbone interact. energy: -2.390
local terms energy: -357.907097
where:
bonds (distance) C4'-P energy: -44.039
bonds (distance) P-C4' energy: -66.491
flat angles C4'-P-C4' energy: -88.912
flat angles P-C4'-P energy: -52.589
tors. eta vs tors. theta energy: -105.876
Dist. restrs. and SS energy: 1.459 (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: 1
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1301.248211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.248211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.333501 (E_RNA)
where:
Base-Base interactions energy: -924.392
where: short stacking energy: -378.390
Base-Backbone interact. energy: -1.757
local terms energy: -377.184101
where:
bonds (distance) C4'-P energy: -59.447
bonds (distance) P-C4' energy: -69.058
flat angles C4'-P-C4' energy: -81.063
flat angles P-C4'-P energy: -57.787
tors. eta vs tors. theta energy: -109.829
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1249.480819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.480819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.351888 (E_RNA)
where:
Base-Base interactions energy: -876.813
where: short stacking energy: -375.893
Base-Backbone interact. energy: 0.241
local terms energy: -376.779992
where:
bonds (distance) C4'-P energy: -65.200
bonds (distance) P-C4' energy: -63.626
flat angles C4'-P-C4' energy: -71.638
flat angles P-C4'-P energy: -55.703
tors. eta vs tors. theta energy: -120.613
Dist. restrs. and SS energy: 3.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1230.262509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.262509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.529747 (E_RNA)
where:
Base-Base interactions energy: -906.331
where: short stacking energy: -365.126
Base-Backbone interact. energy: -0.610
local terms energy: -326.558655
where:
bonds (distance) C4'-P energy: -42.761
bonds (distance) P-C4' energy: -58.182
flat angles C4'-P-C4' energy: -71.566
flat angles P-C4'-P energy: -52.461
tors. eta vs tors. theta energy: -101.588
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1168.493283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.493283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.439180 (E_RNA)
where:
Base-Base interactions energy: -810.520
where: short stacking energy: -326.589
Base-Backbone interact. energy: 0.169
local terms energy: -360.088440
where:
bonds (distance) C4'-P energy: -68.591
bonds (distance) P-C4' energy: -60.926
flat angles C4'-P-C4' energy: -76.138
flat angles P-C4'-P energy: -54.158
tors. eta vs tors. theta energy: -100.275
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -1142.783525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.783525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.374732 (E_RNA)
where:
Base-Base interactions energy: -811.253
where: short stacking energy: -338.401
Base-Backbone interact. energy: 2.699
local terms energy: -335.820372
where:
bonds (distance) C4'-P energy: -47.873
bonds (distance) P-C4' energy: -67.360
flat angles C4'-P-C4' energy: -73.779
flat angles P-C4'-P energy: -45.242
tors. eta vs tors. theta energy: -101.567
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -1101.016609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.016609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.666017 (E_RNA)
where:
Base-Base interactions energy: -796.775
where: short stacking energy: -316.929
Base-Backbone interact. energy: 0.377
local terms energy: -305.268116
where:
bonds (distance) C4'-P energy: -54.278
bonds (distance) P-C4' energy: -56.449
flat angles C4'-P-C4' energy: -58.794
flat angles P-C4'-P energy: -45.331
tors. eta vs tors. theta energy: -90.416
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: 4
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -1066.457946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.457946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.839186 (E_RNA)
where:
Base-Base interactions energy: -754.000
where: short stacking energy: -297.190
Base-Backbone interact. energy: -2.460
local terms energy: -313.551022
where:
bonds (distance) C4'-P energy: -51.498
bonds (distance) P-C4' energy: -58.017
flat angles C4'-P-C4' energy: -69.091
flat angles P-C4'-P energy: -51.380
tors. eta vs tors. theta energy: -83.565
Dist. restrs. and SS energy: 3.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -1086.201712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.201712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.553181 (E_RNA)
where:
Base-Base interactions energy: -784.407
where: short stacking energy: -321.058
Base-Backbone interact. energy: -1.468
local terms energy: -302.678084
where:
bonds (distance) C4'-P energy: -54.098
bonds (distance) P-C4' energy: -44.684
flat angles C4'-P-C4' energy: -64.612
flat angles P-C4'-P energy: -47.705
tors. eta vs tors. theta energy: -91.580
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: 10, replica: 10
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -996.581034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.581034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.604444 (E_RNA)
where:
Base-Base interactions energy: -723.175
where: short stacking energy: -273.525
Base-Backbone interact. energy: -1.125
local terms energy: -280.304655
where:
bonds (distance) C4'-P energy: -49.893
bonds (distance) P-C4' energy: -62.990
flat angles C4'-P-C4' energy: -60.402
flat angles P-C4'-P energy: -33.565
tors. eta vs tors. theta energy: -73.455
Dist. restrs. and SS energy: 8.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1336.364211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.364211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.353155 (E_RNA)
where:
Base-Base interactions energy: -952.293
where: short stacking energy: -387.320
Base-Backbone interact. energy: -1.140
local terms energy: -384.919335
where:
bonds (distance) C4'-P energy: -65.842
bonds (distance) P-C4' energy: -64.146
flat angles C4'-P-C4' energy: -77.588
flat angles P-C4'-P energy: -58.758
tors. eta vs tors. theta energy: -118.586
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1305.689419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.689419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.856430 (E_RNA)
where:
Base-Base interactions energy: -939.683
where: short stacking energy: -376.924
Base-Backbone interact. energy: -0.013
local terms energy: -368.160755
where:
bonds (distance) C4'-P energy: -67.192
bonds (distance) P-C4' energy: -66.470
flat angles C4'-P-C4' energy: -77.955
flat angles P-C4'-P energy: -49.394
tors. eta vs tors. theta energy: -107.150
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: 3, replica: 6
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1260.793765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.793765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.649136 (E_RNA)
where:
Base-Base interactions energy: -911.941
where: short stacking energy: -373.100
Base-Backbone interact. energy: 0.287
local terms energy: -350.995014
where:
bonds (distance) C4'-P energy: -59.637
bonds (distance) P-C4' energy: -58.188
flat angles C4'-P-C4' energy: -74.381
flat angles P-C4'-P energy: -55.497
tors. eta vs tors. theta energy: -103.291
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1235.934717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.934717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.491780 (E_RNA)
where:
Base-Base interactions energy: -870.684
where: short stacking energy: -357.387
Base-Backbone interact. energy: -0.933
local terms energy: -366.875256
where:
bonds (distance) C4'-P energy: -61.859
bonds (distance) P-C4' energy: -65.590
flat angles C4'-P-C4' energy: -77.687
flat angles P-C4'-P energy: -53.215
tors. eta vs tors. theta energy: -108.524
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1159.394335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.394335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.960340 (E_RNA)
where:
Base-Base interactions energy: -811.871
where: short stacking energy: -330.082
Base-Backbone interact. energy: 1.174
local terms energy: -352.263274
where:
bonds (distance) C4'-P energy: -67.403
bonds (distance) P-C4' energy: -63.033
flat angles C4'-P-C4' energy: -72.628
flat angles P-C4'-P energy: -48.281
tors. eta vs tors. theta energy: -100.918
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -1128.166139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.166139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.272831 (E_RNA)
where:
Base-Base interactions energy: -790.870
where: short stacking energy: -312.806
Base-Backbone interact. energy: -0.980
local terms energy: -338.423294
where:
bonds (distance) C4'-P energy: -66.405
bonds (distance) P-C4' energy: -64.531
flat angles C4'-P-C4' energy: -68.575
flat angles P-C4'-P energy: -40.857
tors. eta vs tors. theta energy: -98.055
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -1107.985720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.985720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.519562 (E_RNA)
where:
Base-Base interactions energy: -797.167
where: short stacking energy: -307.539
Base-Backbone interact. energy: 1.502
local terms energy: -314.853889
where:
bonds (distance) C4'-P energy: -48.434
bonds (distance) P-C4' energy: -63.757
flat angles C4'-P-C4' energy: -68.611
flat angles P-C4'-P energy: -50.782
tors. eta vs tors. theta energy: -83.270
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: 398
Temperature: 1.250000
Total energy: -1056.026371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.026371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.232516 (E_RNA)
where:
Base-Base interactions energy: -754.829
where: short stacking energy: -294.034
Base-Backbone interact. energy: 1.468
local terms energy: -306.198150
where:
bonds (distance) C4'-P energy: -49.673
bonds (distance) P-C4' energy: -63.410
flat angles C4'-P-C4' energy: -58.536
flat angles P-C4'-P energy: -52.436
tors. eta vs tors. theta energy: -82.144
Dist. restrs. and SS energy: 3.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -1067.371079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.371079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.751097 (E_RNA)
where:
Base-Base interactions energy: -777.158
where: short stacking energy: -309.058
Base-Backbone interact. energy: 0.128
local terms energy: -292.721520
where:
bonds (distance) C4'-P energy: -47.153
bonds (distance) P-C4' energy: -53.887
flat angles C4'-P-C4' energy: -55.052
flat angles P-C4'-P energy: -42.556
tors. eta vs tors. theta energy: -94.073
Dist. restrs. and SS energy: 2.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -974.255166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.255166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.392674 (E_RNA)
where:
Base-Base interactions energy: -708.603
where: short stacking energy: -275.669
Base-Backbone interact. energy: -1.040
local terms energy: -269.749124
where:
bonds (distance) C4'-P energy: -44.629
bonds (distance) P-C4' energy: -51.994
flat angles C4'-P-C4' energy: -62.073
flat angles P-C4'-P energy: -33.603
tors. eta vs tors. theta energy: -77.451
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1338.987095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.987095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.501448 (E_RNA)
where:
Base-Base interactions energy: -958.562
where: short stacking energy: -383.701
Base-Backbone interact. energy: -1.660
local terms energy: -380.279357
where:
bonds (distance) C4'-P energy: -57.918
bonds (distance) P-C4' energy: -63.483
flat angles C4'-P-C4' energy: -83.955
flat angles P-C4'-P energy: -53.528
tors. eta vs tors. theta energy: -121.396
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: 2, replica: 3
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1295.832653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.832653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.705328 (E_RNA)
where:
Base-Base interactions energy: -915.321
where: short stacking energy: -376.306
Base-Backbone interact. energy: -1.647
local terms energy: -380.737195
where:
bonds (distance) C4'-P energy: -60.181
bonds (distance) P-C4' energy: -74.924
flat angles C4'-P-C4' energy: -80.530
flat angles P-C4'-P energy: -54.256
tors. eta vs tors. theta energy: -110.846
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: 3, replica: 6
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1275.282918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.282918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.364477 (E_RNA)
where:
Base-Base interactions energy: -916.868
where: short stacking energy: -369.472
Base-Backbone interact. energy: 3.738
local terms energy: -364.234758
where:
bonds (distance) C4'-P energy: -56.031
bonds (distance) P-C4' energy: -71.472
flat angles C4'-P-C4' energy: -78.632
flat angles P-C4'-P energy: -53.304
tors. eta vs tors. theta energy: -104.796
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1239.118545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.118545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.785353 (E_RNA)
where:
Base-Base interactions energy: -876.077
where: short stacking energy: -372.376
Base-Backbone interact. energy: 1.988
local terms energy: -367.696359
where:
bonds (distance) C4'-P energy: -70.588
bonds (distance) P-C4' energy: -55.161
flat angles C4'-P-C4' energy: -81.781
flat angles P-C4'-P energy: -54.045
tors. eta vs tors. theta energy: -106.122
Dist. restrs. and SS energy: 2.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -1159.299656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.299656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.488657 (E_RNA)
where:
Base-Base interactions energy: -826.130
where: short stacking energy: -355.485
Base-Backbone interact. energy: -0.572
local terms energy: -337.786915
where:
bonds (distance) C4'-P energy: -54.245
bonds (distance) P-C4' energy: -59.930
flat angles C4'-P-C4' energy: -72.427
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -104.904
Dist. restrs. and SS energy: 5.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -1164.933393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.933393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.594273 (E_RNA)
where:
Base-Base interactions energy: -805.909
where: short stacking energy: -321.545
Base-Backbone interact. energy: 0.718
local terms energy: -361.402724
where:
bonds (distance) C4'-P energy: -66.254
bonds (distance) P-C4' energy: -76.083
flat angles C4'-P-C4' energy: -74.428
flat angles P-C4'-P energy: -49.179
tors. eta vs tors. theta energy: -95.459
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: 7, replica: 2
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -1128.919591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.919591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.947592 (E_RNA)
where:
Base-Base interactions energy: -810.317
where: short stacking energy: -322.998
Base-Backbone interact. energy: -1.125
local terms energy: -318.505811
where:
bonds (distance) C4'-P energy: -47.868
bonds (distance) P-C4' energy: -67.176
flat angles C4'-P-C4' energy: -58.792
flat angles P-C4'-P energy: -50.338
tors. eta vs tors. theta energy: -94.331
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -1050.900317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.900317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.016114 (E_RNA)
where:
Base-Base interactions energy: -739.308
where: short stacking energy: -303.151
Base-Backbone interact. energy: -1.015
local terms energy: -314.692955
where:
bonds (distance) C4'-P energy: -46.285
bonds (distance) P-C4' energy: -76.116
flat angles C4'-P-C4' energy: -71.121
flat angles P-C4'-P energy: -39.252
tors. eta vs tors. theta energy: -81.919
Dist. restrs. and SS energy: 4.116 (S_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: 399
Temperature: 1.300000
Total energy: -1032.607655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.607655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.510240 (E_RNA)
where:
Base-Base interactions energy: -749.612
where: short stacking energy: -290.269
Base-Backbone interact. energy: -0.971
local terms energy: -284.927062
where:
bonds (distance) C4'-P energy: -60.806
bonds (distance) P-C4' energy: -47.020
flat angles C4'-P-C4' energy: -63.063
flat angles P-C4'-P energy: -29.722
tors. eta vs tors. theta energy: -84.315
Dist. restrs. and SS energy: 2.903 (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: 10
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -1013.203573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.203573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.206361 (E_RNA)
where:
Base-Base interactions energy: -724.355
where: short stacking energy: -280.390
Base-Backbone interact. energy: -1.246
local terms energy: -289.605761
where:
bonds (distance) C4'-P energy: -53.973
bonds (distance) P-C4' energy: -61.454
flat angles C4'-P-C4' energy: -54.929
flat angles P-C4'-P energy: -37.646
tors. eta vs tors. theta energy: -81.604
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: 1
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1345.794275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.794275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.550469 (E_RNA)
where:
Base-Base interactions energy: -949.487
where: short stacking energy: -399.557
Base-Backbone interact. energy: -2.054
local terms energy: -397.009101
where:
bonds (distance) C4'-P energy: -69.725
bonds (distance) P-C4' energy: -77.423
flat angles C4'-P-C4' energy: -76.254
flat angles P-C4'-P energy: -52.136
tors. eta vs tors. theta energy: -121.472
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: 2, replica: 3
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1295.588619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.588619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.152320 (E_RNA)
where:
Base-Base interactions energy: -925.319
where: short stacking energy: -357.987
Base-Backbone interact. energy: -1.569
local terms energy: -370.264293
where:
bonds (distance) C4'-P energy: -71.154
bonds (distance) P-C4' energy: -65.020
flat angles C4'-P-C4' energy: -75.584
flat angles P-C4'-P energy: -51.412
tors. eta vs tors. theta energy: -107.095
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: 3, replica: 6
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1262.751152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.751152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.046080 (E_RNA)
where:
Base-Base interactions energy: -902.580
where: short stacking energy: -354.335
Base-Backbone interact. energy: -0.041
local terms energy: -363.764661
where:
bonds (distance) C4'-P energy: -67.414
bonds (distance) P-C4' energy: -67.869
flat angles C4'-P-C4' energy: -77.858
flat angles P-C4'-P energy: -54.838
tors. eta vs tors. theta energy: -95.786
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1227.635347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.635347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.611906 (E_RNA)
where:
Base-Base interactions energy: -876.802
where: short stacking energy: -354.461
Base-Backbone interact. energy: -0.879
local terms energy: -351.930770
where:
bonds (distance) C4'-P energy: -56.389
bonds (distance) P-C4' energy: -72.573
flat angles C4'-P-C4' energy: -64.520
flat angles P-C4'-P energy: -52.932
tors. eta vs tors. theta energy: -105.516
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1153.509502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.509502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.022232 (E_RNA)
where:
Base-Base interactions energy: -827.240
where: short stacking energy: -329.987
Base-Backbone interact. energy: 1.357
local terms energy: -335.139995
where:
bonds (distance) C4'-P energy: -70.615
bonds (distance) P-C4' energy: -60.214
flat angles C4'-P-C4' energy: -67.419
flat angles P-C4'-P energy: -41.644
tors. eta vs tors. theta energy: -95.248
Dist. restrs. and SS energy: 7.513 (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: 400
Temperature: 1.150000
Total energy: -1154.561704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.561704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.298996 (E_RNA)
where:
Base-Base interactions energy: -816.456
where: short stacking energy: -307.900
Base-Backbone interact. energy: -2.471
local terms energy: -337.371728
where:
bonds (distance) C4'-P energy: -57.010
bonds (distance) P-C4' energy: -64.280
flat angles C4'-P-C4' energy: -73.526
flat angles P-C4'-P energy: -49.528
tors. eta vs tors. theta energy: -93.028
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: 7, replica: 7
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -1091.849479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.849479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.461694 (E_RNA)
where:
Base-Base interactions energy: -777.393
where: short stacking energy: -307.866
Base-Backbone interact. energy: -0.301
local terms energy: -316.767041
where:
bonds (distance) C4'-P energy: -65.467
bonds (distance) P-C4' energy: -57.324
flat angles C4'-P-C4' energy: -64.363
flat angles P-C4'-P energy: -43.107
tors. eta vs tors. theta energy: -86.507
Dist. restrs. and SS energy: 2.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -1065.559148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.559148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.671621 (E_RNA)
where:
Base-Base interactions energy: -764.855
where: short stacking energy: -309.397
Base-Backbone interact. energy: -1.428
local terms energy: -300.388691
where:
bonds (distance) C4'-P energy: -58.492
bonds (distance) P-C4' energy: -52.915
flat angles C4'-P-C4' energy: -62.813
flat angles P-C4'-P energy: -42.479
tors. eta vs tors. theta energy: -83.689
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -1043.751789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.751789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.575828 (E_RNA)
where:
Base-Base interactions energy: -765.686
where: short stacking energy: -322.998
Base-Backbone interact. energy: -1.116
local terms energy: -281.773281
where:
bonds (distance) C4'-P energy: -54.632
bonds (distance) P-C4' energy: -54.784
flat angles C4'-P-C4' energy: -53.506
flat angles P-C4'-P energy: -34.844
tors. eta vs tors. theta energy: -84.008
Dist. restrs. and SS energy: 4.824 (S_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: 400
Temperature: 1.350000
Total energy: -995.239083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.239083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.525852 (E_RNA)
where:
Base-Base interactions energy: -707.547
where: short stacking energy: -270.993
Base-Backbone interact. energy: -1.046
local terms energy: -291.932468
where:
bonds (distance) C4'-P energy: -37.320
bonds (distance) P-C4' energy: -65.441
flat angles C4'-P-C4' energy: -64.526
flat angles P-C4'-P energy: -48.173
tors. eta vs tors. theta energy: -76.472
Dist. restrs. and SS energy: 5.287 (S_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: 401
Temperature: 0.900000
Total energy: -1333.137742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.137742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.456225 (E_RNA)
where:
Base-Base interactions energy: -940.243
where: short stacking energy: -382.626
Base-Backbone interact. energy: -1.664
local terms energy: -393.548827
where:
bonds (distance) C4'-P energy: -70.083
bonds (distance) P-C4' energy: -58.849
flat angles C4'-P-C4' energy: -87.342
flat angles P-C4'-P energy: -61.040
tors. eta vs tors. theta energy: -116.235
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1285.102608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.102608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.200517 (E_RNA)
where:
Base-Base interactions energy: -927.320
where: short stacking energy: -367.427
Base-Backbone interact. energy: -0.987
local terms energy: -359.894130
where:
bonds (distance) C4'-P energy: -63.718
bonds (distance) P-C4' energy: -71.186
flat angles C4'-P-C4' energy: -76.916
flat angles P-C4'-P energy: -46.174
tors. eta vs tors. theta energy: -101.900
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1268.198892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.198892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.063438 (E_RNA)
where:
Base-Base interactions energy: -906.230
where: short stacking energy: -371.578
Base-Backbone interact. energy: -1.353
local terms energy: -362.479601
where:
bonds (distance) C4'-P energy: -60.847
bonds (distance) P-C4' energy: -70.208
flat angles C4'-P-C4' energy: -78.017
flat angles P-C4'-P energy: -49.703
tors. eta vs tors. theta energy: -103.705
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1210.225746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.225746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.037629 (E_RNA)
where:
Base-Base interactions energy: -846.732
where: short stacking energy: -345.709
Base-Backbone interact. energy: -0.764
local terms energy: -364.540980
where:
bonds (distance) C4'-P energy: -68.781
bonds (distance) P-C4' energy: -67.897
flat angles C4'-P-C4' energy: -76.301
flat angles P-C4'-P energy: -52.513
tors. eta vs tors. theta energy: -99.049
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -1167.261753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.261753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.941022 (E_RNA)
where:
Base-Base interactions energy: -838.437
where: short stacking energy: -337.281
Base-Backbone interact. energy: 1.380
local terms energy: -332.884583
where:
bonds (distance) C4'-P energy: -57.471
bonds (distance) P-C4' energy: -63.920
flat angles C4'-P-C4' energy: -69.400
flat angles P-C4'-P energy: -40.506
tors. eta vs tors. theta energy: -101.588
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1129.618182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.618182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.142316 (E_RNA)
where:
Base-Base interactions energy: -807.063
where: short stacking energy: -325.901
Base-Backbone interact. energy: 0.067
local terms energy: -324.146154
where:
bonds (distance) C4'-P energy: -58.135
bonds (distance) P-C4' energy: -44.669
flat angles C4'-P-C4' energy: -76.370
flat angles P-C4'-P energy: -45.194
tors. eta vs tors. theta energy: -99.779
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -1107.210442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.210442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.796119 (E_RNA)
where:
Base-Base interactions energy: -793.250
where: short stacking energy: -321.799
Base-Backbone interact. energy: -0.203
local terms energy: -315.343854
where:
bonds (distance) C4'-P energy: -42.587
bonds (distance) P-C4' energy: -66.255
flat angles C4'-P-C4' energy: -68.455
flat angles P-C4'-P energy: -45.667
tors. eta vs tors. theta energy: -92.379
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -1123.604010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.604010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.926042 (E_RNA)
where:
Base-Base interactions energy: -802.227
where: short stacking energy: -316.611
Base-Backbone interact. energy: -1.138
local terms energy: -322.561948
where:
bonds (distance) C4'-P energy: -61.601
bonds (distance) P-C4' energy: -60.526
flat angles C4'-P-C4' energy: -63.169
flat angles P-C4'-P energy: -45.437
tors. eta vs tors. theta energy: -91.828
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: 4
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -1031.489531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.489531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.566121 (E_RNA)
where:
Base-Base interactions energy: -748.876
where: short stacking energy: -303.185
Base-Backbone interact. energy: -1.440
local terms energy: -283.568603
where:
bonds (distance) C4'-P energy: -56.834
bonds (distance) P-C4' energy: -65.051
flat angles C4'-P-C4' energy: -58.274
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -77.245
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -987.844981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.844981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.469973 (E_RNA)
where:
Base-Base interactions energy: -741.882
where: short stacking energy: -291.440
Base-Backbone interact. energy: 6.613
local terms energy: -264.201245
where:
bonds (distance) C4'-P energy: -45.924
bonds (distance) P-C4' energy: -47.438
flat angles C4'-P-C4' energy: -66.360
flat angles P-C4'-P energy: -30.200
tors. eta vs tors. theta energy: -74.280
Dist. restrs. and SS energy: 11.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1350.050037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.050037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.074276 (E_RNA)
where:
Base-Base interactions energy: -961.378
where: short stacking energy: -385.697
Base-Backbone interact. energy: -0.424
local terms energy: -390.271482
where:
bonds (distance) C4'-P energy: -66.741
bonds (distance) P-C4' energy: -72.347
flat angles C4'-P-C4' energy: -76.858
flat angles P-C4'-P energy: -56.108
tors. eta vs tors. theta energy: -118.218
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: 2, replica: 3
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1277.458179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.458179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.436989 (E_RNA)
where:
Base-Base interactions energy: -914.257
where: short stacking energy: -351.633
Base-Backbone interact. energy: -2.800
local terms energy: -362.379585
where:
bonds (distance) C4'-P energy: -73.368
bonds (distance) P-C4' energy: -63.480
flat angles C4'-P-C4' energy: -72.223
flat angles P-C4'-P energy: -52.899
tors. eta vs tors. theta energy: -100.409
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1271.827060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.827060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.565525 (E_RNA)
where:
Base-Base interactions energy: -920.271
where: short stacking energy: -363.991
Base-Backbone interact. energy: -1.793
local terms energy: -352.501252
where:
bonds (distance) C4'-P energy: -66.239
bonds (distance) P-C4' energy: -71.027
flat angles C4'-P-C4' energy: -73.584
flat angles P-C4'-P energy: -41.186
tors. eta vs tors. theta energy: -100.465
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: 4, replica: 9
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1201.948524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.948524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.920640 (E_RNA)
where:
Base-Base interactions energy: -873.397
where: short stacking energy: -344.124
Base-Backbone interact. energy: -2.195
local terms energy: -329.328497
where:
bonds (distance) C4'-P energy: -48.175
bonds (distance) P-C4' energy: -66.012
flat angles C4'-P-C4' energy: -72.826
flat angles P-C4'-P energy: -46.232
tors. eta vs tors. theta energy: -96.083
Dist. restrs. and SS energy: 2.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -1171.579252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.579252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.748487 (E_RNA)
where:
Base-Base interactions energy: -829.740
where: short stacking energy: -338.281
Base-Backbone interact. energy: 0.770
local terms energy: -345.778166
where:
bonds (distance) C4'-P energy: -65.399
bonds (distance) P-C4' energy: -61.633
flat angles C4'-P-C4' energy: -68.325
flat angles P-C4'-P energy: -53.320
tors. eta vs tors. theta energy: -97.102
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -1162.665598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.072952 (E_RNA)
where:
Base-Base interactions energy: -828.592
where: short stacking energy: -344.272
Base-Backbone interact. energy: -0.029
local terms energy: -335.452595
where:
bonds (distance) C4'-P energy: -58.100
bonds (distance) P-C4' energy: -58.275
flat angles C4'-P-C4' energy: -74.538
flat angles P-C4'-P energy: -40.957
tors. eta vs tors. theta energy: -103.583
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: 2
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -1104.737321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.737321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.530103 (E_RNA)
where:
Base-Base interactions energy: -808.173
where: short stacking energy: -322.049
Base-Backbone interact. energy: -2.091
local terms energy: -297.265634
where:
bonds (distance) C4'-P energy: -43.310
bonds (distance) P-C4' energy: -50.612
flat angles C4'-P-C4' energy: -71.246
flat angles P-C4'-P energy: -43.960
tors. eta vs tors. theta energy: -88.138
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -1068.179728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.179728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.949702 (E_RNA)
where:
Base-Base interactions energy: -742.088
where: short stacking energy: -293.718
Base-Backbone interact. energy: 1.110
local terms energy: -330.971064
where:
bonds (distance) C4'-P energy: -56.521
bonds (distance) P-C4' energy: -63.597
flat angles C4'-P-C4' energy: -66.717
flat angles P-C4'-P energy: -53.985
tors. eta vs tors. theta energy: -90.152
Dist. restrs. and SS energy: 3.770 (S_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: 402
Temperature: 1.300000
Total energy: -1057.540198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.540198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.666136 (E_RNA)
where:
Base-Base interactions energy: -780.549
where: short stacking energy: -308.896
Base-Backbone interact. energy: 1.281
local terms energy: -280.398006
where:
bonds (distance) C4'-P energy: -57.058
bonds (distance) P-C4' energy: -42.428
flat angles C4'-P-C4' energy: -60.079
flat angles P-C4'-P energy: -37.821
tors. eta vs tors. theta energy: -83.012
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -974.398888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.398888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.303407 (E_RNA)
where:
Base-Base interactions energy: -696.820
where: short stacking energy: -265.433
Base-Backbone interact. energy: -1.783
local terms energy: -278.700234
where:
bonds (distance) C4'-P energy: -56.678
bonds (distance) P-C4' energy: -45.696
flat angles C4'-P-C4' energy: -58.850
flat angles P-C4'-P energy: -49.374
tors. eta vs tors. theta energy: -68.102
Dist. restrs. and SS energy: 2.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1341.206957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.206957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.560613 (E_RNA)
where:
Base-Base interactions energy: -952.603
where: short stacking energy: -391.649
Base-Backbone interact. energy: -1.076
local terms energy: -388.881687
where:
bonds (distance) C4'-P energy: -70.977
bonds (distance) P-C4' energy: -63.719
flat angles C4'-P-C4' energy: -75.356
flat angles P-C4'-P energy: -58.530
tors. eta vs tors. theta energy: -120.300
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1297.305192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.305192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.119991 (E_RNA)
where:
Base-Base interactions energy: -933.684
where: short stacking energy: -375.442
Base-Backbone interact. energy: -1.978
local terms energy: -363.457227
where:
bonds (distance) C4'-P energy: -70.321
bonds (distance) P-C4' energy: -61.903
flat angles C4'-P-C4' energy: -78.362
flat angles P-C4'-P energy: -47.134
tors. eta vs tors. theta energy: -105.738
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1274.817971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.817971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.172538 (E_RNA)
where:
Base-Base interactions energy: -923.422
where: short stacking energy: -368.747
Base-Backbone interact. energy: -1.407
local terms energy: -351.344231
where:
bonds (distance) C4'-P energy: -51.542
bonds (distance) P-C4' energy: -79.979
flat angles C4'-P-C4' energy: -73.400
flat angles P-C4'-P energy: -38.219
tors. eta vs tors. theta energy: -108.205
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1230.829836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.829836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.218265 (E_RNA)
where:
Base-Base interactions energy: -886.886
where: short stacking energy: -365.520
Base-Backbone interact. energy: 0.306
local terms energy: -345.638006
where:
bonds (distance) C4'-P energy: -60.398
bonds (distance) P-C4' energy: -54.878
flat angles C4'-P-C4' energy: -78.662
flat angles P-C4'-P energy: -50.410
tors. eta vs tors. theta energy: -101.290
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: 5, replica: 5
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -1186.300358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.300358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.634648 (E_RNA)
where:
Base-Base interactions energy: -848.944
where: short stacking energy: -352.747
Base-Backbone interact. energy: -1.554
local terms energy: -338.136056
where:
bonds (distance) C4'-P energy: -60.866
bonds (distance) P-C4' energy: -59.258
flat angles C4'-P-C4' energy: -66.388
flat angles P-C4'-P energy: -51.429
tors. eta vs tors. theta energy: -100.195
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -1159.646956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.646956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.339235 (E_RNA)
where:
Base-Base interactions energy: -830.647
where: short stacking energy: -333.175
Base-Backbone interact. energy: -0.522
local terms energy: -331.169829
where:
bonds (distance) C4'-P energy: -56.642
bonds (distance) P-C4' energy: -68.351
flat angles C4'-P-C4' energy: -67.500
flat angles P-C4'-P energy: -49.058
tors. eta vs tors. theta energy: -89.620
Dist. restrs. and SS energy: 2.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -1132.339639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.339639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.110001 (E_RNA)
where:
Base-Base interactions energy: -798.438
where: short stacking energy: -319.607
Base-Backbone interact. energy: -0.957
local terms energy: -333.715010
where:
bonds (distance) C4'-P energy: -51.544
bonds (distance) P-C4' energy: -70.480
flat angles C4'-P-C4' energy: -67.386
flat angles P-C4'-P energy: -50.079
tors. eta vs tors. theta energy: -94.226
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -1074.730843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.730843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.819966 (E_RNA)
where:
Base-Base interactions energy: -778.098
where: short stacking energy: -307.729
Base-Backbone interact. energy: -0.016
local terms energy: -298.706037
where:
bonds (distance) C4'-P energy: -48.084
bonds (distance) P-C4' energy: -55.529
flat angles C4'-P-C4' energy: -67.195
flat angles P-C4'-P energy: -47.689
tors. eta vs tors. theta energy: -80.209
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -1071.139762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.139762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.356895 (E_RNA)
where:
Base-Base interactions energy: -760.863
where: short stacking energy: -293.846
Base-Backbone interact. energy: -1.905
local terms energy: -311.589784
where:
bonds (distance) C4'-P energy: -55.972
bonds (distance) P-C4' energy: -58.543
flat angles C4'-P-C4' energy: -67.103
flat angles P-C4'-P energy: -43.668
tors. eta vs tors. theta energy: -86.304
Dist. restrs. and SS energy: 3.217 (S_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: 403
Temperature: 1.350000
Total energy: -979.722480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.722480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.557043 (E_RNA)
where:
Base-Base interactions energy: -701.733
where: short stacking energy: -271.021
Base-Backbone interact. energy: -1.408
local terms energy: -281.415801
where:
bonds (distance) C4'-P energy: -59.255
bonds (distance) P-C4' energy: -54.398
flat angles C4'-P-C4' energy: -60.207
flat angles P-C4'-P energy: -30.416
tors. eta vs tors. theta energy: -77.139
Dist. restrs. and SS energy: 4.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1344.696133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.696133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.149219 (E_RNA)
where:
Base-Base interactions energy: -963.033
where: short stacking energy: -394.062
Base-Backbone interact. energy: -1.744
local terms energy: -383.373194
where:
bonds (distance) C4'-P energy: -62.959
bonds (distance) P-C4' energy: -69.899
flat angles C4'-P-C4' energy: -82.378
flat angles P-C4'-P energy: -49.776
tors. eta vs tors. theta energy: -118.361
Dist. restrs. and SS energy: 3.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1291.899789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.899789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.633939 (E_RNA)
where:
Base-Base interactions energy: -923.282
where: short stacking energy: -372.039
Base-Backbone interact. energy: -4.179
local terms energy: -366.757160
where:
bonds (distance) C4'-P energy: -64.296
bonds (distance) P-C4' energy: -67.373
flat angles C4'-P-C4' energy: -74.773
flat angles P-C4'-P energy: -57.427
tors. eta vs tors. theta energy: -102.888
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1243.469761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.469761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.646331 (E_RNA)
where:
Base-Base interactions energy: -879.758
where: short stacking energy: -352.903
Base-Backbone interact. energy: -0.491
local terms energy: -365.397424
where:
bonds (distance) C4'-P energy: -63.102
bonds (distance) P-C4' energy: -65.393
flat angles C4'-P-C4' energy: -76.569
flat angles P-C4'-P energy: -51.146
tors. eta vs tors. theta energy: -109.187
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1223.386214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.386214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.076710 (E_RNA)
where:
Base-Base interactions energy: -894.661
where: short stacking energy: -353.242
Base-Backbone interact. energy: -1.196
local terms energy: -329.219973
where:
bonds (distance) C4'-P energy: -62.381
bonds (distance) P-C4' energy: -53.389
flat angles C4'-P-C4' energy: -77.060
flat angles P-C4'-P energy: -49.839
tors. eta vs tors. theta energy: -86.551
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1193.761626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.761626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.955209 (E_RNA)
where:
Base-Base interactions energy: -845.481
where: short stacking energy: -354.508
Base-Backbone interact. energy: 1.121
local terms energy: -351.594351
where:
bonds (distance) C4'-P energy: -52.466
bonds (distance) P-C4' energy: -65.890
flat angles C4'-P-C4' energy: -78.110
flat angles P-C4'-P energy: -50.491
tors. eta vs tors. theta energy: -104.638
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: 6, replica: 5
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -1150.444485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.444485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.043752 (E_RNA)
where:
Base-Base interactions energy: -822.385
where: short stacking energy: -329.727
Base-Backbone interact. energy: 1.000
local terms energy: -331.658413
where:
bonds (distance) C4'-P energy: -60.903
bonds (distance) P-C4' energy: -59.620
flat angles C4'-P-C4' energy: -66.609
flat angles P-C4'-P energy: -46.445
tors. eta vs tors. theta energy: -98.081
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: 7, replica: 8
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -1108.347045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.347045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.193884 (E_RNA)
where:
Base-Base interactions energy: -790.082
where: short stacking energy: -317.330
Base-Backbone interact. energy: -0.638
local terms energy: -320.474210
where:
bonds (distance) C4'-P energy: -48.856
bonds (distance) P-C4' energy: -57.940
flat angles C4'-P-C4' energy: -67.238
flat angles P-C4'-P energy: -48.945
tors. eta vs tors. theta energy: -97.495
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: 8, replica: 7
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -1071.992007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.992007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.482996 (E_RNA)
where:
Base-Base interactions energy: -776.518
where: short stacking energy: -310.017
Base-Backbone interact. energy: 3.446
local terms energy: -302.410612
where:
bonds (distance) C4'-P energy: -53.650
bonds (distance) P-C4' energy: -63.700
flat angles C4'-P-C4' energy: -63.826
flat angles P-C4'-P energy: -37.658
tors. eta vs tors. theta energy: -83.576
Dist. restrs. and SS energy: 3.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -1058.405893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.405893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.980872 (E_RNA)
where:
Base-Base interactions energy: -758.454
where: short stacking energy: -288.702
Base-Backbone interact. energy: 0.872
local terms energy: -304.398513
where:
bonds (distance) C4'-P energy: -49.142
bonds (distance) P-C4' energy: -65.072
flat angles C4'-P-C4' energy: -60.942
flat angles P-C4'-P energy: -42.189
tors. eta vs tors. theta energy: -87.053
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -1005.609142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.609142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.676708 (E_RNA)
where:
Base-Base interactions energy: -730.764
where: short stacking energy: -285.440
Base-Backbone interact. energy: -0.507
local terms energy: -277.799175
where:
bonds (distance) C4'-P energy: -50.249
bonds (distance) P-C4' energy: -53.636
flat angles C4'-P-C4' energy: -62.158
flat angles P-C4'-P energy: -39.999
tors. eta vs tors. theta energy: -71.757
Dist. restrs. and SS energy: 3.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1344.958154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.958154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.554535 (E_RNA)
where:
Base-Base interactions energy: -948.664
where: short stacking energy: -381.148
Base-Backbone interact. energy: -0.866
local terms energy: -397.024389
where:
bonds (distance) C4'-P energy: -72.937
bonds (distance) P-C4' energy: -67.914
flat angles C4'-P-C4' energy: -84.535
flat angles P-C4'-P energy: -58.482
tors. eta vs tors. theta energy: -113.157
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1299.369202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.369202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.194197 (E_RNA)
where:
Base-Base interactions energy: -933.600
where: short stacking energy: -380.973
Base-Backbone interact. energy: 1.851
local terms energy: -371.212654
where:
bonds (distance) C4'-P energy: -58.615
bonds (distance) P-C4' energy: -70.491
flat angles C4'-P-C4' energy: -78.369
flat angles P-C4'-P energy: -56.795
tors. eta vs tors. theta energy: -106.942
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1263.420747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.420747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.245537 (E_RNA)
where:
Base-Base interactions energy: -897.064
where: short stacking energy: -362.994
Base-Backbone interact. energy: -0.941
local terms energy: -368.240937
where:
bonds (distance) C4'-P energy: -57.521
bonds (distance) P-C4' energy: -62.415
flat angles C4'-P-C4' energy: -78.104
flat angles P-C4'-P energy: -59.026
tors. eta vs tors. theta energy: -111.175
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: 4, replica: 2
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -1205.033399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.033399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.115955 (E_RNA)
where:
Base-Base interactions energy: -864.937
where: short stacking energy: -368.980
Base-Backbone interact. energy: 1.418
local terms energy: -343.597267
where:
bonds (distance) C4'-P energy: -63.027
bonds (distance) P-C4' energy: -44.832
flat angles C4'-P-C4' energy: -76.884
flat angles P-C4'-P energy: -54.011
tors. eta vs tors. theta energy: -104.843
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: 5, replica: 3
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1222.470364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.470364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.761214 (E_RNA)
where:
Base-Base interactions energy: -870.244
where: short stacking energy: -348.301
Base-Backbone interact. energy: -0.686
local terms energy: -355.830903
where:
bonds (distance) C4'-P energy: -52.181
bonds (distance) P-C4' energy: -73.489
flat angles C4'-P-C4' energy: -71.691
flat angles P-C4'-P energy: -57.450
tors. eta vs tors. theta energy: -101.021
Dist. restrs. and SS energy: 4.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -1144.385564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.385564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.627292 (E_RNA)
where:
Base-Base interactions energy: -826.715
where: short stacking energy: -330.052
Base-Backbone interact. energy: 1.347
local terms energy: -321.259870
where:
bonds (distance) C4'-P energy: -59.709
bonds (distance) P-C4' energy: -51.042
flat angles C4'-P-C4' energy: -70.037
flat angles P-C4'-P energy: -48.810
tors. eta vs tors. theta energy: -91.661
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -1155.492791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.492791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.965393 (E_RNA)
where:
Base-Base interactions energy: -827.803
where: short stacking energy: -332.071
Base-Backbone interact. energy: -0.166
local terms energy: -329.996799
where:
bonds (distance) C4'-P energy: -53.438
bonds (distance) P-C4' energy: -61.308
flat angles C4'-P-C4' energy: -73.576
flat angles P-C4'-P energy: -43.289
tors. eta vs tors. theta energy: -98.385
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -1076.744213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.744213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.143277 (E_RNA)
where:
Base-Base interactions energy: -770.659
where: short stacking energy: -296.669
Base-Backbone interact. energy: -0.010
local terms energy: -309.474600
where:
bonds (distance) C4'-P energy: -54.861
bonds (distance) P-C4' energy: -60.503
flat angles C4'-P-C4' energy: -57.754
flat angles P-C4'-P energy: -50.471
tors. eta vs tors. theta energy: -85.886
Dist. restrs. and SS energy: 3.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -1032.357320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.357320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.490570 (E_RNA)
where:
Base-Base interactions energy: -742.635
where: short stacking energy: -297.895
Base-Backbone interact. energy: -1.468
local terms energy: -292.387396
where:
bonds (distance) C4'-P energy: -45.317
bonds (distance) P-C4' energy: -52.482
flat angles C4'-P-C4' energy: -65.790
flat angles P-C4'-P energy: -45.328
tors. eta vs tors. theta energy: -83.470
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: 10, replica: 10
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -985.641666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.641666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.651670 (E_RNA)
where:
Base-Base interactions energy: -713.168
where: short stacking energy: -286.520
Base-Backbone interact. energy: 1.354
local terms energy: -279.838177
where:
bonds (distance) C4'-P energy: -55.800
bonds (distance) P-C4' energy: -50.251
flat angles C4'-P-C4' energy: -63.997
flat angles P-C4'-P energy: -37.094
tors. eta vs tors. theta energy: -72.696
Dist. restrs. and SS energy: 6.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1327.885340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.885340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.452900 (E_RNA)
where:
Base-Base interactions energy: -940.054
where: short stacking energy: -385.619
Base-Backbone interact. energy: -1.698
local terms energy: -387.700734
where:
bonds (distance) C4'-P energy: -58.611
bonds (distance) P-C4' energy: -71.077
flat angles C4'-P-C4' energy: -83.177
flat angles P-C4'-P energy: -57.388
tors. eta vs tors. theta energy: -117.448
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1308.537126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.537126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.504482 (E_RNA)
where:
Base-Base interactions energy: -945.851
where: short stacking energy: -374.450
Base-Backbone interact. energy: -0.473
local terms energy: -364.290800
where:
bonds (distance) C4'-P energy: -65.550
bonds (distance) P-C4' energy: -69.672
flat angles C4'-P-C4' energy: -79.065
flat angles P-C4'-P energy: -50.495
tors. eta vs tors. theta energy: -99.508
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1239.449088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.449088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.291106 (E_RNA)
where:
Base-Base interactions energy: -879.173
where: short stacking energy: -356.259
Base-Backbone interact. energy: 0.076
local terms energy: -362.193432
where:
bonds (distance) C4'-P energy: -56.172
bonds (distance) P-C4' energy: -61.634
flat angles C4'-P-C4' energy: -77.424
flat angles P-C4'-P energy: -54.404
tors. eta vs tors. theta energy: -112.560
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1212.169567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.169567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.188376 (E_RNA)
where:
Base-Base interactions energy: -863.749
where: short stacking energy: -352.746
Base-Backbone interact. energy: -0.389
local terms energy: -350.051061
where:
bonds (distance) C4'-P energy: -67.928
bonds (distance) P-C4' energy: -59.181
flat angles C4'-P-C4' energy: -70.451
flat angles P-C4'-P energy: -47.205
tors. eta vs tors. theta energy: -105.286
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1246.568358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.568358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.677473 (E_RNA)
where:
Base-Base interactions energy: -902.487
where: short stacking energy: -374.513
Base-Backbone interact. energy: -0.962
local terms energy: -345.228697
where:
bonds (distance) C4'-P energy: -60.281
bonds (distance) P-C4' energy: -63.432
flat angles C4'-P-C4' energy: -73.147
flat angles P-C4'-P energy: -43.712
tors. eta vs tors. theta energy: -104.657
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: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -1161.508438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.508438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.402904 (E_RNA)
where:
Base-Base interactions energy: -818.770
where: short stacking energy: -332.911
Base-Backbone interact. energy: -1.163
local terms energy: -343.469701
where:
bonds (distance) C4'-P energy: -61.166
bonds (distance) P-C4' energy: -56.044
flat angles C4'-P-C4' energy: -71.215
flat angles P-C4'-P energy: -54.409
tors. eta vs tors. theta energy: -100.636
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -1130.014787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.014787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.481424 (E_RNA)
where:
Base-Base interactions energy: -800.869
where: short stacking energy: -322.192
Base-Backbone interact. energy: -0.353
local terms energy: -331.259195
where:
bonds (distance) C4'-P energy: -53.933
bonds (distance) P-C4' energy: -63.129
flat angles C4'-P-C4' energy: -69.973
flat angles P-C4'-P energy: -46.403
tors. eta vs tors. theta energy: -97.822
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: 8, replica: 5
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -1099.542877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.542877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.504803 (E_RNA)
where:
Base-Base interactions energy: -791.922
where: short stacking energy: -312.327
Base-Backbone interact. energy: 4.217
local terms energy: -315.799896
where:
bonds (distance) C4'-P energy: -43.755
bonds (distance) P-C4' energy: -59.170
flat angles C4'-P-C4' energy: -70.048
flat angles P-C4'-P energy: -48.640
tors. eta vs tors. theta energy: -94.186
Dist. restrs. and SS energy: 3.962 (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: 10
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -999.718765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.718765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.198054 (E_RNA)
where:
Base-Base interactions energy: -733.209
where: short stacking energy: -291.330
Base-Backbone interact. energy: 1.606
local terms energy: -275.594933
where:
bonds (distance) C4'-P energy: -41.419
bonds (distance) P-C4' energy: -37.140
flat angles C4'-P-C4' energy: -72.326
flat angles P-C4'-P energy: -42.427
tors. eta vs tors. theta energy: -82.283
Dist. restrs. and SS energy: 7.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -1052.775963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.775963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.529955 (E_RNA)
where:
Base-Base interactions energy: -763.347
where: short stacking energy: -295.930
Base-Backbone interact. energy: 0.228
local terms energy: -295.410593
where:
bonds (distance) C4'-P energy: -53.606
bonds (distance) P-C4' energy: -60.040
flat angles C4'-P-C4' energy: -64.141
flat angles P-C4'-P energy: -34.364
tors. eta vs tors. theta energy: -83.259
Dist. restrs. and SS energy: 5.754 (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: 1
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1334.935840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.935840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.135590 (E_RNA)
where:
Base-Base interactions energy: -932.268
where: short stacking energy: -385.150
Base-Backbone interact. energy: -1.198
local terms energy: -403.670268
where:
bonds (distance) C4'-P energy: -73.536
bonds (distance) P-C4' energy: -73.572
flat angles C4'-P-C4' energy: -82.887
flat angles P-C4'-P energy: -53.720
tors. eta vs tors. theta energy: -119.955
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: 2, replica: 6
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1312.146335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.146335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.303423 (E_RNA)
where:
Base-Base interactions energy: -941.322
where: short stacking energy: -378.516
Base-Backbone interact. energy: -1.345
local terms energy: -371.635771
where:
bonds (distance) C4'-P energy: -65.524
bonds (distance) P-C4' energy: -66.725
flat angles C4'-P-C4' energy: -79.855
flat angles P-C4'-P energy: -51.599
tors. eta vs tors. theta energy: -107.933
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: 3, replica: 9
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1230.332544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.332544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.091009 (E_RNA)
where:
Base-Base interactions energy: -865.446
where: short stacking energy: -345.047
Base-Backbone interact. energy: -0.633
local terms energy: -366.011778
where:
bonds (distance) C4'-P energy: -66.516
bonds (distance) P-C4' energy: -68.701
flat angles C4'-P-C4' energy: -78.837
flat angles P-C4'-P energy: -53.235
tors. eta vs tors. theta energy: -98.723
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1272.216808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.216808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.457503 (E_RNA)
where:
Base-Base interactions energy: -903.618
where: short stacking energy: -356.071
Base-Backbone interact. energy: -2.193
local terms energy: -368.646033
where:
bonds (distance) C4'-P energy: -71.016
bonds (distance) P-C4' energy: -71.166
flat angles C4'-P-C4' energy: -79.320
flat angles P-C4'-P energy: -43.481
tors. eta vs tors. theta energy: -103.662
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1207.602829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.602829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.744723 (E_RNA)
where:
Base-Base interactions energy: -843.251
where: short stacking energy: -346.591
Base-Backbone interact. energy: -0.569
local terms energy: -365.925339
where:
bonds (distance) C4'-P energy: -62.774
bonds (distance) P-C4' energy: -69.416
flat angles C4'-P-C4' energy: -77.603
flat angles P-C4'-P energy: -51.474
tors. eta vs tors. theta energy: -104.658
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -1108.593245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.593245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.645000 (E_RNA)
where:
Base-Base interactions energy: -794.367
where: short stacking energy: -316.167
Base-Backbone interact. energy: -1.547
local terms energy: -314.731305
where:
bonds (distance) C4'-P energy: -54.768
bonds (distance) P-C4' energy: -56.488
flat angles C4'-P-C4' energy: -62.755
flat angles P-C4'-P energy: -47.881
tors. eta vs tors. theta energy: -92.840
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: 7, replica: 8
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -1129.142118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.142118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.028329 (E_RNA)
where:
Base-Base interactions energy: -801.499
where: short stacking energy: -326.969
Base-Backbone interact. energy: -1.719
local terms energy: -327.810161
where:
bonds (distance) C4'-P energy: -55.558
bonds (distance) P-C4' energy: -58.075
flat angles C4'-P-C4' energy: -74.671
flat angles P-C4'-P energy: -41.346
tors. eta vs tors. theta energy: -98.159
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -1084.099024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.099024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.525782 (E_RNA)
where:
Base-Base interactions energy: -786.519
where: short stacking energy: -314.411
Base-Backbone interact. energy: -1.621
local terms energy: -299.386126
where:
bonds (distance) C4'-P energy: -50.664
bonds (distance) P-C4' energy: -41.497
flat angles C4'-P-C4' energy: -67.877
flat angles P-C4'-P energy: -51.521
tors. eta vs tors. theta energy: -87.827
Dist. restrs. and SS energy: 3.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -1004.961241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.961241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.737692 (E_RNA)
where:
Base-Base interactions energy: -741.195
where: short stacking energy: -281.499
Base-Backbone interact. energy: -0.268
local terms energy: -270.274824
where:
bonds (distance) C4'-P energy: -43.200
bonds (distance) P-C4' energy: -49.029
flat angles C4'-P-C4' energy: -68.334
flat angles P-C4'-P energy: -44.652
tors. eta vs tors. theta energy: -65.059
Dist. restrs. and SS energy: 6.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -1075.553045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.553045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.431264 (E_RNA)
where:
Base-Base interactions energy: -781.135
where: short stacking energy: -316.437
Base-Backbone interact. energy: -0.768
local terms energy: -296.528752
where:
bonds (distance) C4'-P energy: -45.948
bonds (distance) P-C4' energy: -52.942
flat angles C4'-P-C4' energy: -62.458
flat angles P-C4'-P energy: -43.124
tors. eta vs tors. theta energy: -92.056
Dist. restrs. and SS energy: 2.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1343.387990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.387990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.322519 (E_RNA)
where:
Base-Base interactions energy: -951.229
where: short stacking energy: -392.978
Base-Backbone interact. energy: -2.192
local terms energy: -391.900995
where:
bonds (distance) C4'-P energy: -62.834
bonds (distance) P-C4' energy: -71.756
flat angles C4'-P-C4' energy: -85.373
flat angles P-C4'-P energy: -52.004
tors. eta vs tors. theta energy: -119.934
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1290.394812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.394812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.863595 (E_RNA)
where:
Base-Base interactions energy: -936.654
where: short stacking energy: -365.814
Base-Backbone interact. energy: -0.726
local terms energy: -354.482957
where:
bonds (distance) C4'-P energy: -63.303
bonds (distance) P-C4' energy: -68.367
flat angles C4'-P-C4' energy: -75.839
flat angles P-C4'-P energy: -42.800
tors. eta vs tors. theta energy: -104.173
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1252.982024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.982024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.358854 (E_RNA)
where:
Base-Base interactions energy: -905.641
where: short stacking energy: -380.892
Base-Backbone interact. energy: -1.214
local terms energy: -347.504782
where:
bonds (distance) C4'-P energy: -54.352
bonds (distance) P-C4' energy: -61.068
flat angles C4'-P-C4' energy: -72.311
flat angles P-C4'-P energy: -42.658
tors. eta vs tors. theta energy: -117.115
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: 3
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1275.461745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.461745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.512294 (E_RNA)
where:
Base-Base interactions energy: -912.142
where: short stacking energy: -360.023
Base-Backbone interact. energy: -2.299
local terms energy: -363.071351
where:
bonds (distance) C4'-P energy: -55.355
bonds (distance) P-C4' energy: -76.749
flat angles C4'-P-C4' energy: -69.223
flat angles P-C4'-P energy: -53.503
tors. eta vs tors. theta energy: -108.242
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: 5, replica: 4
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1164.237093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.237093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.186061 (E_RNA)
where:
Base-Base interactions energy: -818.320
where: short stacking energy: -323.301
Base-Backbone interact. energy: 0.388
local terms energy: -348.253327
where:
bonds (distance) C4'-P energy: -64.353
bonds (distance) P-C4' energy: -72.345
flat angles C4'-P-C4' energy: -70.004
flat angles P-C4'-P energy: -49.827
tors. eta vs tors. theta energy: -91.724
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: 6, replica: 2
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -1146.983574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.983574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.406415 (E_RNA)
where:
Base-Base interactions energy: -814.327
where: short stacking energy: -339.222
Base-Backbone interact. energy: 2.288
local terms energy: -338.367679
where:
bonds (distance) C4'-P energy: -56.603
bonds (distance) P-C4' energy: -64.221
flat angles C4'-P-C4' energy: -70.240
flat angles P-C4'-P energy: -47.409
tors. eta vs tors. theta energy: -99.894
Dist. restrs. and SS energy: 3.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -1089.025840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.025840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.174495 (E_RNA)
where:
Base-Base interactions energy: -775.138
where: short stacking energy: -308.740
Base-Backbone interact. energy: 1.809
local terms energy: -318.845122
where:
bonds (distance) C4'-P energy: -55.909
bonds (distance) P-C4' energy: -60.719
flat angles C4'-P-C4' energy: -61.890
flat angles P-C4'-P energy: -46.545
tors. eta vs tors. theta energy: -93.782
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -1082.105818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.105818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.626363 (E_RNA)
where:
Base-Base interactions energy: -777.344
where: short stacking energy: -329.650
Base-Backbone interact. energy: -0.166
local terms energy: -312.116061
where:
bonds (distance) C4'-P energy: -52.028
bonds (distance) P-C4' energy: -67.046
flat angles C4'-P-C4' energy: -66.901
flat angles P-C4'-P energy: -37.330
tors. eta vs tors. theta energy: -88.811
Dist. restrs. and SS energy: 7.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -1025.453945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.453945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.522379 (E_RNA)
where:
Base-Base interactions energy: -742.805
where: short stacking energy: -293.574
Base-Backbone interact. energy: 4.091
local terms energy: -289.808706
where:
bonds (distance) C4'-P energy: -52.458
bonds (distance) P-C4' energy: -50.162
flat angles C4'-P-C4' energy: -62.597
flat angles P-C4'-P energy: -42.507
tors. eta vs tors. theta energy: -82.085
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: 10, replica: 7
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -1035.381517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.381517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.829010 (E_RNA)
where:
Base-Base interactions energy: -747.723
where: short stacking energy: -301.100
Base-Backbone interact. energy: -0.748
local terms energy: -288.357663
where:
bonds (distance) C4'-P energy: -55.770
bonds (distance) P-C4' energy: -50.320
flat angles C4'-P-C4' energy: -61.724
flat angles P-C4'-P energy: -37.172
tors. eta vs tors. theta energy: -83.372
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1320.279188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.279188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.618356 (E_RNA)
where:
Base-Base interactions energy: -938.702
where: short stacking energy: -395.163
Base-Backbone interact. energy: -1.953
local terms energy: -380.963171
where:
bonds (distance) C4'-P energy: -68.593
bonds (distance) P-C4' energy: -67.860
flat angles C4'-P-C4' energy: -79.040
flat angles P-C4'-P energy: -48.542
tors. eta vs tors. theta energy: -116.929
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1300.995800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.995800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.149693 (E_RNA)
where:
Base-Base interactions energy: -930.721
where: short stacking energy: -374.962
Base-Backbone interact. energy: -0.918
local terms energy: -370.510967
where:
bonds (distance) C4'-P energy: -75.157
bonds (distance) P-C4' energy: -69.324
flat angles C4'-P-C4' energy: -73.847
flat angles P-C4'-P energy: -43.850
tors. eta vs tors. theta energy: -108.332
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1266.552147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.552147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.616253 (E_RNA)
where:
Base-Base interactions energy: -909.228
where: short stacking energy: -387.972
Base-Backbone interact. energy: -0.622
local terms energy: -358.766284
where:
bonds (distance) C4'-P energy: -57.089
bonds (distance) P-C4' energy: -65.047
flat angles C4'-P-C4' energy: -72.324
flat angles P-C4'-P energy: -55.101
tors. eta vs tors. theta energy: -109.205
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1281.973341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.973341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.072538 (E_RNA)
where:
Base-Base interactions energy: -904.149
where: short stacking energy: -372.005
Base-Backbone interact. energy: -1.356
local terms energy: -378.567320
where:
bonds (distance) C4'-P energy: -63.485
bonds (distance) P-C4' energy: -65.182
flat angles C4'-P-C4' energy: -79.016
flat angles P-C4'-P energy: -58.642
tors. eta vs tors. theta energy: -112.243
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1160.735743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.735743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.176901 (E_RNA)
where:
Base-Base interactions energy: -816.072
where: short stacking energy: -334.009
Base-Backbone interact. energy: -1.311
local terms energy: -344.793304
where:
bonds (distance) C4'-P energy: -72.343
bonds (distance) P-C4' energy: -54.119
flat angles C4'-P-C4' energy: -73.148
flat angles P-C4'-P energy: -44.491
tors. eta vs tors. theta energy: -100.693
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: 6, replica: 8
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -1148.375067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.375067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.722587 (E_RNA)
where:
Base-Base interactions energy: -815.421
where: short stacking energy: -322.434
Base-Backbone interact. energy: -2.152
local terms energy: -333.149367
where:
bonds (distance) C4'-P energy: -61.745
bonds (distance) P-C4' energy: -59.579
flat angles C4'-P-C4' energy: -76.582
flat angles P-C4'-P energy: -46.981
tors. eta vs tors. theta energy: -88.263
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: 7, replica: 2
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -1136.452401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.452401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.238590 (E_RNA)
where:
Base-Base interactions energy: -811.660
where: short stacking energy: -334.426
Base-Backbone interact. energy: -1.562
local terms energy: -325.016757
where:
bonds (distance) C4'-P energy: -61.905
bonds (distance) P-C4' energy: -55.278
flat angles C4'-P-C4' energy: -69.533
flat angles P-C4'-P energy: -43.708
tors. eta vs tors. theta energy: -94.592
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -1116.382803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.382803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.736993 (E_RNA)
where:
Base-Base interactions energy: -815.358
where: short stacking energy: -332.192
Base-Backbone interact. energy: -1.763
local terms energy: -301.615307
where:
bonds (distance) C4'-P energy: -50.728
bonds (distance) P-C4' energy: -63.772
flat angles C4'-P-C4' energy: -58.024
flat angles P-C4'-P energy: -42.225
tors. eta vs tors. theta energy: -86.866
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: 9, replica: 10
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -1035.549987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.549987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.202429 (E_RNA)
where:
Base-Base interactions energy: -751.429
where: short stacking energy: -295.240
Base-Backbone interact. energy: 1.171
local terms energy: -287.944010
where:
bonds (distance) C4'-P energy: -52.297
bonds (distance) P-C4' energy: -36.465
flat angles C4'-P-C4' energy: -65.319
flat angles P-C4'-P energy: -50.914
tors. eta vs tors. theta energy: -82.950
Dist. restrs. and SS energy: 2.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -1031.241406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.241406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.970153 (E_RNA)
where:
Base-Base interactions energy: -740.539
where: short stacking energy: -304.597
Base-Backbone interact. energy: -0.978
local terms energy: -291.453137
where:
bonds (distance) C4'-P energy: -51.461
bonds (distance) P-C4' energy: -60.896
flat angles C4'-P-C4' energy: -46.170
flat angles P-C4'-P energy: -43.942
tors. eta vs tors. theta energy: -88.983
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1339.403491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.403491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.687907 (E_RNA)
where:
Base-Base interactions energy: -957.057
where: short stacking energy: -397.145
Base-Backbone interact. energy: -0.992
local terms energy: -383.638301
where:
bonds (distance) C4'-P energy: -69.567
bonds (distance) P-C4' energy: -61.695
flat angles C4'-P-C4' energy: -77.334
flat angles P-C4'-P energy: -54.121
tors. eta vs tors. theta energy: -120.922
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: 2, replica: 6
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1303.092708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.092708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.120792 (E_RNA)
where:
Base-Base interactions energy: -948.609
where: short stacking energy: -382.203
Base-Backbone interact. energy: -2.050
local terms energy: -355.462247
where:
bonds (distance) C4'-P energy: -59.291
bonds (distance) P-C4' energy: -64.749
flat angles C4'-P-C4' energy: -77.503
flat angles P-C4'-P energy: -51.724
tors. eta vs tors. theta energy: -102.196
Dist. restrs. and SS energy: 3.028 (S_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: 410
Temperature: 1.000000
Total energy: -1254.887823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.887823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.427970 (E_RNA)
where:
Base-Base interactions energy: -893.141
where: short stacking energy: -368.443
Base-Backbone interact. energy: 1.273
local terms energy: -365.559314
where:
bonds (distance) C4'-P energy: -65.369
bonds (distance) P-C4' energy: -66.671
flat angles C4'-P-C4' energy: -75.404
flat angles P-C4'-P energy: -50.912
tors. eta vs tors. theta energy: -107.203
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1250.055213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.055213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.508548 (E_RNA)
where:
Base-Base interactions energy: -900.125
where: short stacking energy: -357.575
Base-Backbone interact. energy: -2.270
local terms energy: -350.113054
where:
bonds (distance) C4'-P energy: -59.375
bonds (distance) P-C4' energy: -58.538
flat angles C4'-P-C4' energy: -78.159
flat angles P-C4'-P energy: -49.143
tors. eta vs tors. theta energy: -104.898
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1149.222288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.222288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.855198 (E_RNA)
where:
Base-Base interactions energy: -815.427
where: short stacking energy: -332.931
Base-Backbone interact. energy: 0.748
local terms energy: -336.176398
where:
bonds (distance) C4'-P energy: -64.477
bonds (distance) P-C4' energy: -55.331
flat angles C4'-P-C4' energy: -75.515
flat angles P-C4'-P energy: -44.514
tors. eta vs tors. theta energy: -96.339
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -1149.040393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.040393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.108930 (E_RNA)
where:
Base-Base interactions energy: -809.323
where: short stacking energy: -321.336
Base-Backbone interact. energy: 2.197
local terms energy: -343.982675
where:
bonds (distance) C4'-P energy: -58.506
bonds (distance) P-C4' energy: -58.445
flat angles C4'-P-C4' energy: -79.071
flat angles P-C4'-P energy: -50.309
tors. eta vs tors. theta energy: -97.651
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: 7, replica: 5
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -1092.655196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.655196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.101298 (E_RNA)
where:
Base-Base interactions energy: -796.767
where: short stacking energy: -316.204
Base-Backbone interact. energy: -0.616
local terms energy: -296.719227
where:
bonds (distance) C4'-P energy: -54.947
bonds (distance) P-C4' energy: -45.739
flat angles C4'-P-C4' energy: -67.884
flat angles P-C4'-P energy: -41.463
tors. eta vs tors. theta energy: -86.686
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -1082.699307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.699307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.966802 (E_RNA)
where:
Base-Base interactions energy: -778.718
where: short stacking energy: -320.739
Base-Backbone interact. energy: -0.906
local terms energy: -305.342552
where:
bonds (distance) C4'-P energy: -43.062
bonds (distance) P-C4' energy: -66.298
flat angles C4'-P-C4' energy: -64.617
flat angles P-C4'-P energy: -39.829
tors. eta vs tors. theta energy: -91.536
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -1021.151709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.151709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.935703 (E_RNA)
where:
Base-Base interactions energy: -746.971
where: short stacking energy: -310.042
Base-Backbone interact. energy: -0.527
local terms energy: -278.437239
where:
bonds (distance) C4'-P energy: -54.582
bonds (distance) P-C4' energy: -59.419
flat angles C4'-P-C4' energy: -62.508
flat angles P-C4'-P energy: -24.633
tors. eta vs tors. theta energy: -77.295
Dist. restrs. and SS energy: 4.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -1023.524601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.524601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.722729 (E_RNA)
where:
Base-Base interactions energy: -736.381
where: short stacking energy: -287.727
Base-Backbone interact. energy: -0.647
local terms energy: -292.694475
where:
bonds (distance) C4'-P energy: -47.191
bonds (distance) P-C4' energy: -63.817
flat angles C4'-P-C4' energy: -50.128
flat angles P-C4'-P energy: -47.669
tors. eta vs tors. theta energy: -83.889
Dist. restrs. and SS energy: 6.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1324.298538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.298538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.954989 (E_RNA)
where:
Base-Base interactions energy: -952.553
where: short stacking energy: -391.884
Base-Backbone interact. energy: -0.716
local terms energy: -372.685709
where:
bonds (distance) C4'-P energy: -58.419
bonds (distance) P-C4' energy: -67.292
flat angles C4'-P-C4' energy: -78.199
flat angles P-C4'-P energy: -53.558
tors. eta vs tors. theta energy: -115.219
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1299.212152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.212152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.608387 (E_RNA)
where:
Base-Base interactions energy: -942.513
where: short stacking energy: -371.546
Base-Backbone interact. energy: -2.038
local terms energy: -356.512554
where:
bonds (distance) C4'-P energy: -57.955
bonds (distance) P-C4' energy: -71.453
flat angles C4'-P-C4' energy: -77.246
flat angles P-C4'-P energy: -49.448
tors. eta vs tors. theta energy: -100.410
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1235.513645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.513645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.531522 (E_RNA)
where:
Base-Base interactions energy: -873.038
where: short stacking energy: -369.262
Base-Backbone interact. energy: -2.836
local terms energy: -360.657507
where:
bonds (distance) C4'-P energy: -62.211
bonds (distance) P-C4' energy: -62.079
flat angles C4'-P-C4' energy: -74.806
flat angles P-C4'-P energy: -53.033
tors. eta vs tors. theta energy: -108.528
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1263.746832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.746832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.609854 (E_RNA)
where:
Base-Base interactions energy: -893.650
where: short stacking energy: -362.339
Base-Backbone interact. energy: -2.793
local terms energy: -369.166376
where:
bonds (distance) C4'-P energy: -66.300
bonds (distance) P-C4' energy: -69.506
flat angles C4'-P-C4' energy: -82.196
flat angles P-C4'-P energy: -49.425
tors. eta vs tors. theta energy: -101.740
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -1161.387571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.387571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.286588 (E_RNA)
where:
Base-Base interactions energy: -837.648
where: short stacking energy: -348.413
Base-Backbone interact. energy: -1.486
local terms energy: -324.152249
where:
bonds (distance) C4'-P energy: -62.372
bonds (distance) P-C4' energy: -55.919
flat angles C4'-P-C4' energy: -69.364
flat angles P-C4'-P energy: -43.565
tors. eta vs tors. theta energy: -92.934
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -1142.765586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.765586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.075728 (E_RNA)
where:
Base-Base interactions energy: -812.542
where: short stacking energy: -325.855
Base-Backbone interact. energy: 3.675
local terms energy: -336.209114
where:
bonds (distance) C4'-P energy: -45.081
bonds (distance) P-C4' energy: -67.955
flat angles C4'-P-C4' energy: -76.243
flat angles P-C4'-P energy: -43.064
tors. eta vs tors. theta energy: -103.866
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -1105.120568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.120568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.939680 (E_RNA)
where:
Base-Base interactions energy: -795.522
where: short stacking energy: -320.232
Base-Backbone interact. energy: -0.243
local terms energy: -315.852652
where:
bonds (distance) C4'-P energy: -64.986
bonds (distance) P-C4' energy: -52.510
flat angles C4'-P-C4' energy: -61.729
flat angles P-C4'-P energy: -46.442
tors. eta vs tors. theta energy: -90.185
Dist. restrs. and SS energy: 2.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.678 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -1089.992856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.992856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.737951 (E_RNA)
where:
Base-Base interactions energy: -766.342
where: short stacking energy: -303.736
Base-Backbone interact. energy: -0.148
local terms energy: -325.247945
where:
bonds (distance) C4'-P energy: -62.119
bonds (distance) P-C4' energy: -64.459
flat angles C4'-P-C4' energy: -66.313
flat angles P-C4'-P energy: -44.832
tors. eta vs tors. theta energy: -87.525
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -1024.848540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.848540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.455486 (E_RNA)
where:
Base-Base interactions energy: -747.168
where: short stacking energy: -301.480
Base-Backbone interact. energy: -0.980
local terms energy: -280.306825
where:
bonds (distance) C4'-P energy: -40.927
bonds (distance) P-C4' energy: -57.607
flat angles C4'-P-C4' energy: -59.703
flat angles P-C4'-P energy: -37.176
tors. eta vs tors. theta energy: -84.894
Dist. restrs. and SS energy: 3.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -1026.094664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.094664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.599493 (E_RNA)
where:
Base-Base interactions energy: -739.839
where: short stacking energy: -278.959
Base-Backbone interact. energy: -1.236
local terms energy: -287.525024
where:
bonds (distance) C4'-P energy: -49.290
bonds (distance) P-C4' energy: -53.625
flat angles C4'-P-C4' energy: -61.869
flat angles P-C4'-P energy: -45.344
tors. eta vs tors. theta energy: -77.397
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: 1, replica: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1333.911509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.911509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.509417 (E_RNA)
where:
Base-Base interactions energy: -940.435
where: short stacking energy: -391.203
Base-Backbone interact. energy: -0.858
local terms energy: -395.217028
where:
bonds (distance) C4'-P energy: -71.617
bonds (distance) P-C4' energy: -68.800
flat angles C4'-P-C4' energy: -81.525
flat angles P-C4'-P energy: -59.375
tors. eta vs tors. theta energy: -113.901
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: 2, replica: 6
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1292.998427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.998427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.909947 (E_RNA)
where:
Base-Base interactions energy: -932.022
where: short stacking energy: -370.549
Base-Backbone interact. energy: -2.155
local terms energy: -361.296285
where:
bonds (distance) C4'-P energy: -60.454
bonds (distance) P-C4' energy: -75.789
flat angles C4'-P-C4' energy: -74.309
flat angles P-C4'-P energy: -48.199
tors. eta vs tors. theta energy: -102.545
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1280.094111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.094111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.129999 (E_RNA)
where:
Base-Base interactions energy: -927.823
where: short stacking energy: -366.554
Base-Backbone interact. energy: -1.387
local terms energy: -352.920624
where:
bonds (distance) C4'-P energy: -58.487
bonds (distance) P-C4' energy: -56.863
flat angles C4'-P-C4' energy: -80.059
flat angles P-C4'-P energy: -50.475
tors. eta vs tors. theta energy: -107.037
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1237.404545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.404545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.302092 (E_RNA)
where:
Base-Base interactions energy: -889.672
where: short stacking energy: -344.866
Base-Backbone interact. energy: -0.868
local terms energy: -349.761543
where:
bonds (distance) C4'-P energy: -60.610
bonds (distance) P-C4' energy: -60.206
flat angles C4'-P-C4' energy: -70.906
flat angles P-C4'-P energy: -60.723
tors. eta vs tors. theta energy: -97.316
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: 4
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -1172.177742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.177742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.132669 (E_RNA)
where:
Base-Base interactions energy: -823.014
where: short stacking energy: -331.058
Base-Backbone interact. energy: 0.755
local terms energy: -353.873720
where:
bonds (distance) C4'-P energy: -72.784
bonds (distance) P-C4' energy: -61.806
flat angles C4'-P-C4' energy: -73.509
flat angles P-C4'-P energy: -47.342
tors. eta vs tors. theta energy: -98.432
Dist. restrs. and SS energy: 3.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -1167.325524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.325524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.803467 (E_RNA)
where:
Base-Base interactions energy: -847.867
where: short stacking energy: -356.212
Base-Backbone interact. energy: 0.370
local terms energy: -322.305914
where:
bonds (distance) C4'-P energy: -50.811
bonds (distance) P-C4' energy: -59.853
flat angles C4'-P-C4' energy: -67.733
flat angles P-C4'-P energy: -40.064
tors. eta vs tors. theta energy: -103.845
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: 7, replica: 2
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -1109.915198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.915198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.875277 (E_RNA)
where:
Base-Base interactions energy: -781.536
where: short stacking energy: -320.104
Base-Backbone interact. energy: -1.059
local terms energy: -330.279532
where:
bonds (distance) C4'-P energy: -66.504
bonds (distance) P-C4' energy: -58.392
flat angles C4'-P-C4' energy: -68.305
flat angles P-C4'-P energy: -47.062
tors. eta vs tors. theta energy: -90.015
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: 8, replica: 5
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -1076.041062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.041062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.181025 (E_RNA)
where:
Base-Base interactions energy: -763.014
where: short stacking energy: -308.313
Base-Backbone interact. energy: 4.044
local terms energy: -319.280617
where:
bonds (distance) C4'-P energy: -53.913
bonds (distance) P-C4' energy: -63.911
flat angles C4'-P-C4' energy: -68.347
flat angles P-C4'-P energy: -41.927
tors. eta vs tors. theta energy: -91.183
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -1014.088453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.088453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.194219 (E_RNA)
where:
Base-Base interactions energy: -731.327
where: short stacking energy: -269.958
Base-Backbone interact. energy: 0.917
local terms energy: -286.784235
where:
bonds (distance) C4'-P energy: -47.440
bonds (distance) P-C4' energy: -54.098
flat angles C4'-P-C4' energy: -69.411
flat angles P-C4'-P energy: -42.972
tors. eta vs tors. theta energy: -72.864
Dist. restrs. and SS energy: 3.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -1027.176272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.176272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.481143 (E_RNA)
where:
Base-Base interactions energy: -743.598
where: short stacking energy: -302.537
Base-Backbone interact. energy: 5.886
local terms energy: -292.768833
where:
bonds (distance) C4'-P energy: -47.132
bonds (distance) P-C4' energy: -67.503
flat angles C4'-P-C4' energy: -59.310
flat angles P-C4'-P energy: -37.474
tors. eta vs tors. theta energy: -81.350
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: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1319.681272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.681272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.316257 (E_RNA)
where:
Base-Base interactions energy: -940.535
where: short stacking energy: -385.184
Base-Backbone interact. energy: -0.809
local terms energy: -379.972467
where:
bonds (distance) C4'-P energy: -68.562
bonds (distance) P-C4' energy: -62.983
flat angles C4'-P-C4' energy: -79.777
flat angles P-C4'-P energy: -59.281
tors. eta vs tors. theta energy: -109.369
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1307.012023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.012023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.945957 (E_RNA)
where:
Base-Base interactions energy: -949.919
where: short stacking energy: -380.577
Base-Backbone interact. energy: -1.874
local terms energy: -357.153437
where:
bonds (distance) C4'-P energy: -63.005
bonds (distance) P-C4' energy: -61.060
flat angles C4'-P-C4' energy: -77.240
flat angles P-C4'-P energy: -49.245
tors. eta vs tors. theta energy: -106.604
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -1270.190241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.190241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.159730 (E_RNA)
where:
Base-Base interactions energy: -919.878
where: short stacking energy: -374.210
Base-Backbone interact. energy: -2.728
local terms energy: -350.718469
where:
bonds (distance) C4'-P energy: -74.683
bonds (distance) P-C4' energy: -58.921
flat angles C4'-P-C4' energy: -61.118
flat angles P-C4'-P energy: -45.613
tors. eta vs tors. theta energy: -110.383
Dist. restrs. and SS energy: 2.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1201.032066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.032066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.378629 (E_RNA)
where:
Base-Base interactions energy: -868.305
where: short stacking energy: -345.037
Base-Backbone interact. energy: 0.219
local terms energy: -334.292895
where:
bonds (distance) C4'-P energy: -58.825
bonds (distance) P-C4' energy: -61.007
flat angles C4'-P-C4' energy: -77.434
flat angles P-C4'-P energy: -35.531
tors. eta vs tors. theta energy: -101.496
Dist. restrs. and SS energy: 1.347 (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: 4
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1175.910277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.910277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.982145 (E_RNA)
where:
Base-Base interactions energy: -842.962
where: short stacking energy: -340.268
Base-Backbone interact. energy: 0.926
local terms energy: -337.436452
where:
bonds (distance) C4'-P energy: -58.281
bonds (distance) P-C4' energy: -56.974
flat angles C4'-P-C4' energy: -69.762
flat angles P-C4'-P energy: -55.974
tors. eta vs tors. theta energy: -96.446
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -1180.519254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.519254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.312536 (E_RNA)
where:
Base-Base interactions energy: -851.566
where: short stacking energy: -339.810
Base-Backbone interact. energy: -1.034
local terms energy: -329.712720
where:
bonds (distance) C4'-P energy: -57.746
bonds (distance) P-C4' energy: -52.076
flat angles C4'-P-C4' energy: -70.258
flat angles P-C4'-P energy: -45.620
tors. eta vs tors. theta energy: -104.013
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -1110.783362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.783362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.066407 (E_RNA)
where:
Base-Base interactions energy: -803.458
where: short stacking energy: -314.653
Base-Backbone interact. energy: 0.370
local terms energy: -309.978370
where:
bonds (distance) C4'-P energy: -59.314
bonds (distance) P-C4' energy: -52.191
flat angles C4'-P-C4' energy: -66.205
flat angles P-C4'-P energy: -39.779
tors. eta vs tors. theta energy: -92.491
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: 8, replica: 5
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -1076.710836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.710836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.819052 (E_RNA)
where:
Base-Base interactions energy: -785.845
where: short stacking energy: -298.869
Base-Backbone interact. energy: 0.510
local terms energy: -294.500065
where:
bonds (distance) C4'-P energy: -50.803
bonds (distance) P-C4' energy: -60.474
flat angles C4'-P-C4' energy: -64.073
flat angles P-C4'-P energy: -32.994
tors. eta vs tors. theta energy: -86.156
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -1046.489850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.489850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.348566 (E_RNA)
where:
Base-Base interactions energy: -746.366
where: short stacking energy: -295.347
Base-Backbone interact. energy: 0.727
local terms energy: -305.708737
where:
bonds (distance) C4'-P energy: -61.443
bonds (distance) P-C4' energy: -47.847
flat angles C4'-P-C4' energy: -66.638
flat angles P-C4'-P energy: -46.322
tors. eta vs tors. theta energy: -83.459
Dist. restrs. and SS energy: 4.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -1049.911924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.911924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.632043 (E_RNA)
where:
Base-Base interactions energy: -751.002
where: short stacking energy: -293.564
Base-Backbone interact. energy: 0.866
local terms energy: -307.495985
where:
bonds (distance) C4'-P energy: -55.825
bonds (distance) P-C4' energy: -50.347
flat angles C4'-P-C4' energy: -68.499
flat angles P-C4'-P energy: -48.742
tors. eta vs tors. theta energy: -84.083
Dist. restrs. and SS energy: 7.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1314.690097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.690097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.599745 (E_RNA)
where:
Base-Base interactions energy: -923.496
where: short stacking energy: -379.837
Base-Backbone interact. energy: -1.089
local terms energy: -393.014101
where:
bonds (distance) C4'-P energy: -66.928
bonds (distance) P-C4' energy: -72.554
flat angles C4'-P-C4' energy: -83.626
flat angles P-C4'-P energy: -60.249
tors. eta vs tors. theta energy: -109.657
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: 2, replica: 1
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1304.511862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.511862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.451509 (E_RNA)
where:
Base-Base interactions energy: -914.730
where: short stacking energy: -373.268
Base-Backbone interact. energy: -2.968
local terms energy: -388.753109
where:
bonds (distance) C4'-P energy: -66.814
bonds (distance) P-C4' energy: -72.176
flat angles C4'-P-C4' energy: -80.117
flat angles P-C4'-P energy: -56.983
tors. eta vs tors. theta energy: -112.664
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1261.236459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.236459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.649788 (E_RNA)
where:
Base-Base interactions energy: -923.371
where: short stacking energy: -368.144
Base-Backbone interact. energy: -3.014
local terms energy: -335.515576
where:
bonds (distance) C4'-P energy: -50.835
bonds (distance) P-C4' energy: -56.561
flat angles C4'-P-C4' energy: -74.424
flat angles P-C4'-P energy: -48.453
tors. eta vs tors. theta energy: -105.243
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -1194.395836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.395836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.162998 (E_RNA)
where:
Base-Base interactions energy: -867.194
where: short stacking energy: -358.338
Base-Backbone interact. energy: -1.664
local terms energy: -327.304701
where:
bonds (distance) C4'-P energy: -36.854
bonds (distance) P-C4' energy: -54.770
flat angles C4'-P-C4' energy: -75.295
flat angles P-C4'-P energy: -52.598
tors. eta vs tors. theta energy: -107.788
Dist. restrs. and SS energy: 1.767 (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: 4
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1159.815341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.815341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.434710 (E_RNA)
where:
Base-Base interactions energy: -836.739
where: short stacking energy: -330.913
Base-Backbone interact. energy: -0.587
local terms energy: -324.108105
where:
bonds (distance) C4'-P energy: -65.549
bonds (distance) P-C4' energy: -52.388
flat angles C4'-P-C4' energy: -66.356
flat angles P-C4'-P energy: -47.584
tors. eta vs tors. theta energy: -92.231
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: 6, replica: 2
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -1170.821218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.821218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.670300 (E_RNA)
where:
Base-Base interactions energy: -827.013
where: short stacking energy: -335.375
Base-Backbone interact. energy: -1.962
local terms energy: -343.696219
where:
bonds (distance) C4'-P energy: -61.258
bonds (distance) P-C4' energy: -62.261
flat angles C4'-P-C4' energy: -70.539
flat angles P-C4'-P energy: -55.949
tors. eta vs tors. theta energy: -93.688
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -1113.459847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.459847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.779314 (E_RNA)
where:
Base-Base interactions energy: -784.935
where: short stacking energy: -308.384
Base-Backbone interact. energy: -1.151
local terms energy: -329.693079
where:
bonds (distance) C4'-P energy: -56.485
bonds (distance) P-C4' energy: -47.622
flat angles C4'-P-C4' energy: -75.909
flat angles P-C4'-P energy: -60.410
tors. eta vs tors. theta energy: -89.267
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -1050.723680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.723680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.503825 (E_RNA)
where:
Base-Base interactions energy: -767.323
where: short stacking energy: -301.713
Base-Backbone interact. energy: 0.310
local terms energy: -291.491205
where:
bonds (distance) C4'-P energy: -54.548
bonds (distance) P-C4' energy: -46.054
flat angles C4'-P-C4' energy: -69.296
flat angles P-C4'-P energy: -42.988
tors. eta vs tors. theta energy: -78.606
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: 9, replica: 7
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -1056.307007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.307007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.769939 (E_RNA)
where:
Base-Base interactions energy: -750.488
where: short stacking energy: -288.733
Base-Backbone interact. energy: 0.687
local terms energy: -309.968657
where:
bonds (distance) C4'-P energy: -52.098
bonds (distance) P-C4' energy: -68.496
flat angles C4'-P-C4' energy: -75.128
flat angles P-C4'-P energy: -33.439
tors. eta vs tors. theta energy: -80.808
Dist. restrs. and SS energy: 3.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -1025.377680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.377680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.656833 (E_RNA)
where:
Base-Base interactions energy: -755.366
where: short stacking energy: -308.853
Base-Backbone interact. energy: 3.545
local terms energy: -275.835551
where:
bonds (distance) C4'-P energy: -39.788
bonds (distance) P-C4' energy: -56.312
flat angles C4'-P-C4' energy: -55.691
flat angles P-C4'-P energy: -46.374
tors. eta vs tors. theta energy: -77.671
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1325.370194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.370194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.089224 (E_RNA)
where:
Base-Base interactions energy: -936.785
where: short stacking energy: -381.429
Base-Backbone interact. energy: -1.571
local terms energy: -389.733753
where:
bonds (distance) C4'-P energy: -63.503
bonds (distance) P-C4' energy: -71.604
flat angles C4'-P-C4' energy: -78.911
flat angles P-C4'-P energy: -62.757
tors. eta vs tors. theta energy: -112.959
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: 1
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1298.467569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.467569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.485406 (E_RNA)
where:
Base-Base interactions energy: -928.380
where: short stacking energy: -378.292
Base-Backbone interact. energy: -2.535
local terms energy: -370.570643
where:
bonds (distance) C4'-P energy: -65.045
bonds (distance) P-C4' energy: -58.647
flat angles C4'-P-C4' energy: -79.219
flat angles P-C4'-P energy: -56.312
tors. eta vs tors. theta energy: -111.348
Dist. restrs. and SS energy: 3.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1227.609766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.609766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.581807 (E_RNA)
where:
Base-Base interactions energy: -881.315
where: short stacking energy: -366.558
Base-Backbone interact. energy: 3.440
local terms energy: -354.473308
where:
bonds (distance) C4'-P energy: -63.044
bonds (distance) P-C4' energy: -66.540
flat angles C4'-P-C4' energy: -78.001
flat angles P-C4'-P energy: -49.659
tors. eta vs tors. theta energy: -97.231
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1205.348981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.348981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.686770 (E_RNA)
where:
Base-Base interactions energy: -842.417
where: short stacking energy: -358.052
Base-Backbone interact. energy: -1.035
local terms energy: -363.234649
where:
bonds (distance) C4'-P energy: -62.607
bonds (distance) P-C4' energy: -63.963
flat angles C4'-P-C4' energy: -83.590
flat angles P-C4'-P energy: -44.254
tors. eta vs tors. theta energy: -108.821
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: 5, replica: 4
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1166.486592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.486592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.940565 (E_RNA)
where:
Base-Base interactions energy: -830.216
where: short stacking energy: -346.921
Base-Backbone interact. energy: -1.220
local terms energy: -337.505119
where:
bonds (distance) C4'-P energy: -54.825
bonds (distance) P-C4' energy: -69.221
flat angles C4'-P-C4' energy: -66.285
flat angles P-C4'-P energy: -48.420
tors. eta vs tors. theta energy: -98.754
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -1149.535536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.535536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.938870 (E_RNA)
where:
Base-Base interactions energy: -818.452
where: short stacking energy: -331.708
Base-Backbone interact. energy: 0.111
local terms energy: -333.597802
where:
bonds (distance) C4'-P energy: -63.242
bonds (distance) P-C4' energy: -62.850
flat angles C4'-P-C4' energy: -64.357
flat angles P-C4'-P energy: -47.357
tors. eta vs tors. theta energy: -95.791
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -1121.500502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.500502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.550452 (E_RNA)
where:
Base-Base interactions energy: -786.917
where: short stacking energy: -320.325
Base-Backbone interact. energy: 0.839
local terms energy: -337.472517
where:
bonds (distance) C4'-P energy: -64.646
bonds (distance) P-C4' energy: -58.842
flat angles C4'-P-C4' energy: -73.991
flat angles P-C4'-P energy: -48.562
tors. eta vs tors. theta energy: -91.431
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: 8, replica: 7
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -1082.845806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.845806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.638970 (E_RNA)
where:
Base-Base interactions energy: -791.004
where: short stacking energy: -332.045
Base-Backbone interact. energy: -0.945
local terms energy: -294.689314
where:
bonds (distance) C4'-P energy: -50.596
bonds (distance) P-C4' energy: -44.014
flat angles C4'-P-C4' energy: -66.284
flat angles P-C4'-P energy: -45.101
tors. eta vs tors. theta energy: -88.694
Dist. restrs. and SS energy: 3.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -1037.761191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.761191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.082126 (E_RNA)
where:
Base-Base interactions energy: -753.034
where: short stacking energy: -283.687
Base-Backbone interact. energy: 5.023
local terms energy: -292.070678
where:
bonds (distance) C4'-P energy: -64.747
bonds (distance) P-C4' energy: -47.400
flat angles C4'-P-C4' energy: -66.059
flat angles P-C4'-P energy: -45.077
tors. eta vs tors. theta energy: -68.787
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -1003.868355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.868355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.773790 (E_RNA)
where:
Base-Base interactions energy: -728.443
where: short stacking energy: -293.681
Base-Backbone interact. energy: 0.634
local terms energy: -279.965260
where:
bonds (distance) C4'-P energy: -52.235
bonds (distance) P-C4' energy: -48.174
flat angles C4'-P-C4' energy: -60.173
flat angles P-C4'-P energy: -39.928
tors. eta vs tors. theta energy: -79.455
Dist. restrs. and SS energy: 3.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1320.680209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.680209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.302178 (E_RNA)
where:
Base-Base interactions energy: -933.299
where: short stacking energy: -376.326
Base-Backbone interact. energy: -1.984
local terms energy: -388.019028
where:
bonds (distance) C4'-P energy: -68.156
bonds (distance) P-C4' energy: -64.518
flat angles C4'-P-C4' energy: -78.788
flat angles P-C4'-P energy: -58.891
tors. eta vs tors. theta energy: -117.667
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: 2, replica: 1
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1289.645854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.645854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.122605 (E_RNA)
where:
Base-Base interactions energy: -914.089
where: short stacking energy: -375.268
Base-Backbone interact. energy: -1.275
local terms energy: -376.757693
where:
bonds (distance) C4'-P energy: -67.164
bonds (distance) P-C4' energy: -67.724
flat angles C4'-P-C4' energy: -79.121
flat angles P-C4'-P energy: -51.048
tors. eta vs tors. theta energy: -111.701
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1225.423532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.423532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.315903 (E_RNA)
where:
Base-Base interactions energy: -876.216
where: short stacking energy: -372.488
Base-Backbone interact. energy: -1.446
local terms energy: -349.654093
where:
bonds (distance) C4'-P energy: -58.482
bonds (distance) P-C4' energy: -65.614
flat angles C4'-P-C4' energy: -79.367
flat angles P-C4'-P energy: -33.648
tors. eta vs tors. theta energy: -112.543
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: 4, replica: 6
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1186.884723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.884723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.589674 (E_RNA)
where:
Base-Base interactions energy: -870.593
where: short stacking energy: -358.532
Base-Backbone interact. energy: 1.330
local terms energy: -319.327283
where:
bonds (distance) C4'-P energy: -43.677
bonds (distance) P-C4' energy: -54.458
flat angles C4'-P-C4' energy: -71.930
flat angles P-C4'-P energy: -51.147
tors. eta vs tors. theta energy: -98.117
Dist. restrs. and SS energy: 1.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -1167.659478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.659478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.521828 (E_RNA)
where:
Base-Base interactions energy: -835.724
where: short stacking energy: -343.466
Base-Backbone interact. energy: -1.256
local terms energy: -332.541741
where:
bonds (distance) C4'-P energy: -65.039
bonds (distance) P-C4' energy: -57.326
flat angles C4'-P-C4' energy: -69.544
flat angles P-C4'-P energy: -46.604
tors. eta vs tors. theta energy: -94.029
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: 6, replica: 4
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -1148.136982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.136982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.881078 (E_RNA)
where:
Base-Base interactions energy: -810.938
where: short stacking energy: -323.332
Base-Backbone interact. energy: -1.383
local terms energy: -337.560687
where:
bonds (distance) C4'-P energy: -57.808
bonds (distance) P-C4' energy: -64.862
flat angles C4'-P-C4' energy: -70.708
flat angles P-C4'-P energy: -44.725
tors. eta vs tors. theta energy: -99.458
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -1109.268775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.268775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.212649 (E_RNA)
where:
Base-Base interactions energy: -803.035
where: short stacking energy: -336.358
Base-Backbone interact. energy: -0.258
local terms energy: -306.919397
where:
bonds (distance) C4'-P energy: -46.069
bonds (distance) P-C4' energy: -55.027
flat angles C4'-P-C4' energy: -75.301
flat angles P-C4'-P energy: -35.181
tors. eta vs tors. theta energy: -95.341
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -1094.393896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.393896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.957560 (E_RNA)
where:
Base-Base interactions energy: -798.516
where: short stacking energy: -322.082
Base-Backbone interact. energy: 1.691
local terms energy: -300.133159
where:
bonds (distance) C4'-P energy: -41.849
bonds (distance) P-C4' energy: -73.311
flat angles C4'-P-C4' energy: -58.046
flat angles P-C4'-P energy: -38.162
tors. eta vs tors. theta energy: -88.765
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -1043.404498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.404498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.769313 (E_RNA)
where:
Base-Base interactions energy: -766.139
where: short stacking energy: -289.235
Base-Backbone interact. energy: 1.767
local terms energy: -280.397521
where:
bonds (distance) C4'-P energy: -55.665
bonds (distance) P-C4' energy: -37.095
flat angles C4'-P-C4' energy: -68.923
flat angles P-C4'-P energy: -36.248
tors. eta vs tors. theta energy: -82.467
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -998.880501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.880501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.241799 (E_RNA)
where:
Base-Base interactions energy: -742.429
where: short stacking energy: -303.246
Base-Backbone interact. energy: 0.791
local terms energy: -262.603290
where:
bonds (distance) C4'-P energy: -30.262
bonds (distance) P-C4' energy: -46.581
flat angles C4'-P-C4' energy: -63.799
flat angles P-C4'-P energy: -45.360
tors. eta vs tors. theta energy: -76.602
Dist. restrs. and SS energy: 5.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1304.386066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.386066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.183491 (E_RNA)
where:
Base-Base interactions energy: -930.993
where: short stacking energy: -377.529
Base-Backbone interact. energy: -0.857
local terms energy: -374.333956
where:
bonds (distance) C4'-P energy: -67.668
bonds (distance) P-C4' energy: -70.512
flat angles C4'-P-C4' energy: -67.407
flat angles P-C4'-P energy: -61.862
tors. eta vs tors. theta energy: -106.886
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: 2, replica: 1
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1295.518231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.518231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.927430 (E_RNA)
where:
Base-Base interactions energy: -915.917
where: short stacking energy: -367.359
Base-Backbone interact. energy: -2.820
local terms energy: -378.190037
where:
bonds (distance) C4'-P energy: -67.037
bonds (distance) P-C4' energy: -75.560
flat angles C4'-P-C4' energy: -67.960
flat angles P-C4'-P energy: -57.740
tors. eta vs tors. theta energy: -109.893
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1255.504720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.504720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.498893 (E_RNA)
where:
Base-Base interactions energy: -892.247
where: short stacking energy: -371.798
Base-Backbone interact. energy: -0.629
local terms energy: -365.623752
where:
bonds (distance) C4'-P energy: -59.303
bonds (distance) P-C4' energy: -61.575
flat angles C4'-P-C4' energy: -75.692
flat angles P-C4'-P energy: -56.876
tors. eta vs tors. theta energy: -112.178
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: 4, replica: 6
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1195.542343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.542343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.067702 (E_RNA)
where:
Base-Base interactions energy: -857.352
where: short stacking energy: -341.098
Base-Backbone interact. energy: -0.899
local terms energy: -338.816253
where:
bonds (distance) C4'-P energy: -57.817
bonds (distance) P-C4' energy: -60.179
flat angles C4'-P-C4' energy: -74.746
flat angles P-C4'-P energy: -46.538
tors. eta vs tors. theta energy: -99.536
Dist. restrs. and SS energy: 1.525 (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: 2
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1163.342083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.342083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.639206 (E_RNA)
where:
Base-Base interactions energy: -832.002
where: short stacking energy: -325.198
Base-Backbone interact. energy: -1.819
local terms energy: -331.818101
where:
bonds (distance) C4'-P energy: -57.026
bonds (distance) P-C4' energy: -63.025
flat angles C4'-P-C4' energy: -72.158
flat angles P-C4'-P energy: -44.182
tors. eta vs tors. theta energy: -95.428
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: 6, replica: 4
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -1151.776182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.776182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.994990 (E_RNA)
where:
Base-Base interactions energy: -821.242
where: short stacking energy: -334.470
Base-Backbone interact. energy: -1.699
local terms energy: -332.054089
where:
bonds (distance) C4'-P energy: -56.248
bonds (distance) P-C4' energy: -62.646
flat angles C4'-P-C4' energy: -68.488
flat angles P-C4'-P energy: -46.602
tors. eta vs tors. theta energy: -98.069
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -1101.818260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.818260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.120624 (E_RNA)
where:
Base-Base interactions energy: -795.253
where: short stacking energy: -334.147
Base-Backbone interact. energy: -0.543
local terms energy: -308.324587
where:
bonds (distance) C4'-P energy: -54.289
bonds (distance) P-C4' energy: -59.859
flat angles C4'-P-C4' energy: -60.633
flat angles P-C4'-P energy: -38.487
tors. eta vs tors. theta energy: -95.056
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -1052.758243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.758243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.346832 (E_RNA)
where:
Base-Base interactions energy: -749.234
where: short stacking energy: -292.895
Base-Backbone interact. energy: -0.232
local terms energy: -306.880819
where:
bonds (distance) C4'-P energy: -56.713
bonds (distance) P-C4' energy: -51.011
flat angles C4'-P-C4' energy: -67.792
flat angles P-C4'-P energy: -52.353
tors. eta vs tors. theta energy: -79.013
Dist. restrs. and SS energy: 3.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -1067.245904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.245904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.313380 (E_RNA)
where:
Base-Base interactions energy: -740.794
where: short stacking energy: -294.399
Base-Backbone interact. energy: -0.864
local terms energy: -328.655835
where:
bonds (distance) C4'-P energy: -71.184
bonds (distance) P-C4' energy: -64.511
flat angles C4'-P-C4' energy: -69.025
flat angles P-C4'-P energy: -32.430
tors. eta vs tors. theta energy: -91.506
Dist. restrs. and SS energy: 3.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -1010.633108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.633108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.743418 (E_RNA)
where:
Base-Base interactions energy: -733.150
where: short stacking energy: -294.235
Base-Backbone interact. energy: -0.549
local terms energy: -280.044134
where:
bonds (distance) C4'-P energy: -57.120
bonds (distance) P-C4' energy: -54.929
flat angles C4'-P-C4' energy: -58.603
flat angles P-C4'-P energy: -30.817
tors. eta vs tors. theta energy: -78.575
Dist. restrs. and SS energy: 3.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1341.000331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.000331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.919175 (E_RNA)
where:
Base-Base interactions energy: -954.139
where: short stacking energy: -393.929
Base-Backbone interact. energy: -1.262
local terms energy: -387.517624
where:
bonds (distance) C4'-P energy: -67.595
bonds (distance) P-C4' energy: -70.525
flat angles C4'-P-C4' energy: -84.973
flat angles P-C4'-P energy: -57.882
tors. eta vs tors. theta energy: -106.543
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: 2, replica: 1
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1294.173413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.173413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.007220 (E_RNA)
where:
Base-Base interactions energy: -914.993
where: short stacking energy: -381.960
Base-Backbone interact. energy: -1.285
local terms energy: -379.729784
where:
bonds (distance) C4'-P energy: -68.804
bonds (distance) P-C4' energy: -74.422
flat angles C4'-P-C4' energy: -72.419
flat angles P-C4'-P energy: -53.249
tors. eta vs tors. theta energy: -110.835
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1245.770772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.770772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.198462 (E_RNA)
where:
Base-Base interactions energy: -873.966
where: short stacking energy: -374.779
Base-Backbone interact. energy: -0.463
local terms energy: -373.769841
where:
bonds (distance) C4'-P energy: -65.348
bonds (distance) P-C4' energy: -66.991
flat angles C4'-P-C4' energy: -75.337
flat angles P-C4'-P energy: -54.800
tors. eta vs tors. theta energy: -111.294
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1184.764880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.764880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.635930 (E_RNA)
where:
Base-Base interactions energy: -840.671
where: short stacking energy: -337.883
Base-Backbone interact. energy: 0.018
local terms energy: -345.982188
where:
bonds (distance) C4'-P energy: -67.151
bonds (distance) P-C4' energy: -65.213
flat angles C4'-P-C4' energy: -73.950
flat angles P-C4'-P energy: -50.407
tors. eta vs tors. theta energy: -89.261
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1151.087374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.087374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.239635 (E_RNA)
where:
Base-Base interactions energy: -831.096
where: short stacking energy: -349.605
Base-Backbone interact. energy: -0.390
local terms energy: -325.753623
where:
bonds (distance) C4'-P energy: -52.034
bonds (distance) P-C4' energy: -50.728
flat angles C4'-P-C4' energy: -75.343
flat angles P-C4'-P energy: -51.235
tors. eta vs tors. theta energy: -96.414
Dist. restrs. and SS energy: 6.152 (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: 2
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -1134.530680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.530680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.703550 (E_RNA)
where:
Base-Base interactions energy: -815.086
where: short stacking energy: -333.275
Base-Backbone interact. energy: -0.778
local terms energy: -321.839158
where:
bonds (distance) C4'-P energy: -56.665
bonds (distance) P-C4' energy: -53.768
flat angles C4'-P-C4' energy: -68.276
flat angles P-C4'-P energy: -43.944
tors. eta vs tors. theta energy: -99.185
Dist. restrs. and SS energy: 3.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -1107.686204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.686204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.594084 (E_RNA)
where:
Base-Base interactions energy: -802.221
where: short stacking energy: -322.332
Base-Backbone interact. energy: -1.127
local terms energy: -307.246195
where:
bonds (distance) C4'-P energy: -50.670
bonds (distance) P-C4' energy: -49.983
flat angles C4'-P-C4' energy: -68.515
flat angles P-C4'-P energy: -50.213
tors. eta vs tors. theta energy: -87.865
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: 8, replica: 5
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -1078.108794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.108794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.361393 (E_RNA)
where:
Base-Base interactions energy: -791.355
where: short stacking energy: -303.994
Base-Backbone interact. energy: 4.275
local terms energy: -292.281350
where:
bonds (distance) C4'-P energy: -45.918
bonds (distance) P-C4' energy: -52.332
flat angles C4'-P-C4' energy: -63.625
flat angles P-C4'-P energy: -46.968
tors. eta vs tors. theta energy: -83.438
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: 9, replica: 10
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -1030.736386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.736386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.928902 (E_RNA)
where:
Base-Base interactions energy: -743.764
where: short stacking energy: -303.811
Base-Backbone interact. energy: 2.123
local terms energy: -296.288430
where:
bonds (distance) C4'-P energy: -57.446
bonds (distance) P-C4' energy: -56.827
flat angles C4'-P-C4' energy: -61.260
flat angles P-C4'-P energy: -41.853
tors. eta vs tors. theta energy: -78.903
Dist. restrs. and SS energy: 7.193 (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: 8
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -1036.967514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.967514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.190230 (E_RNA)
where:
Base-Base interactions energy: -736.139
where: short stacking energy: -284.119
Base-Backbone interact. energy: -0.390
local terms energy: -302.660370
where:
bonds (distance) C4'-P energy: -57.545
bonds (distance) P-C4' energy: -67.487
flat angles C4'-P-C4' energy: -58.601
flat angles P-C4'-P energy: -36.090
tors. eta vs tors. theta energy: -82.938
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1323.050368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.050368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.360443 (E_RNA)
where:
Base-Base interactions energy: -947.937
where: short stacking energy: -386.109
Base-Backbone interact. energy: -1.629
local terms energy: -375.794177
where:
bonds (distance) C4'-P energy: -68.634
bonds (distance) P-C4' energy: -65.512
flat angles C4'-P-C4' energy: -79.530
flat angles P-C4'-P energy: -54.499
tors. eta vs tors. theta energy: -107.620
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1317.698983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.698983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.195572 (E_RNA)
where:
Base-Base interactions energy: -935.150
where: short stacking energy: -382.665
Base-Backbone interact. energy: -3.094
local terms energy: -380.951509
where:
bonds (distance) C4'-P energy: -69.780
bonds (distance) P-C4' energy: -71.246
flat angles C4'-P-C4' energy: -74.500
flat angles P-C4'-P energy: -53.385
tors. eta vs tors. theta energy: -112.040
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1245.908761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.908761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.321764 (E_RNA)
where:
Base-Base interactions energy: -875.742
where: short stacking energy: -355.446
Base-Backbone interact. energy: 0.113
local terms energy: -371.692562
where:
bonds (distance) C4'-P energy: -54.615
bonds (distance) P-C4' energy: -74.669
flat angles C4'-P-C4' energy: -76.496
flat angles P-C4'-P energy: -60.090
tors. eta vs tors. theta energy: -105.823
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1206.360907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.360907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.772625 (E_RNA)
where:
Base-Base interactions energy: -857.668
where: short stacking energy: -339.853
Base-Backbone interact. energy: -1.721
local terms energy: -349.416951
where:
bonds (distance) C4'-P energy: -50.927
bonds (distance) P-C4' energy: -64.904
flat angles C4'-P-C4' energy: -77.917
flat angles P-C4'-P energy: -52.609
tors. eta vs tors. theta energy: -103.059
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1144.478984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.478984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.223634 (E_RNA)
where:
Base-Base interactions energy: -803.488
where: short stacking energy: -323.121
Base-Backbone interact. energy: -0.489
local terms energy: -343.246804
where:
bonds (distance) C4'-P energy: -67.303
bonds (distance) P-C4' energy: -68.901
flat angles C4'-P-C4' energy: -67.754
flat angles P-C4'-P energy: -48.295
tors. eta vs tors. theta energy: -90.994
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -1146.950880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.950880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.606402 (E_RNA)
where:
Base-Base interactions energy: -826.714
where: short stacking energy: -349.278
Base-Backbone interact. energy: 1.718
local terms energy: -323.610891
where:
bonds (distance) C4'-P energy: -46.816
bonds (distance) P-C4' energy: -54.067
flat angles C4'-P-C4' energy: -71.088
flat angles P-C4'-P energy: -49.760
tors. eta vs tors. theta energy: -101.880
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -1113.791945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.791945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.949102 (E_RNA)
where:
Base-Base interactions energy: -793.800
where: short stacking energy: -314.966
Base-Backbone interact. energy: 0.160
local terms energy: -323.308859
where:
bonds (distance) C4'-P energy: -52.849
bonds (distance) P-C4' energy: -58.144
flat angles C4'-P-C4' energy: -71.561
flat angles P-C4'-P energy: -51.333
tors. eta vs tors. theta energy: -89.423
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -1073.628816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.628816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.634660 (E_RNA)
where:
Base-Base interactions energy: -794.092
where: short stacking energy: -314.627
Base-Backbone interact. energy: -0.420
local terms energy: -281.122628
where:
bonds (distance) C4'-P energy: -41.552
bonds (distance) P-C4' energy: -43.628
flat angles C4'-P-C4' energy: -66.093
flat angles P-C4'-P energy: -47.418
tors. eta vs tors. theta energy: -82.431
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -1086.758975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.758975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.862265 (E_RNA)
where:
Base-Base interactions energy: -769.462
where: short stacking energy: -311.315
Base-Backbone interact. energy: -1.957
local terms energy: -318.443071
where:
bonds (distance) C4'-P energy: -50.131
bonds (distance) P-C4' energy: -58.254
flat angles C4'-P-C4' energy: -74.987
flat angles P-C4'-P energy: -42.193
tors. eta vs tors. theta energy: -92.878
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -1059.926601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.926601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.167271 (E_RNA)
where:
Base-Base interactions energy: -755.394
where: short stacking energy: -296.589
Base-Backbone interact. energy: 1.648
local terms energy: -312.421141
where:
bonds (distance) C4'-P energy: -57.289
bonds (distance) P-C4' energy: -61.686
flat angles C4'-P-C4' energy: -64.516
flat angles P-C4'-P energy: -43.253
tors. eta vs tors. theta energy: -85.677
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1313.275129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.275129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.538752 (E_RNA)
where:
Base-Base interactions energy: -942.529
where: short stacking energy: -370.413
Base-Backbone interact. energy: -1.102
local terms energy: -371.907649
where:
bonds (distance) C4'-P energy: -65.785
bonds (distance) P-C4' energy: -75.692
flat angles C4'-P-C4' energy: -78.187
flat angles P-C4'-P energy: -50.325
tors. eta vs tors. theta energy: -101.918
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1310.621361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.621361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.982404 (E_RNA)
where:
Base-Base interactions energy: -936.126
where: short stacking energy: -377.552
Base-Backbone interact. energy: -1.005
local terms energy: -374.851456
where:
bonds (distance) C4'-P energy: -56.978
bonds (distance) P-C4' energy: -63.816
flat angles C4'-P-C4' energy: -80.112
flat angles P-C4'-P energy: -61.523
tors. eta vs tors. theta energy: -112.423
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1246.862812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.862812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.374055 (E_RNA)
where:
Base-Base interactions energy: -886.120
where: short stacking energy: -373.842
Base-Backbone interact. energy: 0.873
local terms energy: -363.127140
where:
bonds (distance) C4'-P energy: -57.931
bonds (distance) P-C4' energy: -64.213
flat angles C4'-P-C4' energy: -78.363
flat angles P-C4'-P energy: -50.990
tors. eta vs tors. theta energy: -111.630
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1194.242351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.242351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.191802 (E_RNA)
where:
Base-Base interactions energy: -856.028
where: short stacking energy: -349.428
Base-Backbone interact. energy: -0.888
local terms energy: -340.355232
where:
bonds (distance) C4'-P energy: -57.500
bonds (distance) P-C4' energy: -64.889
flat angles C4'-P-C4' energy: -71.886
flat angles P-C4'-P energy: -45.713
tors. eta vs tors. theta energy: -100.367
Dist. restrs. and SS energy: 2.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1163.329673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.329673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.646240 (E_RNA)
where:
Base-Base interactions energy: -832.432
where: short stacking energy: -334.762
Base-Backbone interact. energy: -0.807
local terms energy: -332.834396
where:
bonds (distance) C4'-P energy: -52.790
bonds (distance) P-C4' energy: -69.722
flat angles C4'-P-C4' energy: -69.045
flat angles P-C4'-P energy: -47.174
tors. eta vs tors. theta energy: -94.103
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -1114.736994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.736994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.628315 (E_RNA)
where:
Base-Base interactions energy: -795.986
where: short stacking energy: -327.971
Base-Backbone interact. energy: -0.427
local terms energy: -322.215257
where:
bonds (distance) C4'-P energy: -58.115
bonds (distance) P-C4' energy: -53.990
flat angles C4'-P-C4' energy: -68.412
flat angles P-C4'-P energy: -49.911
tors. eta vs tors. theta energy: -91.787
Dist. restrs. and SS energy: 3.891 (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: 2
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -1112.288803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.288803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.500884 (E_RNA)
where:
Base-Base interactions energy: -799.885
where: short stacking energy: -317.807
Base-Backbone interact. energy: -0.708
local terms energy: -314.907731
where:
bonds (distance) C4'-P energy: -51.960
bonds (distance) P-C4' energy: -52.391
flat angles C4'-P-C4' energy: -77.121
flat angles P-C4'-P energy: -42.300
tors. eta vs tors. theta energy: -91.137
Dist. restrs. and SS energy: 3.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -1043.702826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.702826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.249823 (E_RNA)
where:
Base-Base interactions energy: -749.664
where: short stacking energy: -297.437
Base-Backbone interact. energy: 5.090
local terms energy: -302.676433
where:
bonds (distance) C4'-P energy: -48.754
bonds (distance) P-C4' energy: -50.921
flat angles C4'-P-C4' energy: -75.977
flat angles P-C4'-P energy: -51.876
tors. eta vs tors. theta energy: -75.148
Dist. restrs. and SS energy: 3.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -1075.272074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.272074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.516724 (E_RNA)
where:
Base-Base interactions energy: -761.903
where: short stacking energy: -311.744
Base-Backbone interact. energy: -1.190
local terms energy: -315.423680
where:
bonds (distance) C4'-P energy: -52.885
bonds (distance) P-C4' energy: -55.608
flat angles C4'-P-C4' energy: -72.660
flat angles P-C4'-P energy: -46.129
tors. eta vs tors. theta energy: -88.142
Dist. restrs. and SS energy: 3.245 (S_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: 420
Temperature: 1.350000
Total energy: -1046.858843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.858843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.465147 (E_RNA)
where:
Base-Base interactions energy: -744.864
where: short stacking energy: -295.364
Base-Backbone interact. energy: -2.527
local terms energy: -300.074368
where:
bonds (distance) C4'-P energy: -52.687
bonds (distance) P-C4' energy: -56.812
flat angles C4'-P-C4' energy: -66.195
flat angles P-C4'-P energy: -36.361
tors. eta vs tors. theta energy: -88.019
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: 1, replica: 3
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1327.689269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.689269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.750549 (E_RNA)
where:
Base-Base interactions energy: -946.233
where: short stacking energy: -378.941
Base-Backbone interact. energy: -1.070
local terms energy: -383.447280
where:
bonds (distance) C4'-P energy: -68.543
bonds (distance) P-C4' energy: -69.740
flat angles C4'-P-C4' energy: -82.248
flat angles P-C4'-P energy: -53.076
tors. eta vs tors. theta energy: -109.840
Dist. restrs. and SS energy: 3.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1263.901432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.901432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.851257 (E_RNA)
where:
Base-Base interactions energy: -887.639
where: short stacking energy: -366.888
Base-Backbone interact. energy: -1.038
local terms energy: -377.174357
where:
bonds (distance) C4'-P energy: -65.555
bonds (distance) P-C4' energy: -69.395
flat angles C4'-P-C4' energy: -78.302
flat angles P-C4'-P energy: -57.304
tors. eta vs tors. theta energy: -106.619
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1284.769524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.769524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.015914 (E_RNA)
where:
Base-Base interactions energy: -935.251
where: short stacking energy: -383.306
Base-Backbone interact. energy: -4.067
local terms energy: -346.697291
where:
bonds (distance) C4'-P energy: -64.008
bonds (distance) P-C4' energy: -65.382
flat angles C4'-P-C4' energy: -71.758
flat angles P-C4'-P energy: -40.648
tors. eta vs tors. theta energy: -104.901
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: 4, replica: 6
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1202.491876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.491876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.844813 (E_RNA)
where:
Base-Base interactions energy: -848.518
where: short stacking energy: -338.288
Base-Backbone interact. energy: -0.670
local terms energy: -355.089229
where:
bonds (distance) C4'-P energy: -72.393
bonds (distance) P-C4' energy: -67.730
flat angles C4'-P-C4' energy: -70.987
flat angles P-C4'-P energy: -49.650
tors. eta vs tors. theta energy: -94.328
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1177.677048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.677048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.269955 (E_RNA)
where:
Base-Base interactions energy: -851.304
where: short stacking energy: -340.602
Base-Backbone interact. energy: -0.309
local terms energy: -327.656878
where:
bonds (distance) C4'-P energy: -66.249
bonds (distance) P-C4' energy: -52.046
flat angles C4'-P-C4' energy: -71.139
flat angles P-C4'-P energy: -40.701
tors. eta vs tors. theta energy: -97.521
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -1120.268977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.268977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.050782 (E_RNA)
where:
Base-Base interactions energy: -781.878
where: short stacking energy: -291.005
Base-Backbone interact. energy: -0.347
local terms energy: -339.825967
where:
bonds (distance) C4'-P energy: -56.748
bonds (distance) P-C4' energy: -62.247
flat angles C4'-P-C4' energy: -77.477
flat angles P-C4'-P energy: -58.677
tors. eta vs tors. theta energy: -84.677
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -1111.788972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.788972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.620555 (E_RNA)
where:
Base-Base interactions energy: -790.858
where: short stacking energy: -311.822
Base-Backbone interact. energy: -0.473
local terms energy: -324.289393
where:
bonds (distance) C4'-P energy: -61.315
bonds (distance) P-C4' energy: -63.315
flat angles C4'-P-C4' energy: -74.663
flat angles P-C4'-P energy: -41.123
tors. eta vs tors. theta energy: -83.874
Dist. restrs. and SS energy: 3.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -1094.704624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.704624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.176058 (E_RNA)
where:
Base-Base interactions energy: -789.908
where: short stacking energy: -322.003
Base-Backbone interact. energy: 1.302
local terms energy: -308.570042
where:
bonds (distance) C4'-P energy: -49.002
bonds (distance) P-C4' energy: -56.166
flat angles C4'-P-C4' energy: -68.464
flat angles P-C4'-P energy: -40.181
tors. eta vs tors. theta energy: -94.757
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -1013.320980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.320980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.207450 (E_RNA)
where:
Base-Base interactions energy: -720.118
where: short stacking energy: -282.040
Base-Backbone interact. energy: 0.887
local terms energy: -296.975866
where:
bonds (distance) C4'-P energy: -65.789
bonds (distance) P-C4' energy: -60.088
flat angles C4'-P-C4' energy: -60.898
flat angles P-C4'-P energy: -43.370
tors. eta vs tors. theta energy: -66.831
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -1036.084073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.084073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.489330 (E_RNA)
where:
Base-Base interactions energy: -752.614
where: short stacking energy: -307.651
Base-Backbone interact. energy: 3.382
local terms energy: -290.256576
where:
bonds (distance) C4'-P energy: -46.457
bonds (distance) P-C4' energy: -44.723
flat angles C4'-P-C4' energy: -69.904
flat angles P-C4'-P energy: -38.077
tors. eta vs tors. theta energy: -91.096
Dist. restrs. and SS energy: 3.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1337.620765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.620765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.969601 (E_RNA)
where:
Base-Base interactions energy: -959.812
where: short stacking energy: -381.679
Base-Backbone interact. energy: -0.355
local terms energy: -378.802332
where:
bonds (distance) C4'-P energy: -61.276
bonds (distance) P-C4' energy: -66.874
flat angles C4'-P-C4' energy: -83.597
flat angles P-C4'-P energy: -59.193
tors. eta vs tors. theta energy: -107.862
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: 2, replica: 9
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1244.543506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.543506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.401890 (E_RNA)
where:
Base-Base interactions energy: -859.864
where: short stacking energy: -361.446
Base-Backbone interact. energy: 2.187
local terms energy: -387.725143
where:
bonds (distance) C4'-P energy: -65.525
bonds (distance) P-C4' energy: -79.391
flat angles C4'-P-C4' energy: -72.326
flat angles P-C4'-P energy: -60.844
tors. eta vs tors. theta energy: -109.640
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1280.921597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.921597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.053215 (E_RNA)
where:
Base-Base interactions energy: -905.041
where: short stacking energy: -367.806
Base-Backbone interact. energy: -0.677
local terms energy: -377.335582
where:
bonds (distance) C4'-P energy: -66.119
bonds (distance) P-C4' energy: -69.473
flat angles C4'-P-C4' energy: -74.229
flat angles P-C4'-P energy: -55.761
tors. eta vs tors. theta energy: -111.753
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: 4, replica: 6
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1172.827964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.827964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.321536 (E_RNA)
where:
Base-Base interactions energy: -833.910
where: short stacking energy: -330.650
Base-Backbone interact. energy: 5.056
local terms energy: -347.953867
where:
bonds (distance) C4'-P energy: -59.792
bonds (distance) P-C4' energy: -69.213
flat angles C4'-P-C4' energy: -77.759
flat angles P-C4'-P energy: -51.605
tors. eta vs tors. theta energy: -89.584
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -1165.609575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.609575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.683667 (E_RNA)
where:
Base-Base interactions energy: -817.951
where: short stacking energy: -338.076
Base-Backbone interact. energy: -1.474
local terms energy: -348.258557
where:
bonds (distance) C4'-P energy: -56.007
bonds (distance) P-C4' energy: -60.644
flat angles C4'-P-C4' energy: -74.622
flat angles P-C4'-P energy: -53.651
tors. eta vs tors. theta energy: -103.335
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -1129.365941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.365941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.101836 (E_RNA)
where:
Base-Base interactions energy: -807.140
where: short stacking energy: -328.170
Base-Backbone interact. energy: 0.137
local terms energy: -328.397729
where:
bonds (distance) C4'-P energy: -44.372
bonds (distance) P-C4' energy: -72.151
flat angles C4'-P-C4' energy: -74.118
flat angles P-C4'-P energy: -45.975
tors. eta vs tors. theta energy: -91.782
Dist. restrs. and SS energy: 5.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -1145.443322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.443322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.410769 (E_RNA)
where:
Base-Base interactions energy: -804.127
where: short stacking energy: -324.351
Base-Backbone interact. energy: 0.519
local terms energy: -344.802918
where:
bonds (distance) C4'-P energy: -64.535
bonds (distance) P-C4' energy: -54.617
flat angles C4'-P-C4' energy: -74.203
flat angles P-C4'-P energy: -48.238
tors. eta vs tors. theta energy: -103.210
Dist. restrs. and SS energy: 2.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -1134.569408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.569408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.038667 (E_RNA)
where:
Base-Base interactions energy: -821.973
where: short stacking energy: -340.594
Base-Backbone interact. energy: -0.342
local terms energy: -315.552574
where:
bonds (distance) C4'-P energy: -57.753
bonds (distance) P-C4' energy: -49.788
flat angles C4'-P-C4' energy: -69.746
flat angles P-C4'-P energy: -43.102
tors. eta vs tors. theta energy: -95.163
Dist. restrs. and SS energy: 2.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -1049.976736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.976736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.681796 (E_RNA)
where:
Base-Base interactions energy: -745.563
where: short stacking energy: -307.306
Base-Backbone interact. energy: -0.834
local terms energy: -309.284971
where:
bonds (distance) C4'-P energy: -52.423
bonds (distance) P-C4' energy: -68.199
flat angles C4'-P-C4' energy: -71.728
flat angles P-C4'-P energy: -35.501
tors. eta vs tors. theta energy: -81.434
Dist. restrs. and SS energy: 5.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -973.701333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.701333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.433398 (E_RNA)
where:
Base-Base interactions energy: -692.315
where: short stacking energy: -262.927
Base-Backbone interact. energy: 1.896
local terms energy: -286.013514
where:
bonds (distance) C4'-P energy: -45.835
bonds (distance) P-C4' energy: -60.712
flat angles C4'-P-C4' energy: -67.724
flat angles P-C4'-P energy: -45.291
tors. eta vs tors. theta energy: -66.451
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1323.385330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.385330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.824487 (E_RNA)
where:
Base-Base interactions energy: -944.052
where: short stacking energy: -385.004
Base-Backbone interact. energy: -3.245
local terms energy: -377.527809
where:
bonds (distance) C4'-P energy: -63.292
bonds (distance) P-C4' energy: -75.111
flat angles C4'-P-C4' energy: -76.705
flat angles P-C4'-P energy: -53.361
tors. eta vs tors. theta energy: -109.060
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: 2, replica: 1
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1305.110085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.110085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.788012 (E_RNA)
where:
Base-Base interactions energy: -931.369
where: short stacking energy: -376.500
Base-Backbone interact. energy: 0.428
local terms energy: -375.847150
where:
bonds (distance) C4'-P energy: -60.907
bonds (distance) P-C4' energy: -74.802
flat angles C4'-P-C4' energy: -76.466
flat angles P-C4'-P energy: -53.638
tors. eta vs tors. theta energy: -110.035
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1216.488479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.488479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.777989 (E_RNA)
where:
Base-Base interactions energy: -867.127
where: short stacking energy: -365.309
Base-Backbone interact. energy: -0.788
local terms energy: -350.862541
where:
bonds (distance) C4'-P energy: -64.506
bonds (distance) P-C4' energy: -63.035
flat angles C4'-P-C4' energy: -72.201
flat angles P-C4'-P energy: -51.024
tors. eta vs tors. theta energy: -100.096
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1186.824610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.824610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.428862 (E_RNA)
where:
Base-Base interactions energy: -847.591
where: short stacking energy: -350.550
Base-Backbone interact. energy: 1.676
local terms energy: -343.514052
where:
bonds (distance) C4'-P energy: -58.003
bonds (distance) P-C4' energy: -68.066
flat angles C4'-P-C4' energy: -77.086
flat angles P-C4'-P energy: -45.269
tors. eta vs tors. theta energy: -95.090
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: 5, replica: 6
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -1199.837094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.837094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.557588 (E_RNA)
where:
Base-Base interactions energy: -839.940
where: short stacking energy: -335.146
Base-Backbone interact. energy: -2.023
local terms energy: -359.594647
where:
bonds (distance) C4'-P energy: -77.047
bonds (distance) P-C4' energy: -64.089
flat angles C4'-P-C4' energy: -76.109
flat angles P-C4'-P energy: -49.194
tors. eta vs tors. theta energy: -93.156
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -1147.676808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.676808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.930666 (E_RNA)
where:
Base-Base interactions energy: -811.348
where: short stacking energy: -329.831
Base-Backbone interact. energy: -0.378
local terms energy: -339.205406
where:
bonds (distance) C4'-P energy: -69.883
bonds (distance) P-C4' energy: -59.438
flat angles C4'-P-C4' energy: -70.298
flat angles P-C4'-P energy: -46.277
tors. eta vs tors. theta energy: -93.310
Dist. restrs. and SS energy: 3.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -1108.196218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.196218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.164321 (E_RNA)
where:
Base-Base interactions energy: -774.029
where: short stacking energy: -326.667
Base-Backbone interact. energy: -0.987
local terms energy: -334.147744
where:
bonds (distance) C4'-P energy: -57.705
bonds (distance) P-C4' energy: -62.578
flat angles C4'-P-C4' energy: -71.025
flat angles P-C4'-P energy: -57.388
tors. eta vs tors. theta energy: -85.452
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: 5
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -1115.303791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.303791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.458515 (E_RNA)
where:
Base-Base interactions energy: -799.605
where: short stacking energy: -327.517
Base-Backbone interact. energy: -0.306
local terms energy: -317.547419
where:
bonds (distance) C4'-P energy: -67.487
bonds (distance) P-C4' energy: -51.414
flat angles C4'-P-C4' energy: -67.244
flat angles P-C4'-P energy: -40.176
tors. eta vs tors. theta energy: -91.227
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -1058.544150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.544150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.365133 (E_RNA)
where:
Base-Base interactions energy: -766.311
where: short stacking energy: -299.992
Base-Backbone interact. energy: -0.558
local terms energy: -294.495804
where:
bonds (distance) C4'-P energy: -55.785
bonds (distance) P-C4' energy: -46.386
flat angles C4'-P-C4' energy: -66.451
flat angles P-C4'-P energy: -44.630
tors. eta vs tors. theta energy: -81.244
Dist. restrs. and SS energy: 2.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -963.409800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.409800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.534396 (E_RNA)
where:
Base-Base interactions energy: -704.012
where: short stacking energy: -265.635
Base-Backbone interact. energy: -1.087
local terms energy: -268.435302
where:
bonds (distance) C4'-P energy: -56.512
bonds (distance) P-C4' energy: -56.663
flat angles C4'-P-C4' energy: -55.297
flat angles P-C4'-P energy: -30.860
tors. eta vs tors. theta energy: -69.102
Dist. restrs. and SS energy: 10.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1336.329790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.329790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.468431 (E_RNA)
where:
Base-Base interactions energy: -947.658
where: short stacking energy: -386.031
Base-Backbone interact. energy: -1.473
local terms energy: -389.337286
where:
bonds (distance) C4'-P energy: -73.023
bonds (distance) P-C4' energy: -67.077
flat angles C4'-P-C4' energy: -76.956
flat angles P-C4'-P energy: -60.299
tors. eta vs tors. theta energy: -111.982
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: 2, replica: 3
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1308.304786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.304786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.651858 (E_RNA)
where:
Base-Base interactions energy: -943.792
where: short stacking energy: -371.520
Base-Backbone interact. energy: -2.196
local terms energy: -364.663775
where:
bonds (distance) C4'-P energy: -66.568
bonds (distance) P-C4' energy: -70.905
flat angles C4'-P-C4' energy: -76.779
flat angles P-C4'-P energy: -45.053
tors. eta vs tors. theta energy: -105.359
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1215.925602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.925602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.698108 (E_RNA)
where:
Base-Base interactions energy: -862.854
where: short stacking energy: -369.630
Base-Backbone interact. energy: 0.059
local terms energy: -354.903409
where:
bonds (distance) C4'-P energy: -54.496
bonds (distance) P-C4' energy: -63.815
flat angles C4'-P-C4' energy: -77.033
flat angles P-C4'-P energy: -51.539
tors. eta vs tors. theta energy: -108.020
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: 4, replica: 9
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1197.857685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.857685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.557893 (E_RNA)
where:
Base-Base interactions energy: -849.250
where: short stacking energy: -351.334
Base-Backbone interact. energy: -1.822
local terms energy: -348.486166
where:
bonds (distance) C4'-P energy: -55.853
bonds (distance) P-C4' energy: -64.315
flat angles C4'-P-C4' energy: -80.798
flat angles P-C4'-P energy: -50.291
tors. eta vs tors. theta energy: -97.229
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: 5, replica: 2
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1182.086617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.086617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.872673 (E_RNA)
where:
Base-Base interactions energy: -843.328
where: short stacking energy: -336.746
Base-Backbone interact. energy: -0.986
local terms energy: -340.557872
where:
bonds (distance) C4'-P energy: -60.090
bonds (distance) P-C4' energy: -58.502
flat angles C4'-P-C4' energy: -73.519
flat angles P-C4'-P energy: -46.585
tors. eta vs tors. theta energy: -101.861
Dist. restrs. and SS energy: 2.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -1156.170899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.170899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.859393 (E_RNA)
where:
Base-Base interactions energy: -839.995
where: short stacking energy: -339.238
Base-Backbone interact. energy: -1.580
local terms energy: -316.429757
where:
bonds (distance) C4'-P energy: -55.398
bonds (distance) P-C4' energy: -50.087
flat angles C4'-P-C4' energy: -66.143
flat angles P-C4'-P energy: -46.241
tors. eta vs tors. theta energy: -98.560
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -1120.713312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.713312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.782050 (E_RNA)
where:
Base-Base interactions energy: -798.236
where: short stacking energy: -311.151
Base-Backbone interact. energy: 1.090
local terms energy: -325.635840
where:
bonds (distance) C4'-P energy: -52.910
bonds (distance) P-C4' energy: -67.933
flat angles C4'-P-C4' energy: -69.703
flat angles P-C4'-P energy: -46.596
tors. eta vs tors. theta energy: -88.493
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: 8, replica: 7
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -1079.816164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.816164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.800271 (E_RNA)
where:
Base-Base interactions energy: -758.115
where: short stacking energy: -319.168
Base-Backbone interact. energy: 0.179
local terms energy: -325.964967
where:
bonds (distance) C4'-P energy: -48.787
bonds (distance) P-C4' energy: -62.942
flat angles C4'-P-C4' energy: -71.259
flat angles P-C4'-P energy: -48.157
tors. eta vs tors. theta energy: -94.819
Dist. restrs. and SS energy: 3.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -1047.106665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.106665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.611397 (E_RNA)
where:
Base-Base interactions energy: -751.995
where: short stacking energy: -299.010
Base-Backbone interact. energy: 2.858
local terms energy: -300.474053
where:
bonds (distance) C4'-P energy: -60.553
bonds (distance) P-C4' energy: -57.271
flat angles C4'-P-C4' energy: -62.855
flat angles P-C4'-P energy: -37.789
tors. eta vs tors. theta energy: -82.006
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: 10, replica: 10
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -965.784548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.784548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.466851 (E_RNA)
where:
Base-Base interactions energy: -703.430
where: short stacking energy: -266.845
Base-Backbone interact. energy: -0.435
local terms energy: -274.602036
where:
bonds (distance) C4'-P energy: -59.293
bonds (distance) P-C4' energy: -52.539
flat angles C4'-P-C4' energy: -55.866
flat angles P-C4'-P energy: -39.588
tors. eta vs tors. theta energy: -67.316
Dist. restrs. and SS energy: 12.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1315.838549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.838549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.650905 (E_RNA)
where:
Base-Base interactions energy: -937.733
where: short stacking energy: -390.283
Base-Backbone interact. energy: -1.671
local terms energy: -378.246585
where:
bonds (distance) C4'-P energy: -69.512
bonds (distance) P-C4' energy: -66.534
flat angles C4'-P-C4' energy: -75.796
flat angles P-C4'-P energy: -55.883
tors. eta vs tors. theta energy: -110.522
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1312.377510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.377510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.980300 (E_RNA)
where:
Base-Base interactions energy: -956.478
where: short stacking energy: -384.197
Base-Backbone interact. energy: -2.406
local terms energy: -356.096226
where:
bonds (distance) C4'-P energy: -57.950
bonds (distance) P-C4' energy: -68.092
flat angles C4'-P-C4' energy: -72.450
flat angles P-C4'-P energy: -45.095
tors. eta vs tors. theta energy: -112.508
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1248.511355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.511355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.554039 (E_RNA)
where:
Base-Base interactions energy: -879.980
where: short stacking energy: -378.412
Base-Backbone interact. energy: -0.738
local terms energy: -369.836092
where:
bonds (distance) C4'-P energy: -50.802
bonds (distance) P-C4' energy: -70.852
flat angles C4'-P-C4' energy: -81.707
flat angles P-C4'-P energy: -53.400
tors. eta vs tors. theta energy: -113.075
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: 4, replica: 2
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1201.742138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.742138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.595508 (E_RNA)
where:
Base-Base interactions energy: -860.056
where: short stacking energy: -352.400
Base-Backbone interact. energy: -1.633
local terms energy: -341.905943
where:
bonds (distance) C4'-P energy: -53.502
bonds (distance) P-C4' energy: -64.793
flat angles C4'-P-C4' energy: -73.892
flat angles P-C4'-P energy: -50.148
tors. eta vs tors. theta energy: -99.571
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: 5, replica: 9
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1208.925811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.925811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.623721 (E_RNA)
where:
Base-Base interactions energy: -840.071
where: short stacking energy: -342.116
Base-Backbone interact. energy: -3.479
local terms energy: -367.073061
where:
bonds (distance) C4'-P energy: -62.787
bonds (distance) P-C4' energy: -70.966
flat angles C4'-P-C4' energy: -76.310
flat angles P-C4'-P energy: -52.860
tors. eta vs tors. theta energy: -104.149
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -1152.783601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.783601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.305791 (E_RNA)
where:
Base-Base interactions energy: -815.030
where: short stacking energy: -344.625
Base-Backbone interact. energy: -0.490
local terms energy: -339.785421
where:
bonds (distance) C4'-P energy: -67.302
bonds (distance) P-C4' energy: -58.661
flat angles C4'-P-C4' energy: -64.583
flat angles P-C4'-P energy: -52.683
tors. eta vs tors. theta energy: -96.557
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -1162.328324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.328324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.813474 (E_RNA)
where:
Base-Base interactions energy: -819.395
where: short stacking energy: -325.880
Base-Backbone interact. energy: -1.366
local terms energy: -343.052417
where:
bonds (distance) C4'-P energy: -64.291
bonds (distance) P-C4' energy: -61.949
flat angles C4'-P-C4' energy: -73.732
flat angles P-C4'-P energy: -42.255
tors. eta vs tors. theta energy: -100.826
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -1067.589596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.589596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.179349 (E_RNA)
where:
Base-Base interactions energy: -760.181
where: short stacking energy: -306.277
Base-Backbone interact. energy: -1.347
local terms energy: -309.651139
where:
bonds (distance) C4'-P energy: -58.038
bonds (distance) P-C4' energy: -53.706
flat angles C4'-P-C4' energy: -71.498
flat angles P-C4'-P energy: -42.237
tors. eta vs tors. theta energy: -84.173
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -1038.406176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.406176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.120685 (E_RNA)
where:
Base-Base interactions energy: -759.232
where: short stacking energy: -303.415
Base-Backbone interact. energy: -2.470
local terms energy: -279.418895
where:
bonds (distance) C4'-P energy: -49.233
bonds (distance) P-C4' energy: -51.083
flat angles C4'-P-C4' energy: -56.158
flat angles P-C4'-P energy: -41.080
tors. eta vs tors. theta energy: -81.865
Dist. restrs. and SS energy: 2.715 (S_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: 425
Temperature: 1.350000
Total energy: -1003.009712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.009712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.079851 (E_RNA)
where:
Base-Base interactions energy: -717.746
where: short stacking energy: -286.527
Base-Backbone interact. energy: 8.510
local terms energy: -298.844252
where:
bonds (distance) C4'-P energy: -54.943
bonds (distance) P-C4' energy: -68.494
flat angles C4'-P-C4' energy: -65.811
flat angles P-C4'-P energy: -35.053
tors. eta vs tors. theta energy: -74.544
Dist. restrs. and SS energy: 5.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1332.385290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.385290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.042559 (E_RNA)
where:
Base-Base interactions energy: -954.729
where: short stacking energy: -373.922
Base-Backbone interact. energy: -0.207
local terms energy: -379.107452
where:
bonds (distance) C4'-P energy: -73.062
bonds (distance) P-C4' energy: -68.503
flat angles C4'-P-C4' energy: -78.057
flat angles P-C4'-P energy: -58.380
tors. eta vs tors. theta energy: -101.105
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1298.973534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.973534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.277568 (E_RNA)
where:
Base-Base interactions energy: -919.928
where: short stacking energy: -383.990
Base-Backbone interact. energy: -1.421
local terms energy: -381.928038
where:
bonds (distance) C4'-P energy: -72.381
bonds (distance) P-C4' energy: -67.298
flat angles C4'-P-C4' energy: -76.763
flat angles P-C4'-P energy: -50.266
tors. eta vs tors. theta energy: -115.219
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1213.931629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.931629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.706598 (E_RNA)
where:
Base-Base interactions energy: -860.867
where: short stacking energy: -353.718
Base-Backbone interact. energy: 0.282
local terms energy: -355.121952
where:
bonds (distance) C4'-P energy: -52.674
bonds (distance) P-C4' energy: -67.666
flat angles C4'-P-C4' energy: -81.622
flat angles P-C4'-P energy: -52.065
tors. eta vs tors. theta energy: -101.096
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: 4, replica: 4
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -1210.861780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.861780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.920001 (E_RNA)
where:
Base-Base interactions energy: -861.169
where: short stacking energy: -358.070
Base-Backbone interact. energy: -1.923
local terms energy: -351.842214
where:
bonds (distance) C4'-P energy: -63.103
bonds (distance) P-C4' energy: -57.508
flat angles C4'-P-C4' energy: -74.459
flat angles P-C4'-P energy: -51.625
tors. eta vs tors. theta energy: -105.147
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1182.076302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.076302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.011982 (E_RNA)
where:
Base-Base interactions energy: -833.505
where: short stacking energy: -333.748
Base-Backbone interact. energy: -1.101
local terms energy: -349.597071
where:
bonds (distance) C4'-P energy: -66.544
bonds (distance) P-C4' energy: -65.187
flat angles C4'-P-C4' energy: -70.460
flat angles P-C4'-P energy: -43.468
tors. eta vs tors. theta energy: -103.938
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -1125.589102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.589102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.309164 (E_RNA)
where:
Base-Base interactions energy: -799.027
where: short stacking energy: -301.626
Base-Backbone interact. energy: -0.920
local terms energy: -327.407664
where:
bonds (distance) C4'-P energy: -65.815
bonds (distance) P-C4' energy: -69.063
flat angles C4'-P-C4' energy: -63.157
flat angles P-C4'-P energy: -51.414
tors. eta vs tors. theta energy: -77.958
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -1110.048655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.048655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.211003 (E_RNA)
where:
Base-Base interactions energy: -800.612
where: short stacking energy: -327.198
Base-Backbone interact. energy: -1.051
local terms energy: -312.547772
where:
bonds (distance) C4'-P energy: -43.206
bonds (distance) P-C4' energy: -48.719
flat angles C4'-P-C4' energy: -74.102
flat angles P-C4'-P energy: -47.121
tors. eta vs tors. theta energy: -99.400
Dist. restrs. and SS energy: 4.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -1111.212690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.212690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.930739 (E_RNA)
where:
Base-Base interactions energy: -824.321
where: short stacking energy: -328.189
Base-Backbone interact. energy: -0.573
local terms energy: -289.037495
where:
bonds (distance) C4'-P energy: -46.610
bonds (distance) P-C4' energy: -52.648
flat angles C4'-P-C4' energy: -59.779
flat angles P-C4'-P energy: -37.643
tors. eta vs tors. theta energy: -92.358
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -1040.333195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.333195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.356372 (E_RNA)
where:
Base-Base interactions energy: -762.998
where: short stacking energy: -310.018
Base-Backbone interact. energy: 9.594
local terms energy: -288.952396
where:
bonds (distance) C4'-P energy: -49.079
bonds (distance) P-C4' energy: -58.963
flat angles C4'-P-C4' energy: -60.207
flat angles P-C4'-P energy: -34.984
tors. eta vs tors. theta energy: -85.719
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: 8
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -1016.658152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.658152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.944321 (E_RNA)
where:
Base-Base interactions energy: -732.687
where: short stacking energy: -283.691
Base-Backbone interact. energy: -0.708
local terms energy: -286.549501
where:
bonds (distance) C4'-P energy: -50.066
bonds (distance) P-C4' energy: -55.158
flat angles C4'-P-C4' energy: -58.248
flat angles P-C4'-P energy: -41.689
tors. eta vs tors. theta energy: -81.389
Dist. restrs. and SS energy: 3.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1321.956734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.956734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.268987 (E_RNA)
where:
Base-Base interactions energy: -944.009
where: short stacking energy: -360.662
Base-Backbone interact. energy: -0.873
local terms energy: -378.386992
where:
bonds (distance) C4'-P energy: -66.026
bonds (distance) P-C4' energy: -72.561
flat angles C4'-P-C4' energy: -76.618
flat angles P-C4'-P energy: -56.915
tors. eta vs tors. theta energy: -106.267
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1310.481367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.481367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.148964 (E_RNA)
where:
Base-Base interactions energy: -938.515
where: short stacking energy: -381.089
Base-Backbone interact. energy: 1.014
local terms energy: -375.647705
where:
bonds (distance) C4'-P energy: -72.834
bonds (distance) P-C4' energy: -65.050
flat angles C4'-P-C4' energy: -77.449
flat angles P-C4'-P energy: -47.130
tors. eta vs tors. theta energy: -113.186
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1226.957420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.957420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.272105 (E_RNA)
where:
Base-Base interactions energy: -867.802
where: short stacking energy: -371.576
Base-Backbone interact. energy: -1.043
local terms energy: -359.426627
where:
bonds (distance) C4'-P energy: -60.266
bonds (distance) P-C4' energy: -59.358
flat angles C4'-P-C4' energy: -71.458
flat angles P-C4'-P energy: -55.008
tors. eta vs tors. theta energy: -113.336
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: 4, replica: 4
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1224.555470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.555470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.767702 (E_RNA)
where:
Base-Base interactions energy: -881.055
where: short stacking energy: -372.717
Base-Backbone interact. energy: -0.901
local terms energy: -344.812122
where:
bonds (distance) C4'-P energy: -56.581
bonds (distance) P-C4' energy: -47.509
flat angles C4'-P-C4' energy: -76.112
flat angles P-C4'-P energy: -53.137
tors. eta vs tors. theta energy: -111.473
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -1181.390131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.390131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.232998 (E_RNA)
where:
Base-Base interactions energy: -823.883
where: short stacking energy: -336.436
Base-Backbone interact. energy: -1.182
local terms energy: -359.167743
where:
bonds (distance) C4'-P energy: -66.322
bonds (distance) P-C4' energy: -63.842
flat angles C4'-P-C4' energy: -74.881
flat angles P-C4'-P energy: -52.505
tors. eta vs tors. theta energy: -101.618
Dist. restrs. and SS energy: 2.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -1155.104818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.104818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.210190 (E_RNA)
where:
Base-Base interactions energy: -810.449
where: short stacking energy: -325.760
Base-Backbone interact. energy: -2.446
local terms energy: -344.577994
where:
bonds (distance) C4'-P energy: -65.649
bonds (distance) P-C4' energy: -59.380
flat angles C4'-P-C4' energy: -72.070
flat angles P-C4'-P energy: -57.476
tors. eta vs tors. theta energy: -90.003
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -1105.126108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.126108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.546401 (E_RNA)
where:
Base-Base interactions energy: -782.260
where: short stacking energy: -312.701
Base-Backbone interact. energy: -1.059
local terms energy: -323.227425
where:
bonds (distance) C4'-P energy: -46.989
bonds (distance) P-C4' energy: -59.923
flat angles C4'-P-C4' energy: -72.241
flat angles P-C4'-P energy: -49.616
tors. eta vs tors. theta energy: -94.459
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: 8, replica: 6
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -1091.777417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.777417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.050199 (E_RNA)
where:
Base-Base interactions energy: -761.554
where: short stacking energy: -307.624
Base-Backbone interact. energy: 0.247
local terms energy: -333.827682
where:
bonds (distance) C4'-P energy: -68.433
bonds (distance) P-C4' energy: -56.422
flat angles C4'-P-C4' energy: -71.751
flat angles P-C4'-P energy: -44.660
tors. eta vs tors. theta energy: -92.562
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -1035.076505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.076505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.762078 (E_RNA)
where:
Base-Base interactions energy: -750.551
where: short stacking energy: -285.902
Base-Backbone interact. energy: 1.443
local terms energy: -288.653995
where:
bonds (distance) C4'-P energy: -56.413
bonds (distance) P-C4' energy: -56.100
flat angles C4'-P-C4' energy: -57.530
flat angles P-C4'-P energy: -43.415
tors. eta vs tors. theta energy: -75.196
Dist. restrs. and SS energy: 2.686 (S_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: 427
Temperature: 1.350000
Total energy: -1007.945592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.945592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.301736 (E_RNA)
where:
Base-Base interactions energy: -725.818
where: short stacking energy: -286.814
Base-Backbone interact. energy: -0.544
local terms energy: -287.939856
where:
bonds (distance) C4'-P energy: -64.323
bonds (distance) P-C4' energy: -48.673
flat angles C4'-P-C4' energy: -66.159
flat angles P-C4'-P energy: -32.290
tors. eta vs tors. theta energy: -76.495
Dist. restrs. and SS energy: 6.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1331.537698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.537698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.588617 (E_RNA)
where:
Base-Base interactions energy: -949.331
where: short stacking energy: -389.536
Base-Backbone interact. energy: -1.668
local terms energy: -383.589843
where:
bonds (distance) C4'-P energy: -58.769
bonds (distance) P-C4' energy: -72.161
flat angles C4'-P-C4' energy: -78.887
flat angles P-C4'-P energy: -63.539
tors. eta vs tors. theta energy: -110.234
Dist. restrs. and SS energy: 3.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1294.272017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.272017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.576412 (E_RNA)
where:
Base-Base interactions energy: -922.411
where: short stacking energy: -377.877
Base-Backbone interact. energy: 1.160
local terms energy: -374.325778
where:
bonds (distance) C4'-P energy: -62.115
bonds (distance) P-C4' energy: -64.162
flat angles C4'-P-C4' energy: -74.482
flat angles P-C4'-P energy: -60.014
tors. eta vs tors. theta energy: -113.553
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1236.213488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.213488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.423459 (E_RNA)
where:
Base-Base interactions energy: -891.447
where: short stacking energy: -361.543
Base-Backbone interact. energy: -1.010
local terms energy: -345.965738
where:
bonds (distance) C4'-P energy: -65.998
bonds (distance) P-C4' energy: -61.043
flat angles C4'-P-C4' energy: -74.884
flat angles P-C4'-P energy: -44.334
tors. eta vs tors. theta energy: -99.706
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1200.243795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.243795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.013044 (E_RNA)
where:
Base-Base interactions energy: -854.742
where: short stacking energy: -353.946
Base-Backbone interact. energy: -2.048
local terms energy: -345.222797
where:
bonds (distance) C4'-P energy: -60.618
bonds (distance) P-C4' energy: -64.083
flat angles C4'-P-C4' energy: -74.679
flat angles P-C4'-P energy: -43.019
tors. eta vs tors. theta energy: -102.825
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1195.123494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.123494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.667290 (E_RNA)
where:
Base-Base interactions energy: -862.704
where: short stacking energy: -358.979
Base-Backbone interact. energy: -0.491
local terms energy: -333.472415
where:
bonds (distance) C4'-P energy: -52.398
bonds (distance) P-C4' energy: -59.520
flat angles C4'-P-C4' energy: -72.485
flat angles P-C4'-P energy: -48.194
tors. eta vs tors. theta energy: -100.875
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -1165.913939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.913939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.553552 (E_RNA)
where:
Base-Base interactions energy: -831.969
where: short stacking energy: -335.837
Base-Backbone interact. energy: 2.856
local terms energy: -338.440546
where:
bonds (distance) C4'-P energy: -68.790
bonds (distance) P-C4' energy: -59.258
flat angles C4'-P-C4' energy: -74.533
flat angles P-C4'-P energy: -45.531
tors. eta vs tors. theta energy: -90.329
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: 7, replica: 7
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -1143.156880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.156880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.939786 (E_RNA)
where:
Base-Base interactions energy: -807.589
where: short stacking energy: -331.154
Base-Backbone interact. energy: -1.451
local terms energy: -335.899971
where:
bonds (distance) C4'-P energy: -56.737
bonds (distance) P-C4' energy: -62.429
flat angles C4'-P-C4' energy: -68.272
flat angles P-C4'-P energy: -50.089
tors. eta vs tors. theta energy: -98.373
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -1079.282442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.282442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.048234 (E_RNA)
where:
Base-Base interactions energy: -769.322
where: short stacking energy: -299.457
Base-Backbone interact. energy: -1.392
local terms energy: -316.334022
where:
bonds (distance) C4'-P energy: -54.395
bonds (distance) P-C4' energy: -62.210
flat angles C4'-P-C4' energy: -61.398
flat angles P-C4'-P energy: -46.436
tors. eta vs tors. theta energy: -91.895
Dist. restrs. and SS energy: 7.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -1041.313859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.313859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.458886 (E_RNA)
where:
Base-Base interactions energy: -749.100
where: short stacking energy: -296.956
Base-Backbone interact. energy: 2.207
local terms energy: -298.566619
where:
bonds (distance) C4'-P energy: -56.838
bonds (distance) P-C4' energy: -54.992
flat angles C4'-P-C4' energy: -60.686
flat angles P-C4'-P energy: -42.245
tors. eta vs tors. theta energy: -83.805
Dist. restrs. and SS energy: 4.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -994.793118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.793118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.979719 (E_RNA)
where:
Base-Base interactions energy: -727.895
where: short stacking energy: -285.357
Base-Backbone interact. energy: 3.555
local terms energy: -278.639825
where:
bonds (distance) C4'-P energy: -39.959
bonds (distance) P-C4' energy: -43.902
flat angles C4'-P-C4' energy: -68.292
flat angles P-C4'-P energy: -47.453
tors. eta vs tors. theta energy: -79.034
Dist. restrs. and SS energy: 8.187 (S_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: 429
Temperature: 0.900000
Total energy: -1330.961176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.961176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.747756 (E_RNA)
where:
Base-Base interactions energy: -956.036
where: short stacking energy: -388.275
Base-Backbone interact. energy: -2.378
local terms energy: -374.333814
where:
bonds (distance) C4'-P energy: -61.810
bonds (distance) P-C4' energy: -67.912
flat angles C4'-P-C4' energy: -79.325
flat angles P-C4'-P energy: -55.686
tors. eta vs tors. theta energy: -109.601
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1296.214272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.214272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.410039 (E_RNA)
where:
Base-Base interactions energy: -915.490
where: short stacking energy: -379.014
Base-Backbone interact. energy: 1.174
local terms energy: -383.094551
where:
bonds (distance) C4'-P energy: -65.575
bonds (distance) P-C4' energy: -68.412
flat angles C4'-P-C4' energy: -78.115
flat angles P-C4'-P energy: -58.561
tors. eta vs tors. theta energy: -112.432
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: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1252.543287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.543287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.537666 (E_RNA)
where:
Base-Base interactions energy: -876.735
where: short stacking energy: -383.173
Base-Backbone interact. energy: 0.552
local terms energy: -378.354405
where:
bonds (distance) C4'-P energy: -63.319
bonds (distance) P-C4' energy: -67.251
flat angles C4'-P-C4' energy: -81.103
flat angles P-C4'-P energy: -51.093
tors. eta vs tors. theta energy: -115.589
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1204.341381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.341381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.553307 (E_RNA)
where:
Base-Base interactions energy: -835.974
where: short stacking energy: -350.465
Base-Backbone interact. energy: -1.694
local terms energy: -368.885757
where:
bonds (distance) C4'-P energy: -67.586
bonds (distance) P-C4' energy: -70.196
flat angles C4'-P-C4' energy: -73.859
flat angles P-C4'-P energy: -51.559
tors. eta vs tors. theta energy: -105.686
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1165.718227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.718227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.602793 (E_RNA)
where:
Base-Base interactions energy: -808.502
where: short stacking energy: -329.481
Base-Backbone interact. energy: -1.094
local terms energy: -358.006991
where:
bonds (distance) C4'-P energy: -60.812
bonds (distance) P-C4' energy: -69.060
flat angles C4'-P-C4' energy: -76.180
flat angles P-C4'-P energy: -53.251
tors. eta vs tors. theta energy: -98.705
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: 6, replica: 7
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -1145.390134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.390134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.005942 (E_RNA)
where:
Base-Base interactions energy: -819.509
where: short stacking energy: -341.478
Base-Backbone interact. energy: -0.510
local terms energy: -326.987081
where:
bonds (distance) C4'-P energy: -44.646
bonds (distance) P-C4' energy: -64.097
flat angles C4'-P-C4' energy: -69.933
flat angles P-C4'-P energy: -57.846
tors. eta vs tors. theta energy: -90.465
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -1114.199018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.199018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.050232 (E_RNA)
where:
Base-Base interactions energy: -791.681
where: short stacking energy: -325.772
Base-Backbone interact. energy: -0.327
local terms energy: -328.265766
where:
bonds (distance) C4'-P energy: -56.386
bonds (distance) P-C4' energy: -54.106
flat angles C4'-P-C4' energy: -69.007
flat angles P-C4'-P energy: -46.717
tors. eta vs tors. theta energy: -102.049
Dist. restrs. and SS energy: 2.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.224 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -1072.061698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.061698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.220317 (E_RNA)
where:
Base-Base interactions energy: -775.270
where: short stacking energy: -300.142
Base-Backbone interact. energy: -1.467
local terms energy: -297.678651
where:
bonds (distance) C4'-P energy: -53.772
bonds (distance) P-C4' energy: -52.984
flat angles C4'-P-C4' energy: -64.573
flat angles P-C4'-P energy: -41.105
tors. eta vs tors. theta energy: -85.245
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -1071.629910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.629910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.989795 (E_RNA)
where:
Base-Base interactions energy: -762.224
where: short stacking energy: -302.501
Base-Backbone interact. energy: 0.801
local terms energy: -313.567158
where:
bonds (distance) C4'-P energy: -60.605
bonds (distance) P-C4' energy: -49.201
flat angles C4'-P-C4' energy: -70.754
flat angles P-C4'-P energy: -48.831
tors. eta vs tors. theta energy: -84.178
Dist. restrs. and SS energy: 3.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -993.491557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.491557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.791564 (E_RNA)
where:
Base-Base interactions energy: -712.013
where: short stacking energy: -283.340
Base-Backbone interact. energy: -0.147
local terms energy: -283.632012
where:
bonds (distance) C4'-P energy: -52.064
bonds (distance) P-C4' energy: -67.159
flat angles C4'-P-C4' energy: -54.464
flat angles P-C4'-P energy: -37.731
tors. eta vs tors. theta energy: -72.215
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: 1
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1325.387068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.547034 (E_RNA)
where:
Base-Base interactions energy: -929.313
where: short stacking energy: -379.891
Base-Backbone interact. energy: -2.318
local terms energy: -394.915853
where:
bonds (distance) C4'-P energy: -73.267
bonds (distance) P-C4' energy: -78.014
flat angles C4'-P-C4' energy: -74.967
flat angles P-C4'-P energy: -57.642
tors. eta vs tors. theta energy: -111.026
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: 2, replica: 3
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1311.279278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.279278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.480539 (E_RNA)
where:
Base-Base interactions energy: -935.383
where: short stacking energy: -378.819
Base-Backbone interact. energy: -1.735
local terms energy: -376.362703
where:
bonds (distance) C4'-P energy: -67.834
bonds (distance) P-C4' energy: -74.133
flat angles C4'-P-C4' energy: -74.830
flat angles P-C4'-P energy: -52.175
tors. eta vs tors. theta energy: -107.391
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: 3, replica: 9
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1205.547826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.547826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.243103 (E_RNA)
where:
Base-Base interactions energy: -850.438
where: short stacking energy: -345.328
Base-Backbone interact. energy: -2.248
local terms energy: -355.557178
where:
bonds (distance) C4'-P energy: -66.441
bonds (distance) P-C4' energy: -61.503
flat angles C4'-P-C4' energy: -68.067
flat angles P-C4'-P energy: -53.015
tors. eta vs tors. theta energy: -106.530
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: 4, replica: 4
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1201.856886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.856886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.873176 (E_RNA)
where:
Base-Base interactions energy: -866.668
where: short stacking energy: -353.154
Base-Backbone interact. energy: -0.431
local terms energy: -335.774543
where:
bonds (distance) C4'-P energy: -54.173
bonds (distance) P-C4' energy: -52.155
flat angles C4'-P-C4' energy: -72.576
flat angles P-C4'-P energy: -52.690
tors. eta vs tors. theta energy: -104.180
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1158.506347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.506347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.989874 (E_RNA)
where:
Base-Base interactions energy: -822.108
where: short stacking energy: -326.529
Base-Backbone interact. energy: -0.583
local terms energy: -337.298529
where:
bonds (distance) C4'-P energy: -66.271
bonds (distance) P-C4' energy: -63.214
flat angles C4'-P-C4' energy: -70.566
flat angles P-C4'-P energy: -47.349
tors. eta vs tors. theta energy: -89.898
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -1141.994876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.994876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.653818 (E_RNA)
where:
Base-Base interactions energy: -813.356
where: short stacking energy: -336.276
Base-Backbone interact. energy: -2.547
local terms energy: -328.750854
where:
bonds (distance) C4'-P energy: -60.291
bonds (distance) P-C4' energy: -59.012
flat angles C4'-P-C4' energy: -66.756
flat angles P-C4'-P energy: -43.677
tors. eta vs tors. theta energy: -99.016
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -1116.672738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.672738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.787508 (E_RNA)
where:
Base-Base interactions energy: -814.878
where: short stacking energy: -341.384
Base-Backbone interact. energy: -0.411
local terms energy: -303.497989
where:
bonds (distance) C4'-P energy: -39.413
bonds (distance) P-C4' energy: -62.146
flat angles C4'-P-C4' energy: -69.641
flat angles P-C4'-P energy: -46.051
tors. eta vs tors. theta energy: -86.245
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -1085.778253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.778253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.367236 (E_RNA)
where:
Base-Base interactions energy: -771.195
where: short stacking energy: -309.637
Base-Backbone interact. energy: -0.429
local terms energy: -316.743540
where:
bonds (distance) C4'-P energy: -54.749
bonds (distance) P-C4' energy: -55.297
flat angles C4'-P-C4' energy: -73.391
flat angles P-C4'-P energy: -39.591
tors. eta vs tors. theta energy: -93.716
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -1064.978990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.978990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.906389 (E_RNA)
where:
Base-Base interactions energy: -777.632
where: short stacking energy: -309.538
Base-Backbone interact. energy: -0.482
local terms energy: -288.792374
where:
bonds (distance) C4'-P energy: -46.817
bonds (distance) P-C4' energy: -53.233
flat angles C4'-P-C4' energy: -61.688
flat angles P-C4'-P energy: -38.793
tors. eta vs tors. theta energy: -88.261
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -1017.020436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.020436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.562608 (E_RNA)
where:
Base-Base interactions energy: -729.117
where: short stacking energy: -279.479
Base-Backbone interact. energy: 1.589
local terms energy: -292.034176
where:
bonds (distance) C4'-P energy: -53.969
bonds (distance) P-C4' energy: -51.017
flat angles C4'-P-C4' energy: -66.101
flat angles P-C4'-P energy: -43.097
tors. eta vs tors. theta energy: -77.850
Dist. restrs. and SS energy: 2.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1333.087721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.087721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.270384 (E_RNA)
where:
Base-Base interactions energy: -936.193
where: short stacking energy: -383.164
Base-Backbone interact. energy: -1.329
local terms energy: -397.748381
where:
bonds (distance) C4'-P energy: -69.100
bonds (distance) P-C4' energy: -78.454
flat angles C4'-P-C4' energy: -81.758
flat angles P-C4'-P energy: -54.527
tors. eta vs tors. theta energy: -113.908
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1302.398547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.398547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.960847 (E_RNA)
where:
Base-Base interactions energy: -939.618
where: short stacking energy: -376.743
Base-Backbone interact. energy: -2.578
local terms energy: -361.765309
where:
bonds (distance) C4'-P energy: -58.935
bonds (distance) P-C4' energy: -66.723
flat angles C4'-P-C4' energy: -77.508
flat angles P-C4'-P energy: -52.059
tors. eta vs tors. theta energy: -106.542
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1233.934927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.934927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.165590 (E_RNA)
where:
Base-Base interactions energy: -848.893
where: short stacking energy: -349.956
Base-Backbone interact. energy: -2.010
local terms energy: -385.262639
where:
bonds (distance) C4'-P energy: -72.712
bonds (distance) P-C4' energy: -68.942
flat angles C4'-P-C4' energy: -78.060
flat angles P-C4'-P energy: -56.267
tors. eta vs tors. theta energy: -109.282
Dist. restrs. and SS energy: 2.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1211.659603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.659603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.684510 (E_RNA)
where:
Base-Base interactions energy: -868.052
where: short stacking energy: -345.050
Base-Backbone interact. energy: -0.623
local terms energy: -345.009982
where:
bonds (distance) C4'-P energy: -59.012
bonds (distance) P-C4' energy: -58.069
flat angles C4'-P-C4' energy: -77.354
flat angles P-C4'-P energy: -49.136
tors. eta vs tors. theta energy: -101.438
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -1167.737516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.737516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.863915 (E_RNA)
where:
Base-Base interactions energy: -829.203
where: short stacking energy: -333.519
Base-Backbone interact. energy: -0.916
local terms energy: -339.744471
where:
bonds (distance) C4'-P energy: -64.689
bonds (distance) P-C4' energy: -66.039
flat angles C4'-P-C4' energy: -65.646
flat angles P-C4'-P energy: -45.597
tors. eta vs tors. theta energy: -97.774
Dist. restrs. and SS energy: 2.126 (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: 7
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -1147.318894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.318894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.505340 (E_RNA)
where:
Base-Base interactions energy: -811.425
where: short stacking energy: -328.667
Base-Backbone interact. energy: -1.652
local terms energy: -336.428868
where:
bonds (distance) C4'-P energy: -66.689
bonds (distance) P-C4' energy: -62.970
flat angles C4'-P-C4' energy: -70.583
flat angles P-C4'-P energy: -40.682
tors. eta vs tors. theta energy: -95.504
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -1111.134923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.134923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.474854 (E_RNA)
where:
Base-Base interactions energy: -796.475
where: short stacking energy: -313.682
Base-Backbone interact. energy: -0.225
local terms energy: -317.847650
where:
bonds (distance) C4'-P energy: -54.498
bonds (distance) P-C4' energy: -61.120
flat angles C4'-P-C4' energy: -68.084
flat angles P-C4'-P energy: -40.811
tors. eta vs tors. theta energy: -93.336
Dist. restrs. and SS energy: 3.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -1117.486619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.486619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.489338 (E_RNA)
where:
Base-Base interactions energy: -810.692
where: short stacking energy: -333.332
Base-Backbone interact. energy: -0.870
local terms energy: -308.927492
where:
bonds (distance) C4'-P energy: -49.119
bonds (distance) P-C4' energy: -49.604
flat angles C4'-P-C4' energy: -70.412
flat angles P-C4'-P energy: -44.670
tors. eta vs tors. theta energy: -95.122
Dist. restrs. and SS energy: 3.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -1047.017150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.017150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.202636 (E_RNA)
where:
Base-Base interactions energy: -775.392
where: short stacking energy: -292.767
Base-Backbone interact. energy: 1.365
local terms energy: -275.216607
where:
bonds (distance) C4'-P energy: -46.246
bonds (distance) P-C4' energy: -49.988
flat angles C4'-P-C4' energy: -57.948
flat angles P-C4'-P energy: -28.275
tors. eta vs tors. theta energy: -92.759
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -988.437491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.437491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.886260 (E_RNA)
where:
Base-Base interactions energy: -716.092
where: short stacking energy: -272.847
Base-Backbone interact. energy: -2.107
local terms energy: -275.686603
where:
bonds (distance) C4'-P energy: -56.828
bonds (distance) P-C4' energy: -41.493
flat angles C4'-P-C4' energy: -58.106
flat angles P-C4'-P energy: -42.900
tors. eta vs tors. theta energy: -76.359
Dist. restrs. and SS energy: 5.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1314.568330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.568330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.455125 (E_RNA)
where:
Base-Base interactions energy: -930.135
where: short stacking energy: -386.051
Base-Backbone interact. energy: -0.818
local terms energy: -385.501498
where:
bonds (distance) C4'-P energy: -72.390
bonds (distance) P-C4' energy: -63.402
flat angles C4'-P-C4' energy: -75.207
flat angles P-C4'-P energy: -58.933
tors. eta vs tors. theta energy: -115.569
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: 3
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1305.892334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.892334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.725980 (E_RNA)
where:
Base-Base interactions energy: -930.784
where: short stacking energy: -379.557
Base-Backbone interact. energy: -1.385
local terms energy: -375.556732
where:
bonds (distance) C4'-P energy: -69.777
bonds (distance) P-C4' energy: -70.234
flat angles C4'-P-C4' energy: -77.255
flat angles P-C4'-P energy: -53.026
tors. eta vs tors. theta energy: -105.265
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1220.807103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.807103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.097492 (E_RNA)
where:
Base-Base interactions energy: -857.986
where: short stacking energy: -364.915
Base-Backbone interact. energy: -1.296
local terms energy: -362.815326
where:
bonds (distance) C4'-P energy: -55.318
bonds (distance) P-C4' energy: -70.077
flat angles C4'-P-C4' energy: -71.927
flat angles P-C4'-P energy: -56.903
tors. eta vs tors. theta energy: -108.591
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: 4, replica: 9
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1206.034403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.034403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.844803 (E_RNA)
where:
Base-Base interactions energy: -847.440
where: short stacking energy: -350.427
Base-Backbone interact. energy: -0.686
local terms energy: -360.719510
where:
bonds (distance) C4'-P energy: -70.350
bonds (distance) P-C4' energy: -64.198
flat angles C4'-P-C4' energy: -71.095
flat angles P-C4'-P energy: -48.789
tors. eta vs tors. theta energy: -106.287
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1182.374260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.374260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.872249 (E_RNA)
where:
Base-Base interactions energy: -843.872
where: short stacking energy: -351.051
Base-Backbone interact. energy: -0.599
local terms energy: -341.401184
where:
bonds (distance) C4'-P energy: -52.867
bonds (distance) P-C4' energy: -65.781
flat angles C4'-P-C4' energy: -84.193
flat angles P-C4'-P energy: -36.598
tors. eta vs tors. theta energy: -101.962
Dist. restrs. and SS energy: 3.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -1136.166863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.166863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.634014 (E_RNA)
where:
Base-Base interactions energy: -802.346
where: short stacking energy: -329.102
Base-Backbone interact. energy: -0.502
local terms energy: -334.785670
where:
bonds (distance) C4'-P energy: -59.308
bonds (distance) P-C4' energy: -71.077
flat angles C4'-P-C4' energy: -63.839
flat angles P-C4'-P energy: -48.993
tors. eta vs tors. theta energy: -91.569
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -1126.449246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.449246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.368374 (E_RNA)
where:
Base-Base interactions energy: -792.944
where: short stacking energy: -325.079
Base-Backbone interact. energy: 1.378
local terms energy: -337.802727
where:
bonds (distance) C4'-P energy: -62.093
bonds (distance) P-C4' energy: -57.542
flat angles C4'-P-C4' energy: -72.714
flat angles P-C4'-P energy: -49.467
tors. eta vs tors. theta energy: -95.986
Dist. restrs. and SS energy: 2.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -1079.707940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.707940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.775190 (E_RNA)
where:
Base-Base interactions energy: -783.596
where: short stacking energy: -308.220
Base-Backbone interact. energy: -1.271
local terms energy: -298.357980
where:
bonds (distance) C4'-P energy: -55.718
bonds (distance) P-C4' energy: -47.704
flat angles C4'-P-C4' energy: -67.879
flat angles P-C4'-P energy: -45.825
tors. eta vs tors. theta energy: -81.232
Dist. restrs. and SS energy: 3.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -1052.791036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.791036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.530062 (E_RNA)
where:
Base-Base interactions energy: -756.179
where: short stacking energy: -308.117
Base-Backbone interact. energy: 0.305
local terms energy: -299.721335
where:
bonds (distance) C4'-P energy: -46.022
bonds (distance) P-C4' energy: -64.882
flat angles C4'-P-C4' energy: -56.919
flat angles P-C4'-P energy: -40.605
tors. eta vs tors. theta energy: -91.292
Dist. restrs. and SS energy: 2.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -972.438017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.438017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.372976 (E_RNA)
where:
Base-Base interactions energy: -713.247
where: short stacking energy: -284.452
Base-Backbone interact. energy: 3.154
local terms energy: -268.279666
where:
bonds (distance) C4'-P energy: -49.918
bonds (distance) P-C4' energy: -48.795
flat angles C4'-P-C4' energy: -59.247
flat angles P-C4'-P energy: -31.397
tors. eta vs tors. theta energy: -78.923
Dist. restrs. and SS energy: 5.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1317.833016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.833016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.321663 (E_RNA)
where:
Base-Base interactions energy: -927.861
where: short stacking energy: -376.462
Base-Backbone interact. energy: -1.542
local terms energy: -389.918390
where:
bonds (distance) C4'-P energy: -63.959
bonds (distance) P-C4' energy: -69.454
flat angles C4'-P-C4' energy: -77.875
flat angles P-C4'-P energy: -63.548
tors. eta vs tors. theta energy: -115.082
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: 2, replica: 3
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1318.721236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.721236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.677663 (E_RNA)
where:
Base-Base interactions energy: -932.814
where: short stacking energy: -373.438
Base-Backbone interact. energy: -2.511
local terms energy: -385.352583
where:
bonds (distance) C4'-P energy: -68.717
bonds (distance) P-C4' energy: -71.473
flat angles C4'-P-C4' energy: -79.649
flat angles P-C4'-P energy: -59.372
tors. eta vs tors. theta energy: -106.141
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1231.880137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.880137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.150331 (E_RNA)
where:
Base-Base interactions energy: -863.013
where: short stacking energy: -356.484
Base-Backbone interact. energy: -0.370
local terms energy: -370.767439
where:
bonds (distance) C4'-P energy: -72.216
bonds (distance) P-C4' energy: -64.628
flat angles C4'-P-C4' energy: -73.054
flat angles P-C4'-P energy: -55.150
tors. eta vs tors. theta energy: -105.719
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1224.632224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.632224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.802763 (E_RNA)
where:
Base-Base interactions energy: -876.191
where: short stacking energy: -360.435
Base-Backbone interact. energy: -1.473
local terms energy: -349.138422
where:
bonds (distance) C4'-P energy: -58.475
bonds (distance) P-C4' energy: -57.463
flat angles C4'-P-C4' energy: -75.996
flat angles P-C4'-P energy: -57.141
tors. eta vs tors. theta energy: -100.063
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: 5, replica: 9
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1154.844170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.844170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.883136 (E_RNA)
where:
Base-Base interactions energy: -821.039
where: short stacking energy: -325.565
Base-Backbone interact. energy: -1.233
local terms energy: -336.611426
where:
bonds (distance) C4'-P energy: -65.515
bonds (distance) P-C4' energy: -54.821
flat angles C4'-P-C4' energy: -74.758
flat angles P-C4'-P energy: -43.362
tors. eta vs tors. theta energy: -98.156
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: 6, replica: 8
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -1140.580105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.580105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.523640 (E_RNA)
where:
Base-Base interactions energy: -817.755
where: short stacking energy: -337.534
Base-Backbone interact. energy: 0.684
local terms energy: -325.453175
where:
bonds (distance) C4'-P energy: -47.925
bonds (distance) P-C4' energy: -56.704
flat angles C4'-P-C4' energy: -75.366
flat angles P-C4'-P energy: -46.460
tors. eta vs tors. theta energy: -98.999
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -1112.186243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.186243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.640724 (E_RNA)
where:
Base-Base interactions energy: -783.154
where: short stacking energy: -316.603
Base-Backbone interact. energy: -0.706
local terms energy: -330.780737
where:
bonds (distance) C4'-P energy: -64.916
bonds (distance) P-C4' energy: -62.987
flat angles C4'-P-C4' energy: -66.953
flat angles P-C4'-P energy: -49.699
tors. eta vs tors. theta energy: -86.227
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -1098.596024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.596024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.764261 (E_RNA)
where:
Base-Base interactions energy: -781.899
where: short stacking energy: -324.773
Base-Backbone interact. energy: -0.923
local terms energy: -319.942168
where:
bonds (distance) C4'-P energy: -56.647
bonds (distance) P-C4' energy: -60.735
flat angles C4'-P-C4' energy: -67.242
flat angles P-C4'-P energy: -38.372
tors. eta vs tors. theta energy: -96.947
Dist. restrs. and SS energy: 4.168 (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: 433
Temperature: 1.300000
Total energy: -1077.271939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.271939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.202886 (E_RNA)
where:
Base-Base interactions energy: -774.795
where: short stacking energy: -328.621
Base-Backbone interact. energy: 7.662
local terms energy: -314.432138
where:
bonds (distance) C4'-P energy: -54.092
bonds (distance) P-C4' energy: -63.096
flat angles C4'-P-C4' energy: -71.685
flat angles P-C4'-P energy: -31.298
tors. eta vs tors. theta energy: -94.262
Dist. restrs. and SS energy: 3.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -940.672294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.672294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.279331 (E_RNA)
where:
Base-Base interactions energy: -667.428
where: short stacking energy: -261.680
Base-Backbone interact. energy: -2.232
local terms energy: -282.619823
where:
bonds (distance) C4'-P energy: -49.223
bonds (distance) P-C4' energy: -59.346
flat angles C4'-P-C4' energy: -67.974
flat angles P-C4'-P energy: -40.353
tors. eta vs tors. theta energy: -65.725
Dist. restrs. and SS energy: 11.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1317.644889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.644889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.086319 (E_RNA)
where:
Base-Base interactions energy: -951.253
where: short stacking energy: -392.287
Base-Backbone interact. energy: -2.146
local terms energy: -365.688017
where:
bonds (distance) C4'-P energy: -66.146
bonds (distance) P-C4' energy: -63.600
flat angles C4'-P-C4' energy: -76.643
flat angles P-C4'-P energy: -48.987
tors. eta vs tors. theta energy: -110.312
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: 2, replica: 3
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1305.516383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.516383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.199661 (E_RNA)
where:
Base-Base interactions energy: -926.940
where: short stacking energy: -368.445
Base-Backbone interact. energy: -0.889
local terms energy: -379.371241
where:
bonds (distance) C4'-P energy: -61.650
bonds (distance) P-C4' energy: -77.685
flat angles C4'-P-C4' energy: -79.091
flat angles P-C4'-P energy: -54.468
tors. eta vs tors. theta energy: -106.477
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: 3, replica: 7
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1226.854536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.854536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.603248 (E_RNA)
where:
Base-Base interactions energy: -864.624
where: short stacking energy: -359.604
Base-Backbone interact. energy: -0.516
local terms energy: -363.463555
where:
bonds (distance) C4'-P energy: -53.622
bonds (distance) P-C4' energy: -63.961
flat angles C4'-P-C4' energy: -82.245
flat angles P-C4'-P energy: -59.919
tors. eta vs tors. theta energy: -103.717
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: 4, replica: 4
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1192.371664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.371664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.973548 (E_RNA)
where:
Base-Base interactions energy: -843.356
where: short stacking energy: -363.480
Base-Backbone interact. energy: -1.065
local terms energy: -349.551934
where:
bonds (distance) C4'-P energy: -63.271
bonds (distance) P-C4' energy: -63.085
flat angles C4'-P-C4' energy: -72.023
flat angles P-C4'-P energy: -46.496
tors. eta vs tors. theta energy: -104.677
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: 5, replica: 9
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1167.214812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.214812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.033295 (E_RNA)
where:
Base-Base interactions energy: -824.825
where: short stacking energy: -336.649
Base-Backbone interact. energy: -0.974
local terms energy: -342.233652
where:
bonds (distance) C4'-P energy: -62.496
bonds (distance) P-C4' energy: -64.660
flat angles C4'-P-C4' energy: -73.734
flat angles P-C4'-P energy: -44.191
tors. eta vs tors. theta energy: -97.152
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -1116.598508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.598508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.232995 (E_RNA)
where:
Base-Base interactions energy: -797.873
where: short stacking energy: -338.508
Base-Backbone interact. energy: -1.360
local terms energy: -319.999607
where:
bonds (distance) C4'-P energy: -68.854
bonds (distance) P-C4' energy: -49.137
flat angles C4'-P-C4' energy: -68.072
flat angles P-C4'-P energy: -41.810
tors. eta vs tors. theta energy: -92.127
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -1107.958951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.958951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.326841 (E_RNA)
where:
Base-Base interactions energy: -778.544
where: short stacking energy: -319.729
Base-Backbone interact. energy: -0.595
local terms energy: -331.499728
where:
bonds (distance) C4'-P energy: -63.487
bonds (distance) P-C4' energy: -54.895
flat angles C4'-P-C4' energy: -69.217
flat angles P-C4'-P energy: -55.940
tors. eta vs tors. theta energy: -87.961
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -1097.996656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.996656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.359164 (E_RNA)
where:
Base-Base interactions energy: -773.808
where: short stacking energy: -323.301
Base-Backbone interact. energy: -1.267
local terms energy: -325.284290
where:
bonds (distance) C4'-P energy: -48.571
bonds (distance) P-C4' energy: -54.531
flat angles C4'-P-C4' energy: -72.494
flat angles P-C4'-P energy: -55.073
tors. eta vs tors. theta energy: -94.615
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -1074.860271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.860271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.276025 (E_RNA)
where:
Base-Base interactions energy: -778.467
where: short stacking energy: -312.088
Base-Backbone interact. energy: -1.463
local terms energy: -299.384688
where:
bonds (distance) C4'-P energy: -57.954
bonds (distance) P-C4' energy: -57.942
flat angles C4'-P-C4' energy: -63.403
flat angles P-C4'-P energy: -38.987
tors. eta vs tors. theta energy: -81.099
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -987.180571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.180571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.588087 (E_RNA)
where:
Base-Base interactions energy: -700.639
where: short stacking energy: -280.107
Base-Backbone interact. energy: -0.315
local terms energy: -290.634310
where:
bonds (distance) C4'-P energy: -53.757
bonds (distance) P-C4' energy: -52.460
flat angles C4'-P-C4' energy: -72.367
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -72.883
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1311.218839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.218839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.695111 (E_RNA)
where:
Base-Base interactions energy: -926.432
where: short stacking energy: -388.024
Base-Backbone interact. energy: -2.979
local terms energy: -383.284299
where:
bonds (distance) C4'-P energy: -63.359
bonds (distance) P-C4' energy: -70.689
flat angles C4'-P-C4' energy: -74.242
flat angles P-C4'-P energy: -59.199
tors. eta vs tors. theta energy: -115.796
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: 2, replica: 3
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1300.642997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.642997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.606440 (E_RNA)
where:
Base-Base interactions energy: -948.036
where: short stacking energy: -391.424
Base-Backbone interact. energy: -1.394
local terms energy: -353.177210
where:
bonds (distance) C4'-P energy: -48.190
bonds (distance) P-C4' energy: -62.067
flat angles C4'-P-C4' energy: -79.053
flat angles P-C4'-P energy: -48.388
tors. eta vs tors. theta energy: -115.479
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: 3, replica: 7
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1244.114759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.114759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.923611 (E_RNA)
where:
Base-Base interactions energy: -874.012
where: short stacking energy: -366.342
Base-Backbone interact. energy: -2.565
local terms energy: -369.347374
where:
bonds (distance) C4'-P energy: -67.437
bonds (distance) P-C4' energy: -64.260
flat angles C4'-P-C4' energy: -81.912
flat angles P-C4'-P energy: -49.513
tors. eta vs tors. theta energy: -106.225
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -1191.388087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.388087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.770685 (E_RNA)
where:
Base-Base interactions energy: -850.017
where: short stacking energy: -355.199
Base-Backbone interact. energy: -0.797
local terms energy: -343.957186
where:
bonds (distance) C4'-P energy: -52.174
bonds (distance) P-C4' energy: -64.477
flat angles C4'-P-C4' energy: -75.723
flat angles P-C4'-P energy: -52.442
tors. eta vs tors. theta energy: -99.141
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: 5, replica: 4
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1171.666244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.666244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.104532 (E_RNA)
where:
Base-Base interactions energy: -844.472
where: short stacking energy: -345.802
Base-Backbone interact. energy: -1.467
local terms energy: -328.165815
where:
bonds (distance) C4'-P energy: -49.958
bonds (distance) P-C4' energy: -60.591
flat angles C4'-P-C4' energy: -71.174
flat angles P-C4'-P energy: -47.468
tors. eta vs tors. theta energy: -98.975
Dist. restrs. and SS energy: 2.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -1123.659573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.659573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.274438 (E_RNA)
where:
Base-Base interactions energy: -793.046
where: short stacking energy: -325.573
Base-Backbone interact. energy: 0.187
local terms energy: -336.415332
where:
bonds (distance) C4'-P energy: -64.401
bonds (distance) P-C4' energy: -61.424
flat angles C4'-P-C4' energy: -64.846
flat angles P-C4'-P energy: -51.201
tors. eta vs tors. theta energy: -94.543
Dist. restrs. and SS energy: 5.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -1107.961078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.961078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.922165 (E_RNA)
where:
Base-Base interactions energy: -793.722
where: short stacking energy: -327.436
Base-Backbone interact. energy: 0.322
local terms energy: -316.522234
where:
bonds (distance) C4'-P energy: -53.253
bonds (distance) P-C4' energy: -58.296
flat angles C4'-P-C4' energy: -61.875
flat angles P-C4'-P energy: -44.968
tors. eta vs tors. theta energy: -98.130
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: 8, replica: 2
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -1094.413621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.413621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.391142 (E_RNA)
where:
Base-Base interactions energy: -798.088
where: short stacking energy: -333.626
Base-Backbone interact. energy: -0.036
local terms energy: -298.267108
where:
bonds (distance) C4'-P energy: -42.674
bonds (distance) P-C4' energy: -55.744
flat angles C4'-P-C4' energy: -67.613
flat angles P-C4'-P energy: -49.219
tors. eta vs tors. theta energy: -83.017
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: 9, replica: 6
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -1078.358951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.358951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.083390 (E_RNA)
where:
Base-Base interactions energy: -777.252
where: short stacking energy: -309.210
Base-Backbone interact. energy: -0.300
local terms energy: -304.555862
where:
bonds (distance) C4'-P energy: -49.624
bonds (distance) P-C4' energy: -62.834
flat angles C4'-P-C4' energy: -69.275
flat angles P-C4'-P energy: -34.572
tors. eta vs tors. theta energy: -88.251
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -937.604255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.604255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.267386 (E_RNA)
where:
Base-Base interactions energy: -686.311
where: short stacking energy: -271.993
Base-Backbone interact. energy: 0.739
local terms energy: -259.695287
where:
bonds (distance) C4'-P energy: -52.836
bonds (distance) P-C4' energy: -54.016
flat angles C4'-P-C4' energy: -56.755
flat angles P-C4'-P energy: -27.106
tors. eta vs tors. theta energy: -68.982
Dist. restrs. and SS energy: 7.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1333.912183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.912183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.813445 (E_RNA)
where:
Base-Base interactions energy: -950.776
where: short stacking energy: -392.893
Base-Backbone interact. energy: -1.535
local terms energy: -383.502301
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -71.975
flat angles C4'-P-C4' energy: -80.761
flat angles P-C4'-P energy: -54.830
tors. eta vs tors. theta energy: -113.890
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: 2, replica: 1
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1288.096935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.096935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.874802 (E_RNA)
where:
Base-Base interactions energy: -924.820
where: short stacking energy: -369.324
Base-Backbone interact. energy: -2.846
local terms energy: -362.208333
where:
bonds (distance) C4'-P energy: -51.663
bonds (distance) P-C4' energy: -74.847
flat angles C4'-P-C4' energy: -74.079
flat angles P-C4'-P energy: -52.147
tors. eta vs tors. theta energy: -109.474
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -1237.132462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.132462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.598783 (E_RNA)
where:
Base-Base interactions energy: -878.486
where: short stacking energy: -369.622
Base-Backbone interact. energy: -0.815
local terms energy: -360.298243
where:
bonds (distance) C4'-P energy: -60.430
bonds (distance) P-C4' energy: -65.417
flat angles C4'-P-C4' energy: -79.637
flat angles P-C4'-P energy: -43.180
tors. eta vs tors. theta energy: -111.635
Dist. restrs. and SS energy: 2.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1192.322561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.322561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.360042 (E_RNA)
where:
Base-Base interactions energy: -846.038
where: short stacking energy: -344.639
Base-Backbone interact. energy: -0.599
local terms energy: -348.723631
where:
bonds (distance) C4'-P energy: -61.558
bonds (distance) P-C4' energy: -58.525
flat angles C4'-P-C4' energy: -78.987
flat angles P-C4'-P energy: -49.441
tors. eta vs tors. theta energy: -100.212
Dist. restrs. and SS energy: 3.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1180.553274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.553274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.818467 (E_RNA)
where:
Base-Base interactions energy: -844.464
where: short stacking energy: -347.254
Base-Backbone interact. energy: -1.036
local terms energy: -337.318159
where:
bonds (distance) C4'-P energy: -60.046
bonds (distance) P-C4' energy: -56.653
flat angles C4'-P-C4' energy: -63.846
flat angles P-C4'-P energy: -55.207
tors. eta vs tors. theta energy: -101.566
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: 6, replica: 5
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -1120.200285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.200285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.378915 (E_RNA)
where:
Base-Base interactions energy: -811.741
where: short stacking energy: -327.603
Base-Backbone interact. energy: -1.516
local terms energy: -309.883081
where:
bonds (distance) C4'-P energy: -58.908
bonds (distance) P-C4' energy: -53.113
flat angles C4'-P-C4' energy: -70.773
flat angles P-C4'-P energy: -34.737
tors. eta vs tors. theta energy: -92.351
Dist. restrs. and SS energy: 2.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -1104.798095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.798095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.083875 (E_RNA)
where:
Base-Base interactions energy: -794.575
where: short stacking energy: -314.848
Base-Backbone interact. energy: -0.067
local terms energy: -312.441781
where:
bonds (distance) C4'-P energy: -50.761
bonds (distance) P-C4' energy: -52.416
flat angles C4'-P-C4' energy: -68.108
flat angles P-C4'-P energy: -46.975
tors. eta vs tors. theta energy: -94.181
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -1080.464200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.464200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.578933 (E_RNA)
where:
Base-Base interactions energy: -758.616
where: short stacking energy: -305.007
Base-Backbone interact. energy: -1.087
local terms energy: -324.875985
where:
bonds (distance) C4'-P energy: -58.238
bonds (distance) P-C4' energy: -62.907
flat angles C4'-P-C4' energy: -68.380
flat angles P-C4'-P energy: -49.144
tors. eta vs tors. theta energy: -86.207
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: 9, replica: 6
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -1075.351194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.351194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.637917 (E_RNA)
where:
Base-Base interactions energy: -777.880
where: short stacking energy: -319.607
Base-Backbone interact. energy: -0.464
local terms energy: -301.294303
where:
bonds (distance) C4'-P energy: -45.226
bonds (distance) P-C4' energy: -55.164
flat angles C4'-P-C4' energy: -63.550
flat angles P-C4'-P energy: -49.667
tors. eta vs tors. theta energy: -87.687
Dist. restrs. and SS energy: 4.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -951.832607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.832607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.504342 (E_RNA)
where:
Base-Base interactions energy: -698.850
where: short stacking energy: -277.765
Base-Backbone interact. energy: 0.143
local terms energy: -262.797903
where:
bonds (distance) C4'-P energy: -49.591
bonds (distance) P-C4' energy: -59.159
flat angles C4'-P-C4' energy: -58.821
flat angles P-C4'-P energy: -26.340
tors. eta vs tors. theta energy: -68.888
Dist. restrs. and SS energy: 9.672 (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: 3
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1329.268694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.268694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.879020 (E_RNA)
where:
Base-Base interactions energy: -947.200
where: short stacking energy: -372.737
Base-Backbone interact. energy: -1.331
local terms energy: -382.347748
where:
bonds (distance) C4'-P energy: -70.795
bonds (distance) P-C4' energy: -62.796
flat angles C4'-P-C4' energy: -79.005
flat angles P-C4'-P energy: -62.394
tors. eta vs tors. theta energy: -107.358
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1300.666720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.666720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.381816 (E_RNA)
where:
Base-Base interactions energy: -922.988
where: short stacking energy: -377.279
Base-Backbone interact. energy: -1.430
local terms energy: -378.963538
where:
bonds (distance) C4'-P energy: -67.998
bonds (distance) P-C4' energy: -71.254
flat angles C4'-P-C4' energy: -76.113
flat angles P-C4'-P energy: -53.848
tors. eta vs tors. theta energy: -109.749
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1226.893479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.893479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.022660 (E_RNA)
where:
Base-Base interactions energy: -880.336
where: short stacking energy: -369.971
Base-Backbone interact. energy: -1.550
local terms energy: -347.136096
where:
bonds (distance) C4'-P energy: -65.102
bonds (distance) P-C4' energy: -57.169
flat angles C4'-P-C4' energy: -75.390
flat angles P-C4'-P energy: -46.519
tors. eta vs tors. theta energy: -102.956
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: 4, replica: 9
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1190.701548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.701548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.942729 (E_RNA)
where:
Base-Base interactions energy: -869.003
where: short stacking energy: -364.203
Base-Backbone interact. energy: 0.753
local terms energy: -324.692377
where:
bonds (distance) C4'-P energy: -55.656
bonds (distance) P-C4' energy: -56.860
flat angles C4'-P-C4' energy: -63.576
flat angles P-C4'-P energy: -46.245
tors. eta vs tors. theta energy: -102.355
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1171.578445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.578445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.228523 (E_RNA)
where:
Base-Base interactions energy: -840.491
where: short stacking energy: -345.226
Base-Backbone interact. energy: -1.236
local terms energy: -332.501327
where:
bonds (distance) C4'-P energy: -61.786
bonds (distance) P-C4' energy: -48.855
flat angles C4'-P-C4' energy: -68.672
flat angles P-C4'-P energy: -53.801
tors. eta vs tors. theta energy: -99.387
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -1133.119251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.119251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.869428 (E_RNA)
where:
Base-Base interactions energy: -817.477
where: short stacking energy: -325.806
Base-Backbone interact. energy: -1.027
local terms energy: -316.365534
where:
bonds (distance) C4'-P energy: -61.137
bonds (distance) P-C4' energy: -58.432
flat angles C4'-P-C4' energy: -67.259
flat angles P-C4'-P energy: -39.539
tors. eta vs tors. theta energy: -89.998
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: 7, replica: 8
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -1105.425622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.425622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.342187 (E_RNA)
where:
Base-Base interactions energy: -783.515
where: short stacking energy: -323.472
Base-Backbone interact. energy: -0.737
local terms energy: -323.090821
where:
bonds (distance) C4'-P energy: -51.350
bonds (distance) P-C4' energy: -53.531
flat angles C4'-P-C4' energy: -73.938
flat angles P-C4'-P energy: -45.244
tors. eta vs tors. theta energy: -99.027
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: 8, replica: 6
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -1108.678648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.678648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.715437 (E_RNA)
where:
Base-Base interactions energy: -812.280
where: short stacking energy: -315.735
Base-Backbone interact. energy: -0.973
local terms energy: -297.462399
where:
bonds (distance) C4'-P energy: -36.581
bonds (distance) P-C4' energy: -42.765
flat angles C4'-P-C4' energy: -68.256
flat angles P-C4'-P energy: -52.599
tors. eta vs tors. theta energy: -97.260
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: 9, replica: 2
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -1052.388481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.388481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.379296 (E_RNA)
where:
Base-Base interactions energy: -763.414
where: short stacking energy: -314.126
Base-Backbone interact. energy: -0.929
local terms energy: -291.036040
where:
bonds (distance) C4'-P energy: -58.041
bonds (distance) P-C4' energy: -37.072
flat angles C4'-P-C4' energy: -65.489
flat angles P-C4'-P energy: -41.783
tors. eta vs tors. theta energy: -88.651
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: 10, replica: 10
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -980.632124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.632124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.246522 (E_RNA)
where:
Base-Base interactions energy: -708.637
where: short stacking energy: -274.069
Base-Backbone interact. energy: -0.702
local terms energy: -276.907989
where:
bonds (distance) C4'-P energy: -53.893
bonds (distance) P-C4' energy: -53.715
flat angles C4'-P-C4' energy: -65.915
flat angles P-C4'-P energy: -36.119
tors. eta vs tors. theta energy: -67.265
Dist. restrs. and SS energy: 5.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1336.943472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.943472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.548867 (E_RNA)
where:
Base-Base interactions energy: -951.914
where: short stacking energy: -388.764
Base-Backbone interact. energy: -3.405
local terms energy: -384.229809
where:
bonds (distance) C4'-P energy: -63.585
bonds (distance) P-C4' energy: -66.734
flat angles C4'-P-C4' energy: -80.259
flat angles P-C4'-P energy: -58.503
tors. eta vs tors. theta energy: -115.149
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: 2, replica: 1
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1279.069577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.069577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.929106 (E_RNA)
where:
Base-Base interactions energy: -914.557
where: short stacking energy: -360.852
Base-Backbone interact. energy: -1.642
local terms energy: -365.730389
where:
bonds (distance) C4'-P energy: -67.108
bonds (distance) P-C4' energy: -65.536
flat angles C4'-P-C4' energy: -82.719
flat angles P-C4'-P energy: -44.749
tors. eta vs tors. theta energy: -105.618
Dist. restrs. and SS energy: 2.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1230.492550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.492550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.267454 (E_RNA)
where:
Base-Base interactions energy: -864.638
where: short stacking energy: -349.235
Base-Backbone interact. energy: -1.428
local terms energy: -366.201772
where:
bonds (distance) C4'-P energy: -70.060
bonds (distance) P-C4' energy: -61.396
flat angles C4'-P-C4' energy: -79.682
flat angles P-C4'-P energy: -53.621
tors. eta vs tors. theta energy: -101.443
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: 4, replica: 9
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1186.432309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.432309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.430725 (E_RNA)
where:
Base-Base interactions energy: -845.700
where: short stacking energy: -351.697
Base-Backbone interact. energy: -1.383
local terms energy: -340.346857
where:
bonds (distance) C4'-P energy: -57.776
bonds (distance) P-C4' energy: -54.859
flat angles C4'-P-C4' energy: -74.336
flat angles P-C4'-P energy: -48.631
tors. eta vs tors. theta energy: -104.744
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1169.513919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.513919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.071531 (E_RNA)
where:
Base-Base interactions energy: -827.377
where: short stacking energy: -343.504
Base-Backbone interact. energy: -1.376
local terms energy: -343.318878
where:
bonds (distance) C4'-P energy: -58.904
bonds (distance) P-C4' energy: -60.231
flat angles C4'-P-C4' energy: -74.125
flat angles P-C4'-P energy: -54.439
tors. eta vs tors. theta energy: -95.620
Dist. restrs. and SS energy: 2.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -1119.467271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.467271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.763539 (E_RNA)
where:
Base-Base interactions energy: -797.789
where: short stacking energy: -321.319
Base-Backbone interact. energy: -2.372
local terms energy: -321.602152
where:
bonds (distance) C4'-P energy: -51.988
bonds (distance) P-C4' energy: -62.947
flat angles C4'-P-C4' energy: -71.355
flat angles P-C4'-P energy: -49.859
tors. eta vs tors. theta energy: -85.454
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: 6
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -1105.169683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.169683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.603930 (E_RNA)
where:
Base-Base interactions energy: -797.043
where: short stacking energy: -315.616
Base-Backbone interact. energy: -1.302
local terms energy: -313.364194
where:
bonds (distance) C4'-P energy: -64.806
bonds (distance) P-C4' energy: -51.653
flat angles C4'-P-C4' energy: -67.243
flat angles P-C4'-P energy: -36.581
tors. eta vs tors. theta energy: -93.081
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.106 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -1071.717355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.717355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.823258 (E_RNA)
where:
Base-Base interactions energy: -770.752
where: short stacking energy: -311.935
Base-Backbone interact. energy: -1.368
local terms energy: -301.704000
where:
bonds (distance) C4'-P energy: -58.986
bonds (distance) P-C4' energy: -53.002
flat angles C4'-P-C4' energy: -64.240
flat angles P-C4'-P energy: -36.032
tors. eta vs tors. theta energy: -89.444
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -994.792335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.792335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.388746 (E_RNA)
where:
Base-Base interactions energy: -709.165
where: short stacking energy: -286.068
Base-Backbone interact. energy: -1.155
local terms energy: -289.068280
where:
bonds (distance) C4'-P energy: -57.482
bonds (distance) P-C4' energy: -56.550
flat angles C4'-P-C4' energy: -60.031
flat angles P-C4'-P energy: -43.838
tors. eta vs tors. theta energy: -71.167
Dist. restrs. and SS energy: 4.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -1031.578610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.578610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.184646 (E_RNA)
where:
Base-Base interactions energy: -739.724
where: short stacking energy: -300.599
Base-Backbone interact. energy: 0.058
local terms energy: -294.518802
where:
bonds (distance) C4'-P energy: -57.999
bonds (distance) P-C4' energy: -42.342
flat angles C4'-P-C4' energy: -62.582
flat angles P-C4'-P energy: -41.608
tors. eta vs tors. theta energy: -89.988
Dist. restrs. and SS energy: 2.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1355.876297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.876297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.981622 (E_RNA)
where:
Base-Base interactions energy: -976.745
where: short stacking energy: -397.381
Base-Backbone interact. energy: -2.163
local terms energy: -379.073807
where:
bonds (distance) C4'-P energy: -62.942
bonds (distance) P-C4' energy: -55.038
flat angles C4'-P-C4' energy: -84.921
flat angles P-C4'-P energy: -63.239
tors. eta vs tors. theta energy: -112.934
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1306.823906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.823906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.728162 (E_RNA)
where:
Base-Base interactions energy: -931.992
where: short stacking energy: -385.817
Base-Backbone interact. energy: -1.841
local terms energy: -374.895179
where:
bonds (distance) C4'-P energy: -63.693
bonds (distance) P-C4' energy: -65.274
flat angles C4'-P-C4' energy: -76.986
flat angles P-C4'-P energy: -58.823
tors. eta vs tors. theta energy: -110.119
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1229.574452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.574452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.453880 (E_RNA)
where:
Base-Base interactions energy: -866.201
where: short stacking energy: -349.202
Base-Backbone interact. energy: -1.063
local terms energy: -364.190302
where:
bonds (distance) C4'-P energy: -67.524
bonds (distance) P-C4' energy: -70.122
flat angles C4'-P-C4' energy: -69.277
flat angles P-C4'-P energy: -55.648
tors. eta vs tors. theta energy: -101.618
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: 4, replica: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1219.935676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.935676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.792724 (E_RNA)
where:
Base-Base interactions energy: -875.390
where: short stacking energy: -362.335
Base-Backbone interact. energy: -0.191
local terms energy: -346.212035
where:
bonds (distance) C4'-P energy: -51.927
bonds (distance) P-C4' energy: -62.848
flat angles C4'-P-C4' energy: -73.043
flat angles P-C4'-P energy: -51.757
tors. eta vs tors. theta energy: -106.636
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -1162.866107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.866107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.899499 (E_RNA)
where:
Base-Base interactions energy: -811.488
where: short stacking energy: -331.177
Base-Backbone interact. energy: -1.816
local terms energy: -355.067438
where:
bonds (distance) C4'-P energy: -59.813
bonds (distance) P-C4' energy: -64.751
flat angles C4'-P-C4' energy: -81.241
flat angles P-C4'-P energy: -50.515
tors. eta vs tors. theta energy: -98.748
Dist. restrs. and SS energy: 5.033 (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: 6
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -1166.343416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.343416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.714640 (E_RNA)
where:
Base-Base interactions energy: -848.563
where: short stacking energy: -340.591
Base-Backbone interact. energy: -2.625
local terms energy: -319.546171
where:
bonds (distance) C4'-P energy: -65.208
bonds (distance) P-C4' energy: -42.973
flat angles C4'-P-C4' energy: -66.620
flat angles P-C4'-P energy: -49.153
tors. eta vs tors. theta energy: -95.592
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -1107.234818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.234818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.157341 (E_RNA)
where:
Base-Base interactions energy: -779.399
where: short stacking energy: -316.516
Base-Backbone interact. energy: -0.371
local terms energy: -330.386698
where:
bonds (distance) C4'-P energy: -66.889
bonds (distance) P-C4' energy: -55.498
flat angles C4'-P-C4' energy: -70.681
flat angles P-C4'-P energy: -46.342
tors. eta vs tors. theta energy: -90.976
Dist. restrs. and SS energy: 2.923 (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: 10
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -1020.687847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.687847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.068824 (E_RNA)
where:
Base-Base interactions energy: -743.436
where: short stacking energy: -283.242
Base-Backbone interact. energy: 2.975
local terms energy: -285.607764
where:
bonds (distance) C4'-P energy: -41.442
bonds (distance) P-C4' energy: -59.902
flat angles C4'-P-C4' energy: -66.183
flat angles P-C4'-P energy: -41.084
tors. eta vs tors. theta energy: -76.997
Dist. restrs. and SS energy: 5.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -1053.007112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.007112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.058172 (E_RNA)
where:
Base-Base interactions energy: -759.385
where: short stacking energy: -315.159
Base-Backbone interact. energy: -0.972
local terms energy: -293.700955
where:
bonds (distance) C4'-P energy: -45.831
bonds (distance) P-C4' energy: -51.377
flat angles C4'-P-C4' energy: -63.628
flat angles P-C4'-P energy: -41.402
tors. eta vs tors. theta energy: -91.464
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -1031.281662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.281662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.550119 (E_RNA)
where:
Base-Base interactions energy: -760.981
where: short stacking energy: -317.515
Base-Backbone interact. energy: -2.303
local terms energy: -273.266201
where:
bonds (distance) C4'-P energy: -38.801
bonds (distance) P-C4' energy: -46.513
flat angles C4'-P-C4' energy: -56.891
flat angles P-C4'-P energy: -35.892
tors. eta vs tors. theta energy: -95.169
Dist. restrs. and SS energy: 5.268 (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: 3
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1325.097778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.097778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.484904 (E_RNA)
where:
Base-Base interactions energy: -939.434
where: short stacking energy: -373.541
Base-Backbone interact. energy: -0.659
local terms energy: -386.391560
where:
bonds (distance) C4'-P energy: -66.426
bonds (distance) P-C4' energy: -71.605
flat angles C4'-P-C4' energy: -81.845
flat angles P-C4'-P energy: -58.368
tors. eta vs tors. theta energy: -108.149
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: 1
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1298.168613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.168613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.714946 (E_RNA)
where:
Base-Base interactions energy: -922.434
where: short stacking energy: -379.120
Base-Backbone interact. energy: -1.272
local terms energy: -376.009078
where:
bonds (distance) C4'-P energy: -67.712
bonds (distance) P-C4' energy: -70.049
flat angles C4'-P-C4' energy: -75.769
flat angles P-C4'-P energy: -53.582
tors. eta vs tors. theta energy: -108.898
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1226.694283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.694283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.804667 (E_RNA)
where:
Base-Base interactions energy: -857.277
where: short stacking energy: -359.851
Base-Backbone interact. energy: -1.406
local terms energy: -369.121668
where:
bonds (distance) C4'-P energy: -64.080
bonds (distance) P-C4' energy: -58.337
flat angles C4'-P-C4' energy: -78.506
flat angles P-C4'-P energy: -59.794
tors. eta vs tors. theta energy: -108.405
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: 4, replica: 7
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1239.471588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.471588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.187163 (E_RNA)
where:
Base-Base interactions energy: -872.059
where: short stacking energy: -381.909
Base-Backbone interact. energy: -0.396
local terms energy: -368.732625
where:
bonds (distance) C4'-P energy: -61.294
bonds (distance) P-C4' energy: -66.379
flat angles C4'-P-C4' energy: -78.934
flat angles P-C4'-P energy: -55.675
tors. eta vs tors. theta energy: -106.451
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1169.509841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.509841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.578538 (E_RNA)
where:
Base-Base interactions energy: -832.159
where: short stacking energy: -321.472
Base-Backbone interact. energy: -1.247
local terms energy: -338.172854
where:
bonds (distance) C4'-P energy: -54.551
bonds (distance) P-C4' energy: -75.143
flat angles C4'-P-C4' energy: -68.837
flat angles P-C4'-P energy: -48.066
tors. eta vs tors. theta energy: -91.575
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: 6, replica: 4
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -1123.805513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.805513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.856130 (E_RNA)
where:
Base-Base interactions energy: -787.588
where: short stacking energy: -317.621
Base-Backbone interact. energy: 1.372
local terms energy: -340.054898
where:
bonds (distance) C4'-P energy: -58.235
bonds (distance) P-C4' energy: -58.659
flat angles C4'-P-C4' energy: -69.858
flat angles P-C4'-P energy: -54.739
tors. eta vs tors. theta energy: -98.564
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -1122.294837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.294837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.775861 (E_RNA)
where:
Base-Base interactions energy: -790.595
where: short stacking energy: -332.950
Base-Backbone interact. energy: -0.342
local terms energy: -333.839509
where:
bonds (distance) C4'-P energy: -55.902
bonds (distance) P-C4' energy: -65.634
flat angles C4'-P-C4' energy: -58.469
flat angles P-C4'-P energy: -47.958
tors. eta vs tors. theta energy: -105.877
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -1000.011875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.011875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.940339 (E_RNA)
where:
Base-Base interactions energy: -718.625
where: short stacking energy: -276.271
Base-Backbone interact. energy: -0.609
local terms energy: -288.706417
where:
bonds (distance) C4'-P energy: -48.169
bonds (distance) P-C4' energy: -56.200
flat angles C4'-P-C4' energy: -64.523
flat angles P-C4'-P energy: -42.453
tors. eta vs tors. theta energy: -77.361
Dist. restrs. and SS energy: 7.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -1068.296326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.296326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.032031 (E_RNA)
where:
Base-Base interactions energy: -768.117
where: short stacking energy: -313.179
Base-Backbone interact. energy: -0.158
local terms energy: -302.756921
where:
bonds (distance) C4'-P energy: -50.596
bonds (distance) P-C4' energy: -50.610
flat angles C4'-P-C4' energy: -67.818
flat angles P-C4'-P energy: -46.002
tors. eta vs tors. theta energy: -87.731
Dist. restrs. and SS energy: 2.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -1024.914747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.914747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.494815 (E_RNA)
where:
Base-Base interactions energy: -726.418
where: short stacking energy: -283.658
Base-Backbone interact. energy: -0.433
local terms energy: -301.643755
where:
bonds (distance) C4'-P energy: -59.118
bonds (distance) P-C4' energy: -54.651
flat angles C4'-P-C4' energy: -61.791
flat angles P-C4'-P energy: -46.011
tors. eta vs tors. theta energy: -80.072
Dist. restrs. and SS energy: 3.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1325.148819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.148819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.151253 (E_RNA)
where:
Base-Base interactions energy: -951.816
where: short stacking energy: -379.874
Base-Backbone interact. energy: -1.698
local terms energy: -372.636890
where:
bonds (distance) C4'-P energy: -58.638
bonds (distance) P-C4' energy: -73.205
flat angles C4'-P-C4' energy: -78.761
flat angles P-C4'-P energy: -56.945
tors. eta vs tors. theta energy: -105.088
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: 1
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1293.922139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.922139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.611720 (E_RNA)
where:
Base-Base interactions energy: -930.040
where: short stacking energy: -375.210
Base-Backbone interact. energy: -0.637
local terms energy: -363.934585
where:
bonds (distance) C4'-P energy: -61.420
bonds (distance) P-C4' energy: -63.564
flat angles C4'-P-C4' energy: -77.078
flat angles P-C4'-P energy: -50.311
tors. eta vs tors. theta energy: -111.561
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1217.206116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.206116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.753516 (E_RNA)
where:
Base-Base interactions energy: -847.252
where: short stacking energy: -338.111
Base-Backbone interact. energy: -1.040
local terms energy: -372.839922
where:
bonds (distance) C4'-P energy: -62.739
bonds (distance) P-C4' energy: -66.792
flat angles C4'-P-C4' energy: -78.399
flat angles P-C4'-P energy: -59.445
tors. eta vs tors. theta energy: -105.464
Dist. restrs. and SS energy: 3.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1211.316772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.316772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.568690 (E_RNA)
where:
Base-Base interactions energy: -865.256
where: short stacking energy: -373.240
Base-Backbone interact. energy: 0.742
local terms energy: -349.054611
where:
bonds (distance) C4'-P energy: -49.325
bonds (distance) P-C4' energy: -56.501
flat angles C4'-P-C4' energy: -78.571
flat angles P-C4'-P energy: -53.517
tors. eta vs tors. theta energy: -111.140
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1132.511563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.511563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.544023 (E_RNA)
where:
Base-Base interactions energy: -799.322
where: short stacking energy: -319.698
Base-Backbone interact. energy: -1.099
local terms energy: -336.122811
where:
bonds (distance) C4'-P energy: -66.082
bonds (distance) P-C4' energy: -67.856
flat angles C4'-P-C4' energy: -70.519
flat angles P-C4'-P energy: -41.166
tors. eta vs tors. theta energy: -90.500
Dist. restrs. and SS energy: 4.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -1137.659980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.659980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.082897 (E_RNA)
where:
Base-Base interactions energy: -817.095
where: short stacking energy: -318.117
Base-Backbone interact. energy: 0.065
local terms energy: -322.052957
where:
bonds (distance) C4'-P energy: -50.978
bonds (distance) P-C4' energy: -63.018
flat angles C4'-P-C4' energy: -74.676
flat angles P-C4'-P energy: -46.940
tors. eta vs tors. theta energy: -86.441
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -1099.164609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.164609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.963326 (E_RNA)
where:
Base-Base interactions energy: -794.627
where: short stacking energy: -312.123
Base-Backbone interact. energy: -0.215
local terms energy: -306.120570
where:
bonds (distance) C4'-P energy: -56.129
bonds (distance) P-C4' energy: -43.920
flat angles C4'-P-C4' energy: -65.959
flat angles P-C4'-P energy: -43.884
tors. eta vs tors. theta energy: -96.229
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: 8, replica: 8
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -1068.576741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.576741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.396956 (E_RNA)
where:
Base-Base interactions energy: -765.831
where: short stacking energy: -312.277
Base-Backbone interact. energy: 1.610
local terms energy: -306.175713
where:
bonds (distance) C4'-P energy: -50.796
bonds (distance) P-C4' energy: -57.746
flat angles C4'-P-C4' energy: -67.031
flat angles P-C4'-P energy: -48.852
tors. eta vs tors. theta energy: -81.751
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: 9, replica: 10
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -999.851199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.851199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.395335 (E_RNA)
where:
Base-Base interactions energy: -741.700
where: short stacking energy: -308.403
Base-Backbone interact. energy: -1.253
local terms energy: -266.442360
where:
bonds (distance) C4'-P energy: -39.942
bonds (distance) P-C4' energy: -50.423
flat angles C4'-P-C4' energy: -63.879
flat angles P-C4'-P energy: -30.769
tors. eta vs tors. theta energy: -81.429
Dist. restrs. and SS energy: 9.544 (S_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: 441
Temperature: 1.350000
Total energy: -1021.193277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.193277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.923795 (E_RNA)
where:
Base-Base interactions energy: -754.921
where: short stacking energy: -304.519
Base-Backbone interact. energy: -0.018
local terms energy: -269.984816
where:
bonds (distance) C4'-P energy: -47.280
bonds (distance) P-C4' energy: -42.387
flat angles C4'-P-C4' energy: -57.496
flat angles P-C4'-P energy: -41.000
tors. eta vs tors. theta energy: -81.823
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: 1
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1326.671441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.671441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.189818 (E_RNA)
where:
Base-Base interactions energy: -946.657
where: short stacking energy: -383.503
Base-Backbone interact. energy: -1.196
local terms energy: -380.336119
where:
bonds (distance) C4'-P energy: -67.962
bonds (distance) P-C4' energy: -56.308
flat angles C4'-P-C4' energy: -83.676
flat angles P-C4'-P energy: -58.501
tors. eta vs tors. theta energy: -113.890
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1286.981164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.981164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.945859 (E_RNA)
where:
Base-Base interactions energy: -929.530
where: short stacking energy: -376.210
Base-Backbone interact. energy: -1.189
local terms energy: -358.226848
where:
bonds (distance) C4'-P energy: -61.525
bonds (distance) P-C4' energy: -67.451
flat angles C4'-P-C4' energy: -78.315
flat angles P-C4'-P energy: -43.787
tors. eta vs tors. theta energy: -107.149
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: 3, replica: 9
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1238.686142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.686142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.166831 (E_RNA)
where:
Base-Base interactions energy: -868.491
where: short stacking energy: -360.628
Base-Backbone interact. energy: 0.278
local terms energy: -372.953941
where:
bonds (distance) C4'-P energy: -58.972
bonds (distance) P-C4' energy: -67.254
flat angles C4'-P-C4' energy: -75.045
flat angles P-C4'-P energy: -63.549
tors. eta vs tors. theta energy: -108.134
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1200.968939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.968939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.776537 (E_RNA)
where:
Base-Base interactions energy: -849.532
where: short stacking energy: -353.943
Base-Backbone interact. energy: -2.322
local terms energy: -350.922090
where:
bonds (distance) C4'-P energy: -56.047
bonds (distance) P-C4' energy: -62.138
flat angles C4'-P-C4' energy: -82.041
flat angles P-C4'-P energy: -51.925
tors. eta vs tors. theta energy: -98.771
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1196.717721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.717721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.595874 (E_RNA)
where:
Base-Base interactions energy: -842.463
where: short stacking energy: -331.736
Base-Backbone interact. energy: -1.836
local terms energy: -355.447774
where:
bonds (distance) C4'-P energy: -63.493
bonds (distance) P-C4' energy: -60.299
flat angles C4'-P-C4' energy: -77.150
flat angles P-C4'-P energy: -50.090
tors. eta vs tors. theta energy: -104.415
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -1119.497919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.497919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.080915 (E_RNA)
where:
Base-Base interactions energy: -802.066
where: short stacking energy: -322.267
Base-Backbone interact. energy: -2.272
local terms energy: -321.208666
where:
bonds (distance) C4'-P energy: -52.613
bonds (distance) P-C4' energy: -55.753
flat angles C4'-P-C4' energy: -71.931
flat angles P-C4'-P energy: -49.339
tors. eta vs tors. theta energy: -91.573
Dist. restrs. and SS energy: 5.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -1080.656727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.656727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.919472 (E_RNA)
where:
Base-Base interactions energy: -783.913
where: short stacking energy: -311.025
Base-Backbone interact. energy: -1.242
local terms energy: -297.764362
where:
bonds (distance) C4'-P energy: -63.890
bonds (distance) P-C4' energy: -56.509
flat angles C4'-P-C4' energy: -52.421
flat angles P-C4'-P energy: -38.992
tors. eta vs tors. theta energy: -85.951
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -1076.717266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.717266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.939920 (E_RNA)
where:
Base-Base interactions energy: -785.313
where: short stacking energy: -316.505
Base-Backbone interact. energy: 1.482
local terms energy: -294.934621
where:
bonds (distance) C4'-P energy: -45.421
bonds (distance) P-C4' energy: -59.150
flat angles C4'-P-C4' energy: -58.730
flat angles P-C4'-P energy: -41.560
tors. eta vs tors. theta energy: -90.073
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -987.932538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.932538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.560359 (E_RNA)
where:
Base-Base interactions energy: -718.190
where: short stacking energy: -281.339
Base-Backbone interact. energy: 1.437
local terms energy: -278.807401
where:
bonds (distance) C4'-P energy: -49.109
bonds (distance) P-C4' energy: -62.221
flat angles C4'-P-C4' energy: -67.115
flat angles P-C4'-P energy: -37.750
tors. eta vs tors. theta energy: -62.612
Dist. restrs. and SS energy: 7.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -1040.803375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.803375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.970286 (E_RNA)
where:
Base-Base interactions energy: -739.107
where: short stacking energy: -285.129
Base-Backbone interact. energy: -0.757
local terms energy: -304.105729
where:
bonds (distance) C4'-P energy: -51.102
bonds (distance) P-C4' energy: -56.387
flat angles C4'-P-C4' energy: -75.394
flat angles P-C4'-P energy: -36.723
tors. eta vs tors. theta energy: -84.500
Dist. restrs. and SS energy: 3.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1330.546550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.546550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.928403 (E_RNA)
where:
Base-Base interactions energy: -941.239
where: short stacking energy: -392.345
Base-Backbone interact. energy: -0.869
local terms energy: -391.584706
where:
bonds (distance) C4'-P energy: -68.891
bonds (distance) P-C4' energy: -68.337
flat angles C4'-P-C4' energy: -80.178
flat angles P-C4'-P energy: -57.366
tors. eta vs tors. theta energy: -116.813
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1297.706770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.706770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.525347 (E_RNA)
where:
Base-Base interactions energy: -935.010
where: short stacking energy: -373.842
Base-Backbone interact. energy: -2.535
local terms energy: -361.980453
where:
bonds (distance) C4'-P energy: -64.829
bonds (distance) P-C4' energy: -71.324
flat angles C4'-P-C4' energy: -70.604
flat angles P-C4'-P energy: -54.304
tors. eta vs tors. theta energy: -100.919
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1234.268428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.268428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.416689 (E_RNA)
where:
Base-Base interactions energy: -876.471
where: short stacking energy: -370.378
Base-Backbone interact. energy: -2.828
local terms energy: -357.117814
where:
bonds (distance) C4'-P energy: -60.741
bonds (distance) P-C4' energy: -60.542
flat angles C4'-P-C4' energy: -77.228
flat angles P-C4'-P energy: -56.082
tors. eta vs tors. theta energy: -102.525
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: 4, replica: 4
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1200.565872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.565872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.652318 (E_RNA)
where:
Base-Base interactions energy: -868.928
where: short stacking energy: -351.084
Base-Backbone interact. energy: 0.618
local terms energy: -337.061565
where:
bonds (distance) C4'-P energy: -57.530
bonds (distance) P-C4' energy: -66.357
flat angles C4'-P-C4' energy: -65.118
flat angles P-C4'-P energy: -49.385
tors. eta vs tors. theta energy: -98.672
Dist. restrs. and SS energy: 3.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1191.247587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.247587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.112104 (E_RNA)
where:
Base-Base interactions energy: -845.685
where: short stacking energy: -353.382
Base-Backbone interact. energy: -0.914
local terms energy: -346.513215
where:
bonds (distance) C4'-P energy: -65.228
bonds (distance) P-C4' energy: -55.501
flat angles C4'-P-C4' energy: -66.738
flat angles P-C4'-P energy: -58.382
tors. eta vs tors. theta energy: -100.666
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -1114.516468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.516468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.686980 (E_RNA)
where:
Base-Base interactions energy: -819.313
where: short stacking energy: -339.175
Base-Backbone interact. energy: 1.052
local terms energy: -299.290947
where:
bonds (distance) C4'-P energy: -54.159
bonds (distance) P-C4' energy: -58.921
flat angles C4'-P-C4' energy: -59.956
flat angles P-C4'-P energy: -40.282
tors. eta vs tors. theta energy: -85.973
Dist. restrs. and SS energy: 2.171 (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: 443
Temperature: 1.200000
Total energy: -1086.600659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.600659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.352833 (E_RNA)
where:
Base-Base interactions energy: -788.339
where: short stacking energy: -317.321
Base-Backbone interact. energy: -1.659
local terms energy: -299.355425
where:
bonds (distance) C4'-P energy: -46.354
bonds (distance) P-C4' energy: -46.921
flat angles C4'-P-C4' energy: -74.325
flat angles P-C4'-P energy: -51.440
tors. eta vs tors. theta energy: -80.315
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -1093.474320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.474320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.017527 (E_RNA)
where:
Base-Base interactions energy: -785.929
where: short stacking energy: -309.141
Base-Backbone interact. energy: -0.369
local terms energy: -308.720008
where:
bonds (distance) C4'-P energy: -60.767
bonds (distance) P-C4' energy: -55.350
flat angles C4'-P-C4' energy: -62.178
flat angles P-C4'-P energy: -33.077
tors. eta vs tors. theta energy: -97.349
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -998.733430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.733430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.993207 (E_RNA)
where:
Base-Base interactions energy: -736.318
where: short stacking energy: -283.665
Base-Backbone interact. energy: 4.837
local terms energy: -271.511953
where:
bonds (distance) C4'-P energy: -49.914
bonds (distance) P-C4' energy: -39.983
flat angles C4'-P-C4' energy: -66.552
flat angles P-C4'-P energy: -42.427
tors. eta vs tors. theta energy: -72.636
Dist. restrs. and SS energy: 4.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -1025.387482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.387482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.361459 (E_RNA)
where:
Base-Base interactions energy: -733.781
where: short stacking energy: -296.980
Base-Backbone interact. energy: 0.173
local terms energy: -294.753010
where:
bonds (distance) C4'-P energy: -53.706
bonds (distance) P-C4' energy: -55.661
flat angles C4'-P-C4' energy: -62.802
flat angles P-C4'-P energy: -34.887
tors. eta vs tors. theta energy: -87.697
Dist. restrs. and SS energy: 2.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1346.418095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.418095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.169486 (E_RNA)
where:
Base-Base interactions energy: -969.546
where: short stacking energy: -401.352
Base-Backbone interact. energy: -0.822
local terms energy: -377.802411
where:
bonds (distance) C4'-P energy: -68.517
bonds (distance) P-C4' energy: -64.482
flat angles C4'-P-C4' energy: -78.388
flat angles P-C4'-P energy: -51.739
tors. eta vs tors. theta energy: -114.677
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: 2, replica: 3
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1300.734868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.734868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.227165 (E_RNA)
where:
Base-Base interactions energy: -961.138
where: short stacking energy: -386.708
Base-Backbone interact. energy: 1.588
local terms energy: -342.676925
where:
bonds (distance) C4'-P energy: -68.473
bonds (distance) P-C4' energy: -45.120
flat angles C4'-P-C4' energy: -71.298
flat angles P-C4'-P energy: -51.169
tors. eta vs tors. theta energy: -106.617
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1226.962602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.962602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.150259 (E_RNA)
where:
Base-Base interactions energy: -873.133
where: short stacking energy: -358.680
Base-Backbone interact. energy: -1.661
local terms energy: -354.355460
where:
bonds (distance) C4'-P energy: -58.853
bonds (distance) P-C4' energy: -69.360
flat angles C4'-P-C4' energy: -76.441
flat angles P-C4'-P energy: -50.222
tors. eta vs tors. theta energy: -99.480
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: 4, replica: 4
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1184.250915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.250915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.896990 (E_RNA)
where:
Base-Base interactions energy: -844.221
where: short stacking energy: -331.407
Base-Backbone interact. energy: 0.501
local terms energy: -345.021555
where:
bonds (distance) C4'-P energy: -54.976
bonds (distance) P-C4' energy: -59.762
flat angles C4'-P-C4' energy: -78.435
flat angles P-C4'-P energy: -51.700
tors. eta vs tors. theta energy: -100.148
Dist. restrs. and SS energy: 2.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1184.385973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.385973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.015284 (E_RNA)
where:
Base-Base interactions energy: -843.399
where: short stacking energy: -338.651
Base-Backbone interact. energy: -0.102
local terms energy: -343.514654
where:
bonds (distance) C4'-P energy: -64.267
bonds (distance) P-C4' energy: -49.721
flat angles C4'-P-C4' energy: -68.322
flat angles P-C4'-P energy: -56.723
tors. eta vs tors. theta energy: -104.481
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -1117.120006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.120006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.944234 (E_RNA)
where:
Base-Base interactions energy: -788.729
where: short stacking energy: -314.208
Base-Backbone interact. energy: 0.026
local terms energy: -331.565444
where:
bonds (distance) C4'-P energy: -65.768
bonds (distance) P-C4' energy: -64.947
flat angles C4'-P-C4' energy: -68.448
flat angles P-C4'-P energy: -36.911
tors. eta vs tors. theta energy: -95.490
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -1077.262971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.262971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.550281 (E_RNA)
where:
Base-Base interactions energy: -766.526
where: short stacking energy: -303.400
Base-Backbone interact. energy: -2.304
local terms energy: -314.720015
where:
bonds (distance) C4'-P energy: -52.033
bonds (distance) P-C4' energy: -58.769
flat angles C4'-P-C4' energy: -67.607
flat angles P-C4'-P energy: -40.868
tors. eta vs tors. theta energy: -95.443
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -1102.362218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.362218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.141909 (E_RNA)
where:
Base-Base interactions energy: -796.644
where: short stacking energy: -323.065
Base-Backbone interact. energy: -0.275
local terms energy: -308.371801
where:
bonds (distance) C4'-P energy: -61.518
bonds (distance) P-C4' energy: -57.886
flat angles C4'-P-C4' energy: -70.906
flat angles P-C4'-P energy: -33.606
tors. eta vs tors. theta energy: -84.456
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -991.469684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.469684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.128989 (E_RNA)
where:
Base-Base interactions energy: -716.741
where: short stacking energy: -290.262
Base-Backbone interact. energy: -0.319
local terms energy: -277.068776
where:
bonds (distance) C4'-P energy: -46.046
bonds (distance) P-C4' energy: -59.629
flat angles C4'-P-C4' energy: -67.508
flat angles P-C4'-P energy: -28.909
tors. eta vs tors. theta energy: -74.977
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -1017.908503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.908503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.408647 (E_RNA)
where:
Base-Base interactions energy: -720.710
where: short stacking energy: -278.581
Base-Backbone interact. energy: 6.778
local terms energy: -307.476726
where:
bonds (distance) C4'-P energy: -58.761
bonds (distance) P-C4' energy: -61.108
flat angles C4'-P-C4' energy: -57.685
flat angles P-C4'-P energy: -49.362
tors. eta vs tors. theta energy: -80.561
Dist. restrs. and SS energy: 3.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1329.015977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.015977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.353456 (E_RNA)
where:
Base-Base interactions energy: -939.233
where: short stacking energy: -377.394
Base-Backbone interact. energy: 0.975
local terms energy: -393.532859
where:
bonds (distance) C4'-P energy: -72.661
bonds (distance) P-C4' energy: -66.930
flat angles C4'-P-C4' energy: -77.740
flat angles P-C4'-P energy: -61.440
tors. eta vs tors. theta energy: -114.762
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1293.536799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.536799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.304531 (E_RNA)
where:
Base-Base interactions energy: -916.597
where: short stacking energy: -354.819
Base-Backbone interact. energy: -2.756
local terms energy: -376.951767
where:
bonds (distance) C4'-P energy: -63.967
bonds (distance) P-C4' energy: -65.067
flat angles C4'-P-C4' energy: -76.569
flat angles P-C4'-P energy: -57.136
tors. eta vs tors. theta energy: -114.214
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -1221.951452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.951452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.890064 (E_RNA)
where:
Base-Base interactions energy: -856.606
where: short stacking energy: -360.050
Base-Backbone interact. energy: -0.509
local terms energy: -366.775566
where:
bonds (distance) C4'-P energy: -61.614
bonds (distance) P-C4' energy: -59.143
flat angles C4'-P-C4' energy: -83.623
flat angles P-C4'-P energy: -53.526
tors. eta vs tors. theta energy: -108.869
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: 4, replica: 4
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1234.579293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.579293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.869155 (E_RNA)
where:
Base-Base interactions energy: -894.514
where: short stacking energy: -357.715
Base-Backbone interact. energy: -0.527
local terms energy: -341.827895
where:
bonds (distance) C4'-P energy: -67.585
bonds (distance) P-C4' energy: -55.347
flat angles C4'-P-C4' energy: -69.274
flat angles P-C4'-P energy: -45.800
tors. eta vs tors. theta energy: -103.821
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -1189.214125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.214125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.497202 (E_RNA)
where:
Base-Base interactions energy: -842.299
where: short stacking energy: -338.754
Base-Backbone interact. energy: -1.377
local terms energy: -347.820786
where:
bonds (distance) C4'-P energy: -49.892
bonds (distance) P-C4' energy: -62.914
flat angles C4'-P-C4' energy: -79.728
flat angles P-C4'-P energy: -53.477
tors. eta vs tors. theta energy: -101.810
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: 6, replica: 6
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -1143.814221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.814221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.754282 (E_RNA)
where:
Base-Base interactions energy: -833.587
where: short stacking energy: -332.712
Base-Backbone interact. energy: -1.138
local terms energy: -311.029258
where:
bonds (distance) C4'-P energy: -46.368
bonds (distance) P-C4' energy: -58.026
flat angles C4'-P-C4' energy: -69.241
flat angles P-C4'-P energy: -40.594
tors. eta vs tors. theta energy: -96.800
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: 7, replica: 8
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -1096.363896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.363896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.105971 (E_RNA)
where:
Base-Base interactions energy: -780.683
where: short stacking energy: -300.138
Base-Backbone interact. energy: -0.939
local terms energy: -316.483905
where:
bonds (distance) C4'-P energy: -54.692
bonds (distance) P-C4' energy: -58.777
flat angles C4'-P-C4' energy: -71.282
flat angles P-C4'-P energy: -44.051
tors. eta vs tors. theta energy: -87.682
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -1104.556377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.556377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.929125 (E_RNA)
where:
Base-Base interactions energy: -789.652
where: short stacking energy: -311.155
Base-Backbone interact. energy: -1.050
local terms energy: -318.044642
where:
bonds (distance) C4'-P energy: -50.085
bonds (distance) P-C4' energy: -57.614
flat angles C4'-P-C4' energy: -62.979
flat angles P-C4'-P energy: -54.033
tors. eta vs tors. theta energy: -93.333
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.818 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -1014.302138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.302138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.089315 (E_RNA)
where:
Base-Base interactions energy: -719.823
where: short stacking energy: -280.602
Base-Backbone interact. energy: -0.975
local terms energy: -298.291363
where:
bonds (distance) C4'-P energy: -66.407
bonds (distance) P-C4' energy: -50.433
flat angles C4'-P-C4' energy: -66.609
flat angles P-C4'-P energy: -45.159
tors. eta vs tors. theta energy: -69.683
Dist. restrs. and SS energy: 4.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -982.228049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.228049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.928731 (E_RNA)
where:
Base-Base interactions energy: -697.288
where: short stacking energy: -276.214
Base-Backbone interact. energy: 3.396
local terms energy: -297.036388
where:
bonds (distance) C4'-P energy: -64.232
bonds (distance) P-C4' energy: -56.602
flat angles C4'-P-C4' energy: -57.522
flat angles P-C4'-P energy: -43.139
tors. eta vs tors. theta energy: -75.542
Dist. restrs. and SS energy: 8.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1340.209864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.209864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.191290 (E_RNA)
where:
Base-Base interactions energy: -955.427
where: short stacking energy: -385.118
Base-Backbone interact. energy: -2.686
local terms energy: -384.078609
where:
bonds (distance) C4'-P energy: -70.872
bonds (distance) P-C4' energy: -66.141
flat angles C4'-P-C4' energy: -83.762
flat angles P-C4'-P energy: -56.233
tors. eta vs tors. theta energy: -107.071
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1301.805591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.805591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.839746 (E_RNA)
where:
Base-Base interactions energy: -922.354
where: short stacking energy: -382.756
Base-Backbone interact. energy: -0.805
local terms energy: -380.680414
where:
bonds (distance) C4'-P energy: -74.742
bonds (distance) P-C4' energy: -61.319
flat angles C4'-P-C4' energy: -81.014
flat angles P-C4'-P energy: -51.011
tors. eta vs tors. theta energy: -112.595
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1204.549292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.549292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.611482 (E_RNA)
where:
Base-Base interactions energy: -862.767
where: short stacking energy: -365.607
Base-Backbone interact. energy: 0.899
local terms energy: -345.743999
where:
bonds (distance) C4'-P energy: -49.785
bonds (distance) P-C4' energy: -61.638
flat angles C4'-P-C4' energy: -74.636
flat angles P-C4'-P energy: -52.643
tors. eta vs tors. theta energy: -107.042
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1214.644030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.644030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.529105 (E_RNA)
where:
Base-Base interactions energy: -874.844
where: short stacking energy: -362.777
Base-Backbone interact. energy: -0.346
local terms energy: -344.563678
where:
bonds (distance) C4'-P energy: -61.502
bonds (distance) P-C4' energy: -64.989
flat angles C4'-P-C4' energy: -76.816
flat angles P-C4'-P energy: -39.032
tors. eta vs tors. theta energy: -102.224
Dist. restrs. and SS energy: 2.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1166.250295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.250295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.863267 (E_RNA)
where:
Base-Base interactions energy: -823.961
where: short stacking energy: -337.421
Base-Backbone interact. energy: 0.787
local terms energy: -344.688452
where:
bonds (distance) C4'-P energy: -54.082
bonds (distance) P-C4' energy: -66.293
flat angles C4'-P-C4' energy: -69.799
flat angles P-C4'-P energy: -47.568
tors. eta vs tors. theta energy: -106.946
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: 6, replica: 6
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -1125.832973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.832973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.970793 (E_RNA)
where:
Base-Base interactions energy: -805.975
where: short stacking energy: -318.686
Base-Backbone interact. energy: 1.999
local terms energy: -323.994851
where:
bonds (distance) C4'-P energy: -58.691
bonds (distance) P-C4' energy: -66.188
flat angles C4'-P-C4' energy: -62.187
flat angles P-C4'-P energy: -45.391
tors. eta vs tors. theta energy: -91.538
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -1135.433126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.433126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.210596 (E_RNA)
where:
Base-Base interactions energy: -810.329
where: short stacking energy: -327.017
Base-Backbone interact. energy: -1.802
local terms energy: -325.387506
where:
bonds (distance) C4'-P energy: -49.466
bonds (distance) P-C4' energy: -63.981
flat angles C4'-P-C4' energy: -70.718
flat angles P-C4'-P energy: -50.170
tors. eta vs tors. theta energy: -91.052
Dist. restrs. and SS energy: 1.777 (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: 446
Temperature: 1.250000
Total energy: -1079.481710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.481710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.896280 (E_RNA)
where:
Base-Base interactions energy: -788.750
where: short stacking energy: -314.319
Base-Backbone interact. energy: -0.196
local terms energy: -291.950856
where:
bonds (distance) C4'-P energy: -50.093
bonds (distance) P-C4' energy: -45.485
flat angles C4'-P-C4' energy: -61.415
flat angles P-C4'-P energy: -45.796
tors. eta vs tors. theta energy: -89.162
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -1007.746950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.746950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.870555 (E_RNA)
where:
Base-Base interactions energy: -728.450
where: short stacking energy: -292.066
Base-Backbone interact. energy: -0.290
local terms energy: -284.130347
where:
bonds (distance) C4'-P energy: -35.978
bonds (distance) P-C4' energy: -61.172
flat angles C4'-P-C4' energy: -62.779
flat angles P-C4'-P energy: -46.397
tors. eta vs tors. theta energy: -77.805
Dist. restrs. and SS energy: 5.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -1010.497518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.497518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.305042 (E_RNA)
where:
Base-Base interactions energy: -715.227
where: short stacking energy: -285.255
Base-Backbone interact. energy: 0.391
local terms energy: -301.469436
where:
bonds (distance) C4'-P energy: -58.330
bonds (distance) P-C4' energy: -60.139
flat angles C4'-P-C4' energy: -57.248
flat angles P-C4'-P energy: -47.027
tors. eta vs tors. theta energy: -78.726
Dist. restrs. and SS energy: 5.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1331.494024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.494024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.070765 (E_RNA)
where:
Base-Base interactions energy: -952.882
where: short stacking energy: -395.068
Base-Backbone interact. energy: -1.190
local terms energy: -378.998701
where:
bonds (distance) C4'-P energy: -63.090
bonds (distance) P-C4' energy: -71.753
flat angles C4'-P-C4' energy: -77.804
flat angles P-C4'-P energy: -56.898
tors. eta vs tors. theta energy: -109.455
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1315.199757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.199757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.496249 (E_RNA)
where:
Base-Base interactions energy: -930.505
where: short stacking energy: -393.882
Base-Backbone interact. energy: -1.110
local terms energy: -385.880491
where:
bonds (distance) C4'-P energy: -64.232
bonds (distance) P-C4' energy: -77.204
flat angles C4'-P-C4' energy: -73.822
flat angles P-C4'-P energy: -59.370
tors. eta vs tors. theta energy: -111.253
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: 3, replica: 9
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1247.039018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.039018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.416305 (E_RNA)
where:
Base-Base interactions energy: -885.083
where: short stacking energy: -350.131
Base-Backbone interact. energy: -0.359
local terms energy: -362.974363
where:
bonds (distance) C4'-P energy: -67.790
bonds (distance) P-C4' energy: -65.881
flat angles C4'-P-C4' energy: -76.660
flat angles P-C4'-P energy: -54.470
tors. eta vs tors. theta energy: -98.173
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: 447
Temperature: 1.050000
Total energy: -1219.187265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.187265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.492094 (E_RNA)
where:
Base-Base interactions energy: -883.804
where: short stacking energy: -378.080
Base-Backbone interact. energy: -1.120
local terms energy: -335.568063
where:
bonds (distance) C4'-P energy: -57.307
bonds (distance) P-C4' energy: -55.017
flat angles C4'-P-C4' energy: -73.413
flat angles P-C4'-P energy: -47.005
tors. eta vs tors. theta energy: -102.826
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: 5, replica: 4
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -1186.674652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.674652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.248154 (E_RNA)
where:
Base-Base interactions energy: -833.225
where: short stacking energy: -339.716
Base-Backbone interact. energy: 1.573
local terms energy: -362.120463
where:
bonds (distance) C4'-P energy: -72.630
bonds (distance) P-C4' energy: -54.700
flat angles C4'-P-C4' energy: -77.712
flat angles P-C4'-P energy: -59.035
tors. eta vs tors. theta energy: -98.043
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.525 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -1137.550878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.550878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.304614 (E_RNA)
where:
Base-Base interactions energy: -816.795
where: short stacking energy: -339.378
Base-Backbone interact. energy: -0.881
local terms energy: -325.670244
where:
bonds (distance) C4'-P energy: -53.088
bonds (distance) P-C4' energy: -58.376
flat angles C4'-P-C4' energy: -67.081
flat angles P-C4'-P energy: -52.845
tors. eta vs tors. theta energy: -94.280
Dist. restrs. and SS energy: 5.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -1146.287943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.287943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.530431 (E_RNA)
where:
Base-Base interactions energy: -808.875
where: short stacking energy: -333.251
Base-Backbone interact. energy: 0.468
local terms energy: -340.122744
where:
bonds (distance) C4'-P energy: -66.449
bonds (distance) P-C4' energy: -67.754
flat angles C4'-P-C4' energy: -68.415
flat angles P-C4'-P energy: -39.141
tors. eta vs tors. theta energy: -98.363
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -1075.078942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.078942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.331889 (E_RNA)
where:
Base-Base interactions energy: -775.240
where: short stacking energy: -308.263
Base-Backbone interact. energy: -0.647
local terms energy: -302.445099
where:
bonds (distance) C4'-P energy: -45.772
bonds (distance) P-C4' energy: -64.700
flat angles C4'-P-C4' energy: -67.956
flat angles P-C4'-P energy: -30.317
tors. eta vs tors. theta energy: -93.700
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -966.041550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.041550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.655417 (E_RNA)
where:
Base-Base interactions energy: -686.676
where: short stacking energy: -274.282
Base-Backbone interact. energy: 0.469
local terms energy: -289.448058
where:
bonds (distance) C4'-P energy: -45.380
bonds (distance) P-C4' energy: -59.441
flat angles C4'-P-C4' energy: -66.535
flat angles P-C4'-P energy: -42.582
tors. eta vs tors. theta energy: -75.510
Dist. restrs. and SS energy: 9.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -1034.440849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.440849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.464360 (E_RNA)
where:
Base-Base interactions energy: -744.423
where: short stacking energy: -297.025
Base-Backbone interact. energy: -0.143
local terms energy: -291.898971
where:
bonds (distance) C4'-P energy: -53.652
bonds (distance) P-C4' energy: -55.983
flat angles C4'-P-C4' energy: -57.823
flat angles P-C4'-P energy: -42.664
tors. eta vs tors. theta energy: -81.776
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: 1, replica: 3
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1327.494704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.494704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.625281 (E_RNA)
where:
Base-Base interactions energy: -954.669
where: short stacking energy: -374.996
Base-Backbone interact. energy: -0.132
local terms energy: -374.824883
where:
bonds (distance) C4'-P energy: -70.408
bonds (distance) P-C4' energy: -66.510
flat angles C4'-P-C4' energy: -73.729
flat angles P-C4'-P energy: -52.643
tors. eta vs tors. theta energy: -111.533
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1288.337548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.337548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.800535 (E_RNA)
where:
Base-Base interactions energy: -906.832
where: short stacking energy: -366.304
Base-Backbone interact. energy: -0.820
local terms energy: -383.162954
where:
bonds (distance) C4'-P energy: -58.291
bonds (distance) P-C4' energy: -72.570
flat angles C4'-P-C4' energy: -81.287
flat angles P-C4'-P energy: -57.692
tors. eta vs tors. theta energy: -113.323
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1236.771883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.771883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.910983 (E_RNA)
where:
Base-Base interactions energy: -867.977
where: short stacking energy: -365.027
Base-Backbone interact. energy: -1.858
local terms energy: -369.075813
where:
bonds (distance) C4'-P energy: -68.668
bonds (distance) P-C4' energy: -70.092
flat angles C4'-P-C4' energy: -80.868
flat angles P-C4'-P energy: -43.902
tors. eta vs tors. theta energy: -105.546
Dist. restrs. and SS energy: 2.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1206.945528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.945528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.413599 (E_RNA)
where:
Base-Base interactions energy: -866.750
where: short stacking energy: -342.412
Base-Backbone interact. energy: -1.861
local terms energy: -340.802509
where:
bonds (distance) C4'-P energy: -61.920
bonds (distance) P-C4' energy: -61.153
flat angles C4'-P-C4' energy: -66.868
flat angles P-C4'-P energy: -48.717
tors. eta vs tors. theta energy: -102.145
Dist. restrs. and SS energy: 2.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1165.580287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.580287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.810762 (E_RNA)
where:
Base-Base interactions energy: -852.911
where: short stacking energy: -345.367
Base-Backbone interact. energy: -1.731
local terms energy: -315.768874
where:
bonds (distance) C4'-P energy: -50.752
bonds (distance) P-C4' energy: -52.243
flat angles C4'-P-C4' energy: -68.944
flat angles P-C4'-P energy: -48.562
tors. eta vs tors. theta energy: -95.268
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -1149.682711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.682711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.719698 (E_RNA)
where:
Base-Base interactions energy: -823.210
where: short stacking energy: -349.617
Base-Backbone interact. energy: -1.320
local terms energy: -327.636209
where:
bonds (distance) C4'-P energy: -50.475
bonds (distance) P-C4' energy: -64.019
flat angles C4'-P-C4' energy: -68.188
flat angles P-C4'-P energy: -45.970
tors. eta vs tors. theta energy: -98.983
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -1119.923022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.923022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.273648 (E_RNA)
where:
Base-Base interactions energy: -784.748
where: short stacking energy: -323.743
Base-Backbone interact. energy: -1.566
local terms energy: -335.960496
where:
bonds (distance) C4'-P energy: -59.337
bonds (distance) P-C4' energy: -58.631
flat angles C4'-P-C4' energy: -74.089
flat angles P-C4'-P energy: -47.068
tors. eta vs tors. theta energy: -96.836
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: 8, replica: 8
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -1081.496939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.496939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.958967 (E_RNA)
where:
Base-Base interactions energy: -788.827
where: short stacking energy: -322.353
Base-Backbone interact. energy: -1.564
local terms energy: -293.184559
where:
bonds (distance) C4'-P energy: -51.602
bonds (distance) P-C4' energy: -57.509
flat angles C4'-P-C4' energy: -62.066
flat angles P-C4'-P energy: -40.584
tors. eta vs tors. theta energy: -81.423
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -1013.424672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.424672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.987500 (E_RNA)
where:
Base-Base interactions energy: -711.954
where: short stacking energy: -287.969
Base-Backbone interact. energy: 0.954
local terms energy: -306.987514
where:
bonds (distance) C4'-P energy: -55.013
bonds (distance) P-C4' energy: -51.326
flat angles C4'-P-C4' energy: -77.634
flat angles P-C4'-P energy: -48.763
tors. eta vs tors. theta energy: -74.251
Dist. restrs. and SS energy: 4.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -993.065331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.065331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.999937 (E_RNA)
where:
Base-Base interactions energy: -725.233
where: short stacking energy: -289.137
Base-Backbone interact. energy: -0.755
local terms energy: -271.012037
where:
bonds (distance) C4'-P energy: -37.950
bonds (distance) P-C4' energy: -48.738
flat angles C4'-P-C4' energy: -57.756
flat angles P-C4'-P energy: -44.915
tors. eta vs tors. theta energy: -81.654
Dist. restrs. and SS energy: 3.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1318.328426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.328426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.744566 (E_RNA)
where:
Base-Base interactions energy: -949.749
where: short stacking energy: -380.742
Base-Backbone interact. energy: -1.672
local terms energy: -368.323704
where:
bonds (distance) C4'-P energy: -61.806
bonds (distance) P-C4' energy: -65.095
flat angles C4'-P-C4' energy: -74.549
flat angles P-C4'-P energy: -57.411
tors. eta vs tors. theta energy: -109.464
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: 2, replica: 1
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1310.778795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.778795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.221870 (E_RNA)
where:
Base-Base interactions energy: -941.655
where: short stacking energy: -386.772
Base-Backbone interact. energy: -1.159
local terms energy: -370.407791
where:
bonds (distance) C4'-P energy: -68.207
bonds (distance) P-C4' energy: -65.127
flat angles C4'-P-C4' energy: -78.274
flat angles P-C4'-P energy: -47.796
tors. eta vs tors. theta energy: -111.003
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: 3, replica: 9
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1271.268107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.268107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.505333 (E_RNA)
where:
Base-Base interactions energy: -895.913
where: short stacking energy: -376.831
Base-Backbone interact. energy: -1.689
local terms energy: -375.903408
where:
bonds (distance) C4'-P energy: -62.341
bonds (distance) P-C4' energy: -68.000
flat angles C4'-P-C4' energy: -74.890
flat angles P-C4'-P energy: -60.350
tors. eta vs tors. theta energy: -110.322
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -1195.690924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.690924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.198362 (E_RNA)
where:
Base-Base interactions energy: -849.635
where: short stacking energy: -355.021
Base-Backbone interact. energy: -0.324
local terms energy: -348.240017
where:
bonds (distance) C4'-P energy: -57.158
bonds (distance) P-C4' energy: -69.513
flat angles C4'-P-C4' energy: -69.897
flat angles P-C4'-P energy: -45.597
tors. eta vs tors. theta energy: -106.076
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: 5, replica: 4
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -1173.196544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.196544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.112330 (E_RNA)
where:
Base-Base interactions energy: -840.616
where: short stacking energy: -346.433
Base-Backbone interact. energy: -2.405
local terms energy: -333.091619
where:
bonds (distance) C4'-P energy: -58.585
bonds (distance) P-C4' energy: -55.878
flat angles C4'-P-C4' energy: -72.172
flat angles P-C4'-P energy: -45.728
tors. eta vs tors. theta energy: -100.728
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -1139.941317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.941317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.090152 (E_RNA)
where:
Base-Base interactions energy: -820.220
where: short stacking energy: -349.325
Base-Backbone interact. energy: -1.532
local terms energy: -319.337530
where:
bonds (distance) C4'-P energy: -54.134
bonds (distance) P-C4' energy: -72.022
flat angles C4'-P-C4' energy: -69.570
flat angles P-C4'-P energy: -43.503
tors. eta vs tors. theta energy: -80.109
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -1123.417829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.417829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.101744 (E_RNA)
where:
Base-Base interactions energy: -789.971
where: short stacking energy: -310.882
Base-Backbone interact. energy: -1.142
local terms energy: -335.988286
where:
bonds (distance) C4'-P energy: -62.644
bonds (distance) P-C4' energy: -54.351
flat angles C4'-P-C4' energy: -73.171
flat angles P-C4'-P energy: -49.153
tors. eta vs tors. theta energy: -96.669
Dist. restrs. and SS energy: 3.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -1099.322088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.322088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.092572 (E_RNA)
where:
Base-Base interactions energy: -798.200
where: short stacking energy: -316.895
Base-Backbone interact. energy: -0.532
local terms energy: -306.608957
where:
bonds (distance) C4'-P energy: -62.999
bonds (distance) P-C4' energy: -51.451
flat angles C4'-P-C4' energy: -63.663
flat angles P-C4'-P energy: -46.494
tors. eta vs tors. theta energy: -82.001
Dist. restrs. and SS energy: 2.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -966.570493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.570493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.435040 (E_RNA)
where:
Base-Base interactions energy: -740.066
where: short stacking energy: -286.587
Base-Backbone interact. energy: 1.495
local terms energy: -231.864583
where:
bonds (distance) C4'-P energy: -39.880
bonds (distance) P-C4' energy: -40.425
flat angles C4'-P-C4' energy: -48.373
flat angles P-C4'-P energy: -32.565
tors. eta vs tors. theta energy: -70.622
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -1037.766876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.766876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.694367 (E_RNA)
where:
Base-Base interactions energy: -739.475
where: short stacking energy: -285.212
Base-Backbone interact. energy: 1.179
local terms energy: -302.398245
where:
bonds (distance) C4'-P energy: -44.742
bonds (distance) P-C4' energy: -65.199
flat angles C4'-P-C4' energy: -69.871
flat angles P-C4'-P energy: -39.898
tors. eta vs tors. theta energy: -82.688
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1327.500679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.500679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.739325 (E_RNA)
where:
Base-Base interactions energy: -936.204
where: short stacking energy: -395.718
Base-Backbone interact. energy: -1.182
local terms energy: -392.352741
where:
bonds (distance) C4'-P energy: -66.588
bonds (distance) P-C4' energy: -66.154
flat angles C4'-P-C4' energy: -81.153
flat angles P-C4'-P energy: -61.229
tors. eta vs tors. theta energy: -117.230
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1306.858102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.858102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.567840 (E_RNA)
where:
Base-Base interactions energy: -942.478
where: short stacking energy: -376.040
Base-Backbone interact. energy: -0.825
local terms energy: -365.264892
where:
bonds (distance) C4'-P energy: -61.260
bonds (distance) P-C4' energy: -65.573
flat angles C4'-P-C4' energy: -78.881
flat angles P-C4'-P energy: -49.162
tors. eta vs tors. theta energy: -110.390
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1242.264199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.264199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.802317 (E_RNA)
where:
Base-Base interactions energy: -897.196
where: short stacking energy: -371.362
Base-Backbone interact. energy: -0.633
local terms energy: -345.974051
where:
bonds (distance) C4'-P energy: -47.135
bonds (distance) P-C4' energy: -67.626
flat angles C4'-P-C4' energy: -71.867
flat angles P-C4'-P energy: -56.705
tors. eta vs tors. theta energy: -102.640
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -1230.869430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.869430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.005023 (E_RNA)
where:
Base-Base interactions energy: -889.590
where: short stacking energy: -370.368
Base-Backbone interact. energy: -1.418
local terms energy: -342.997210
where:
bonds (distance) C4'-P energy: -49.720
bonds (distance) P-C4' energy: -58.745
flat angles C4'-P-C4' energy: -79.532
flat angles P-C4'-P energy: -47.920
tors. eta vs tors. theta energy: -107.081
Dist. restrs. and SS energy: 3.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -1183.883832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.883832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.910710 (E_RNA)
where:
Base-Base interactions energy: -827.315
where: short stacking energy: -333.426
Base-Backbone interact. energy: -0.016
local terms energy: -358.579881
where:
bonds (distance) C4'-P energy: -67.456
bonds (distance) P-C4' energy: -73.336
flat angles C4'-P-C4' energy: -74.536
flat angles P-C4'-P energy: -44.955
tors. eta vs tors. theta energy: -98.298
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -1181.943156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.943156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.819235 (E_RNA)
where:
Base-Base interactions energy: -841.276
where: short stacking energy: -352.319
Base-Backbone interact. energy: 0.790
local terms energy: -342.333336
where:
bonds (distance) C4'-P energy: -59.914
bonds (distance) P-C4' energy: -52.384
flat angles C4'-P-C4' energy: -74.009
flat angles P-C4'-P energy: -48.189
tors. eta vs tors. theta energy: -107.838
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -1113.852606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.852606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.807559 (E_RNA)
where:
Base-Base interactions energy: -798.773
where: short stacking energy: -330.075
Base-Backbone interact. energy: -0.648
local terms energy: -319.169734
where:
bonds (distance) C4'-P energy: -55.134
bonds (distance) P-C4' energy: -65.762
flat angles C4'-P-C4' energy: -68.675
flat angles P-C4'-P energy: -37.060
tors. eta vs tors. theta energy: -92.538
Dist. restrs. and SS energy: 2.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -1089.133745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.133745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.588958 (E_RNA)
where:
Base-Base interactions energy: -776.152
where: short stacking energy: -309.653
Base-Backbone interact. energy: 0.708
local terms energy: -315.144577
where:
bonds (distance) C4'-P energy: -55.717
bonds (distance) P-C4' energy: -54.786
flat angles C4'-P-C4' energy: -70.847
flat angles P-C4'-P energy: -42.938
tors. eta vs tors. theta energy: -90.856
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -1059.546989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.546989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.053704 (E_RNA)
where:
Base-Base interactions energy: -753.997
where: short stacking energy: -312.840
Base-Backbone interact. energy: 0.589
local terms energy: -309.645648
where:
bonds (distance) C4'-P energy: -55.900
bonds (distance) P-C4' energy: -60.657
flat angles C4'-P-C4' energy: -70.838
flat angles P-C4'-P energy: -38.349
tors. eta vs tors. theta energy: -83.902
Dist. restrs. and SS energy: 3.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -955.316651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.316651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.425009 (E_RNA)
where:
Base-Base interactions energy: -694.535
where: short stacking energy: -270.090
Base-Backbone interact. energy: -1.193
local terms energy: -264.696467
where:
bonds (distance) C4'-P energy: -53.305
bonds (distance) P-C4' energy: -47.339
flat angles C4'-P-C4' energy: -56.364
flat angles P-C4'-P energy: -36.241
tors. eta vs tors. theta energy: -71.448
Dist. restrs. and SS energy: 5.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1323.898178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.898178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.131038 (E_RNA)
where:
Base-Base interactions energy: -931.900
where: short stacking energy: -385.781
Base-Backbone interact. energy: -1.178
local terms energy: -393.130663
where:
bonds (distance) C4'-P energy: -69.533
bonds (distance) P-C4' energy: -69.117
flat angles C4'-P-C4' energy: -80.826
flat angles P-C4'-P energy: -63.923
tors. eta vs tors. theta energy: -109.731
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1313.993134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.993134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.996849 (E_RNA)
where:
Base-Base interactions energy: -954.985
where: short stacking energy: -379.001
Base-Backbone interact. energy: 1.035
local terms energy: -361.046778
where:
bonds (distance) C4'-P energy: -69.113
bonds (distance) P-C4' energy: -57.118
flat angles C4'-P-C4' energy: -69.011
flat angles P-C4'-P energy: -56.192
tors. eta vs tors. theta energy: -109.614
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: 3, replica: 9
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -1243.408171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.408171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.724418 (E_RNA)
where:
Base-Base interactions energy: -878.789
where: short stacking energy: -370.426
Base-Backbone interact. energy: -1.060
local terms energy: -364.876006
where:
bonds (distance) C4'-P energy: -57.996
bonds (distance) P-C4' energy: -63.557
flat angles C4'-P-C4' energy: -80.935
flat angles P-C4'-P energy: -53.826
tors. eta vs tors. theta energy: -108.562
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -1213.557367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.557367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.127883 (E_RNA)
where:
Base-Base interactions energy: -878.077
where: short stacking energy: -353.382
Base-Backbone interact. energy: -0.651
local terms energy: -336.399520
where:
bonds (distance) C4'-P energy: -57.174
bonds (distance) P-C4' energy: -56.269
flat angles C4'-P-C4' energy: -80.346
flat angles P-C4'-P energy: -43.239
tors. eta vs tors. theta energy: -99.371
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: 5, replica: 4
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -1151.266617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.266617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.686416 (E_RNA)
where:
Base-Base interactions energy: -820.801
where: short stacking energy: -342.561
Base-Backbone interact. energy: -1.337
local terms energy: -331.548765
where:
bonds (distance) C4'-P energy: -59.034
bonds (distance) P-C4' energy: -61.848
flat angles C4'-P-C4' energy: -72.024
flat angles P-C4'-P energy: -43.209
tors. eta vs tors. theta energy: -95.433
Dist. restrs. and SS energy: 2.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -1162.783929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.783929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.139918 (E_RNA)
where:
Base-Base interactions energy: -826.805
where: short stacking energy: -338.417
Base-Backbone interact. energy: -0.267
local terms energy: -337.946625
where:
bonds (distance) C4'-P energy: -57.274
bonds (distance) P-C4' energy: -70.426
flat angles C4'-P-C4' energy: -68.891
flat angles P-C4'-P energy: -48.275
tors. eta vs tors. theta energy: -93.079
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -1087.191319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.191319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.178180 (E_RNA)
where:
Base-Base interactions energy: -795.022
where: short stacking energy: -324.045
Base-Backbone interact. energy: -1.233
local terms energy: -292.923113
where:
bonds (distance) C4'-P energy: -54.449
bonds (distance) P-C4' energy: -56.683
flat angles C4'-P-C4' energy: -57.427
flat angles P-C4'-P energy: -39.215
tors. eta vs tors. theta energy: -85.149
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -1097.814301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.814301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.677580 (E_RNA)
where:
Base-Base interactions energy: -793.784
where: short stacking energy: -316.290
Base-Backbone interact. energy: -0.330
local terms energy: -306.563268
where:
bonds (distance) C4'-P energy: -47.100
bonds (distance) P-C4' energy: -62.129
flat angles C4'-P-C4' energy: -62.308
flat angles P-C4'-P energy: -49.730
tors. eta vs tors. theta energy: -85.296
Dist. restrs. and SS energy: 2.863 (S_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: 451
Temperature: 1.300000
Total energy: -1056.782494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.782494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.457615 (E_RNA)
where:
Base-Base interactions energy: -758.933
where: short stacking energy: -306.678
Base-Backbone interact. energy: 1.749
local terms energy: -302.273099
where:
bonds (distance) C4'-P energy: -51.250
bonds (distance) P-C4' energy: -61.518
flat angles C4'-P-C4' energy: -69.445
flat angles P-C4'-P energy: -36.581
tors. eta vs tors. theta energy: -83.479
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: 10, replica: 10
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -970.129955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.129955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.392056 (E_RNA)
where:
Base-Base interactions energy: -693.630
where: short stacking energy: -273.983
Base-Backbone interact. energy: 4.870
local terms energy: -286.631927
where:
bonds (distance) C4'-P energy: -48.564
bonds (distance) P-C4' energy: -66.856
flat angles C4'-P-C4' energy: -53.050
flat angles P-C4'-P energy: -46.941
tors. eta vs tors. theta energy: -71.221
Dist. restrs. and SS energy: 5.262 (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: 1
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1322.365581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.365581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.355527 (E_RNA)
where:
Base-Base interactions energy: -924.877
where: short stacking energy: -393.932
Base-Backbone interact. energy: -1.638
local terms energy: -398.840701
where:
bonds (distance) C4'-P energy: -66.669
bonds (distance) P-C4' energy: -78.324
flat angles C4'-P-C4' energy: -81.026
flat angles P-C4'-P energy: -58.331
tors. eta vs tors. theta energy: -114.491
Dist. restrs. and SS energy: 2.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1314.380666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.380666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.110740 (E_RNA)
where:
Base-Base interactions energy: -938.837
where: short stacking energy: -380.418
Base-Backbone interact. energy: 0.847
local terms energy: -383.121352
where:
bonds (distance) C4'-P energy: -68.327
bonds (distance) P-C4' energy: -67.300
flat angles C4'-P-C4' energy: -74.686
flat angles P-C4'-P energy: -64.500
tors. eta vs tors. theta energy: -108.307
Dist. restrs. and SS energy: 6.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1217.293055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.293055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.263929 (E_RNA)
where:
Base-Base interactions energy: -859.423
where: short stacking energy: -358.395
Base-Backbone interact. energy: -0.343
local terms energy: -359.498496
where:
bonds (distance) C4'-P energy: -67.660
bonds (distance) P-C4' energy: -67.682
flat angles C4'-P-C4' energy: -74.760
flat angles P-C4'-P energy: -40.738
tors. eta vs tors. theta energy: -108.658
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1207.806008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.806008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.321552 (E_RNA)
where:
Base-Base interactions energy: -855.527
where: short stacking energy: -339.807
Base-Backbone interact. energy: -1.161
local terms energy: -354.633399
where:
bonds (distance) C4'-P energy: -59.557
bonds (distance) P-C4' energy: -73.157
flat angles C4'-P-C4' energy: -74.335
flat angles P-C4'-P energy: -53.848
tors. eta vs tors. theta energy: -93.736
Dist. restrs. and SS energy: 3.516 (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: 5
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -1198.057296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.057296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.485933 (E_RNA)
where:
Base-Base interactions energy: -862.711
where: short stacking energy: -354.925
Base-Backbone interact. energy: -1.896
local terms energy: -336.879322
where:
bonds (distance) C4'-P energy: -64.587
bonds (distance) P-C4' energy: -69.477
flat angles C4'-P-C4' energy: -65.098
flat angles P-C4'-P energy: -40.994
tors. eta vs tors. theta energy: -96.724
Dist. restrs. and SS energy: 3.429 (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: 4
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -1146.423841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.423841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.260711 (E_RNA)
where:
Base-Base interactions energy: -804.883
where: short stacking energy: -322.846
Base-Backbone interact. energy: 0.582
local terms energy: -344.959708
where:
bonds (distance) C4'-P energy: -50.789
bonds (distance) P-C4' energy: -71.776
flat angles C4'-P-C4' energy: -70.323
flat angles P-C4'-P energy: -55.356
tors. eta vs tors. theta energy: -96.716
Dist. restrs. and SS energy: 2.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -1099.252287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.252287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.931038 (E_RNA)
where:
Base-Base interactions energy: -795.999
where: short stacking energy: -327.625
Base-Backbone interact. energy: 0.462
local terms energy: -306.393977
where:
bonds (distance) C4'-P energy: -53.708
bonds (distance) P-C4' energy: -49.727
flat angles C4'-P-C4' energy: -74.501
flat angles P-C4'-P energy: -34.823
tors. eta vs tors. theta energy: -93.635
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -1110.366429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.366429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.155214 (E_RNA)
where:
Base-Base interactions energy: -786.625
where: short stacking energy: -329.173
Base-Backbone interact. energy: 2.060
local terms energy: -329.268096
where:
bonds (distance) C4'-P energy: -57.704
bonds (distance) P-C4' energy: -58.780
flat angles C4'-P-C4' energy: -69.554
flat angles P-C4'-P energy: -47.828
tors. eta vs tors. theta energy: -95.402
Dist. restrs. and SS energy: 2.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -1066.673054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.673054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.404802 (E_RNA)
where:
Base-Base interactions energy: -778.516
where: short stacking energy: -304.420
Base-Backbone interact. energy: -0.236
local terms energy: -290.653406
where:
bonds (distance) C4'-P energy: -51.587
bonds (distance) P-C4' energy: -40.041
flat angles C4'-P-C4' energy: -66.217
flat angles P-C4'-P energy: -43.745
tors. eta vs tors. theta energy: -89.063
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -977.754799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.754799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.618979 (E_RNA)
where:
Base-Base interactions energy: -693.259
where: short stacking energy: -276.442
Base-Backbone interact. energy: 3.440
local terms energy: -293.799695
where:
bonds (distance) C4'-P energy: -58.318
bonds (distance) P-C4' energy: -56.659
flat angles C4'-P-C4' energy: -64.572
flat angles P-C4'-P energy: -43.613
tors. eta vs tors. theta energy: -70.637
Dist. restrs. and SS energy: 5.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1309.901554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.901554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.638356 (E_RNA)
where:
Base-Base interactions energy: -929.956
where: short stacking energy: -392.032
Base-Backbone interact. energy: -0.828
local terms energy: -380.854618
where:
bonds (distance) C4'-P energy: -59.124
bonds (distance) P-C4' energy: -72.854
flat angles C4'-P-C4' energy: -75.692
flat angles P-C4'-P energy: -56.868
tors. eta vs tors. theta energy: -116.316
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: 2, replica: 3
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1296.055970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.055970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.342433 (E_RNA)
where:
Base-Base interactions energy: -928.798
where: short stacking energy: -387.272
Base-Backbone interact. energy: -2.644
local terms energy: -370.900169
where:
bonds (distance) C4'-P energy: -61.692
bonds (distance) P-C4' energy: -73.508
flat angles C4'-P-C4' energy: -71.790
flat angles P-C4'-P energy: -52.833
tors. eta vs tors. theta energy: -111.077
Dist. restrs. and SS energy: 6.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1250.587504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.587504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.737258 (E_RNA)
where:
Base-Base interactions energy: -893.816
where: short stacking energy: -353.738
Base-Backbone interact. energy: 1.682
local terms energy: -359.602934
where:
bonds (distance) C4'-P energy: -57.657
bonds (distance) P-C4' energy: -70.721
flat angles C4'-P-C4' energy: -77.778
flat angles P-C4'-P energy: -46.988
tors. eta vs tors. theta energy: -106.460
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: 7
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -1206.742675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.742675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.931248 (E_RNA)
where:
Base-Base interactions energy: -860.334
where: short stacking energy: -353.521
Base-Backbone interact. energy: -0.884
local terms energy: -347.713189
where:
bonds (distance) C4'-P energy: -65.072
bonds (distance) P-C4' energy: -63.075
flat angles C4'-P-C4' energy: -76.566
flat angles P-C4'-P energy: -46.424
tors. eta vs tors. theta energy: -96.576
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: 5, replica: 5
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -1191.178823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.178823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.851146 (E_RNA)
where:
Base-Base interactions energy: -843.824
where: short stacking energy: -354.447
Base-Backbone interact. energy: -1.084
local terms energy: -347.943036
where:
bonds (distance) C4'-P energy: -57.229
bonds (distance) P-C4' energy: -63.106
flat angles C4'-P-C4' energy: -66.492
flat angles P-C4'-P energy: -51.424
tors. eta vs tors. theta energy: -109.692
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -1145.221807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.221807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.973975 (E_RNA)
where:
Base-Base interactions energy: -815.328
where: short stacking energy: -329.081
Base-Backbone interact. energy: -0.449
local terms energy: -331.196910
where:
bonds (distance) C4'-P energy: -61.029
bonds (distance) P-C4' energy: -47.829
flat angles C4'-P-C4' energy: -76.529
flat angles P-C4'-P energy: -56.097
tors. eta vs tors. theta energy: -89.713
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -1164.090470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.090470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.776745 (E_RNA)
where:
Base-Base interactions energy: -822.889
where: short stacking energy: -340.894
Base-Backbone interact. energy: -1.406
local terms energy: -344.939387
where:
bonds (distance) C4'-P energy: -66.770
bonds (distance) P-C4' energy: -62.881
flat angles C4'-P-C4' energy: -62.896
flat angles P-C4'-P energy: -52.221
tors. eta vs tors. theta energy: -100.171
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.457 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -1118.304367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.304367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.735760 (E_RNA)
where:
Base-Base interactions energy: -805.771
where: short stacking energy: -319.820
Base-Backbone interact. energy: -1.173
local terms energy: -312.791924
where:
bonds (distance) C4'-P energy: -68.704
bonds (distance) P-C4' energy: -54.492
flat angles C4'-P-C4' energy: -58.613
flat angles P-C4'-P energy: -39.594
tors. eta vs tors. theta energy: -91.389
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -1065.370523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.370523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.585256 (E_RNA)
where:
Base-Base interactions energy: -764.445
where: short stacking energy: -315.615
Base-Backbone interact. energy: -1.037
local terms energy: -302.103359
where:
bonds (distance) C4'-P energy: -49.343
bonds (distance) P-C4' energy: -49.297
flat angles C4'-P-C4' energy: -63.508
flat angles P-C4'-P energy: -42.025
tors. eta vs tors. theta energy: -97.930
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: 10, replica: 10
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -1007.229700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.229700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.378281 (E_RNA)
where:
Base-Base interactions energy: -728.439
where: short stacking energy: -308.029
Base-Backbone interact. energy: 2.943
local terms energy: -283.882297
where:
bonds (distance) C4'-P energy: -61.299
bonds (distance) P-C4' energy: -42.783
flat angles C4'-P-C4' energy: -64.892
flat angles P-C4'-P energy: -37.494
tors. eta vs tors. theta energy: -77.415
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1325.287562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.287562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.013043 (E_RNA)
where:
Base-Base interactions energy: -952.608
where: short stacking energy: -387.139
Base-Backbone interact. energy: 0.217
local terms energy: -375.621716
where:
bonds (distance) C4'-P energy: -67.616
bonds (distance) P-C4' energy: -72.156
flat angles C4'-P-C4' energy: -78.635
flat angles P-C4'-P energy: -48.459
tors. eta vs tors. theta energy: -108.755
Dist. restrs. and SS energy: 2.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1298.072773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.072773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.103843 (E_RNA)
where:
Base-Base interactions energy: -928.435
where: short stacking energy: -368.630
Base-Backbone interact. energy: 1.649
local terms energy: -373.318070
where:
bonds (distance) C4'-P energy: -73.490
bonds (distance) P-C4' energy: -66.174
flat angles C4'-P-C4' energy: -74.778
flat angles P-C4'-P energy: -49.107
tors. eta vs tors. theta energy: -109.770
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1253.108234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.108234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.574256 (E_RNA)
where:
Base-Base interactions energy: -886.375
where: short stacking energy: -357.304
Base-Backbone interact. energy: 1.577
local terms energy: -369.776670
where:
bonds (distance) C4'-P energy: -64.517
bonds (distance) P-C4' energy: -62.007
flat angles C4'-P-C4' energy: -80.843
flat angles P-C4'-P energy: -59.154
tors. eta vs tors. theta energy: -103.255
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -1170.509839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.509839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.948125 (E_RNA)
where:
Base-Base interactions energy: -859.175
where: short stacking energy: -363.812
Base-Backbone interact. energy: 1.180
local terms energy: -315.952471
where:
bonds (distance) C4'-P energy: -60.154
bonds (distance) P-C4' energy: -43.596
flat angles C4'-P-C4' energy: -70.456
flat angles P-C4'-P energy: -45.595
tors. eta vs tors. theta energy: -96.151
Dist. restrs. and SS energy: 3.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -1197.970761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.970761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.530195 (E_RNA)
where:
Base-Base interactions energy: -849.747
where: short stacking energy: -357.101
Base-Backbone interact. energy: -0.800
local terms energy: -349.983299
where:
bonds (distance) C4'-P energy: -59.884
bonds (distance) P-C4' energy: -62.527
flat angles C4'-P-C4' energy: -76.972
flat angles P-C4'-P energy: -46.503
tors. eta vs tors. theta energy: -104.097
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -1140.936626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.936626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.195943 (E_RNA)
where:
Base-Base interactions energy: -799.146
where: short stacking energy: -335.701
Base-Backbone interact. energy: 0.293
local terms energy: -346.342741
where:
bonds (distance) C4'-P energy: -60.796
bonds (distance) P-C4' energy: -68.597
flat angles C4'-P-C4' energy: -72.285
flat angles P-C4'-P energy: -50.625
tors. eta vs tors. theta energy: -94.039
Dist. restrs. and SS energy: 4.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -1112.265626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.265626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.798598 (E_RNA)
where:
Base-Base interactions energy: -786.247
where: short stacking energy: -318.039
Base-Backbone interact. energy: 1.253
local terms energy: -330.636680
where:
bonds (distance) C4'-P energy: -59.556
bonds (distance) P-C4' energy: -57.252
flat angles C4'-P-C4' energy: -80.385
flat angles P-C4'-P energy: -38.969
tors. eta vs tors. theta energy: -94.474
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -1108.859022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.859022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.207375 (E_RNA)
where:
Base-Base interactions energy: -807.820
where: short stacking energy: -328.686
Base-Backbone interact. energy: -0.753
local terms energy: -301.827572
where:
bonds (distance) C4'-P energy: -62.477
bonds (distance) P-C4' energy: -47.912
flat angles C4'-P-C4' energy: -70.727
flat angles P-C4'-P energy: -35.704
tors. eta vs tors. theta energy: -85.007
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -1085.615185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.615185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.931014 (E_RNA)
where:
Base-Base interactions energy: -774.225
where: short stacking energy: -319.730
Base-Backbone interact. energy: 3.513
local terms energy: -316.218871
where:
bonds (distance) C4'-P energy: -64.214
bonds (distance) P-C4' energy: -50.729
flat angles C4'-P-C4' energy: -66.595
flat angles P-C4'-P energy: -39.888
tors. eta vs tors. theta energy: -94.794
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: 10, replica: 10
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -962.156355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.156355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.679256 (E_RNA)
where:
Base-Base interactions energy: -709.216
where: short stacking energy: -270.377
Base-Backbone interact. energy: 0.364
local terms energy: -257.827389
where:
bonds (distance) C4'-P energy: -37.406
bonds (distance) P-C4' energy: -48.729
flat angles C4'-P-C4' energy: -69.495
flat angles P-C4'-P energy: -33.530
tors. eta vs tors. theta energy: -68.668
Dist. restrs. and SS energy: 4.523 (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: 1
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1304.982406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.982406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.172877 (E_RNA)
where:
Base-Base interactions energy: -935.253
where: short stacking energy: -367.828
Base-Backbone interact. energy: -1.019
local terms energy: -372.235187
where:
bonds (distance) C4'-P energy: -55.875
bonds (distance) P-C4' energy: -72.857
flat angles C4'-P-C4' energy: -81.660
flat angles P-C4'-P energy: -52.512
tors. eta vs tors. theta energy: -109.331
Dist. restrs. and SS energy: 3.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1290.097854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.097854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.860115 (E_RNA)
where:
Base-Base interactions energy: -936.553
where: short stacking energy: -371.684
Base-Backbone interact. energy: -3.308
local terms energy: -351.999153
where:
bonds (distance) C4'-P energy: -64.800
bonds (distance) P-C4' energy: -64.170
flat angles C4'-P-C4' energy: -76.101
flat angles P-C4'-P energy: -45.804
tors. eta vs tors. theta energy: -101.125
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -1253.882101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.882101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.124716 (E_RNA)
where:
Base-Base interactions energy: -905.034
where: short stacking energy: -377.817
Base-Backbone interact. energy: -0.324
local terms energy: -350.765951
where:
bonds (distance) C4'-P energy: -63.482
bonds (distance) P-C4' energy: -59.926
flat angles C4'-P-C4' energy: -71.851
flat angles P-C4'-P energy: -51.676
tors. eta vs tors. theta energy: -103.830
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: 4, replica: 5
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1235.761935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.761935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.065738 (E_RNA)
where:
Base-Base interactions energy: -901.907
where: short stacking energy: -355.778
Base-Backbone interact. energy: 1.834
local terms energy: -336.992298
where:
bonds (distance) C4'-P energy: -58.041
bonds (distance) P-C4' energy: -59.075
flat angles C4'-P-C4' energy: -75.980
flat angles P-C4'-P energy: -44.752
tors. eta vs tors. theta energy: -99.146
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -1178.527471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.527471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.764958 (E_RNA)
where:
Base-Base interactions energy: -842.196
where: short stacking energy: -342.972
Base-Backbone interact. energy: 0.174
local terms energy: -339.612726
where:
bonds (distance) C4'-P energy: -69.788
bonds (distance) P-C4' energy: -59.433
flat angles C4'-P-C4' energy: -69.772
flat angles P-C4'-P energy: -45.731
tors. eta vs tors. theta energy: -94.888
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -1145.244916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.244916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.989035 (E_RNA)
where:
Base-Base interactions energy: -827.651
where: short stacking energy: -337.743
Base-Backbone interact. energy: 0.820
local terms energy: -320.158382
where:
bonds (distance) C4'-P energy: -49.167
bonds (distance) P-C4' energy: -69.014
flat angles C4'-P-C4' energy: -69.477
flat angles P-C4'-P energy: -38.321
tors. eta vs tors. theta energy: -94.179
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -1076.964601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.964601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.074740 (E_RNA)
where:
Base-Base interactions energy: -801.779
where: short stacking energy: -317.370
Base-Backbone interact. energy: -1.678
local terms energy: -277.533690
where:
bonds (distance) C4'-P energy: -52.058
bonds (distance) P-C4' energy: -48.174
flat angles C4'-P-C4' energy: -58.549
flat angles P-C4'-P energy: -37.154
tors. eta vs tors. theta energy: -81.599
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -1076.455674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.455674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.758978 (E_RNA)
where:
Base-Base interactions energy: -782.969
where: short stacking energy: -315.447
Base-Backbone interact. energy: -0.990
local terms energy: -297.619784
where:
bonds (distance) C4'-P energy: -49.505
bonds (distance) P-C4' energy: -55.269
flat angles C4'-P-C4' energy: -68.715
flat angles P-C4'-P energy: -35.916
tors. eta vs tors. theta energy: -88.215
Dist. restrs. and SS energy: 4.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -1065.132897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.132897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.040819 (E_RNA)
where:
Base-Base interactions energy: -752.868
where: short stacking energy: -305.193
Base-Backbone interact. energy: -0.343
local terms energy: -317.830712
where:
bonds (distance) C4'-P energy: -64.340
bonds (distance) P-C4' energy: -54.993
flat angles C4'-P-C4' energy: -61.815
flat angles P-C4'-P energy: -47.929
tors. eta vs tors. theta energy: -88.753
Dist. restrs. and SS energy: 5.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -974.581706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.581706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.378304 (E_RNA)
where:
Base-Base interactions energy: -715.686
where: short stacking energy: -294.948
Base-Backbone interact. energy: 3.836
local terms energy: -268.528200
where:
bonds (distance) C4'-P energy: -46.890
bonds (distance) P-C4' energy: -44.298
flat angles C4'-P-C4' energy: -65.143
flat angles P-C4'-P energy: -41.905
tors. eta vs tors. theta energy: -70.292
Dist. restrs. and SS energy: 5.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1311.441071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.441071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.115050 (E_RNA)
where:
Base-Base interactions energy: -937.337
where: short stacking energy: -375.533
Base-Backbone interact. energy: -1.628
local terms energy: -374.150234
where:
bonds (distance) C4'-P energy: -67.369
bonds (distance) P-C4' energy: -68.886
flat angles C4'-P-C4' energy: -77.202
flat angles P-C4'-P energy: -56.719
tors. eta vs tors. theta energy: -103.975
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1286.986786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.986786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.631374 (E_RNA)
where:
Base-Base interactions energy: -911.038
where: short stacking energy: -351.252
Base-Backbone interact. energy: -0.110
local terms energy: -378.483175
where:
bonds (distance) C4'-P energy: -68.250
bonds (distance) P-C4' energy: -69.669
flat angles C4'-P-C4' energy: -74.410
flat angles P-C4'-P energy: -59.702
tors. eta vs tors. theta energy: -106.452
Dist. restrs. and SS energy: 2.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1239.537097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.537097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.456760 (E_RNA)
where:
Base-Base interactions energy: -873.890
where: short stacking energy: -367.590
Base-Backbone interact. energy: 0.395
local terms energy: -367.961893
where:
bonds (distance) C4'-P energy: -62.439
bonds (distance) P-C4' energy: -73.738
flat angles C4'-P-C4' energy: -75.057
flat angles P-C4'-P energy: -46.686
tors. eta vs tors. theta energy: -110.042
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: 4, replica: 9
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1222.437575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.437575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.051285 (E_RNA)
where:
Base-Base interactions energy: -880.644
where: short stacking energy: -368.904
Base-Backbone interact. energy: -1.099
local terms energy: -342.308283
where:
bonds (distance) C4'-P energy: -66.875
bonds (distance) P-C4' energy: -55.496
flat angles C4'-P-C4' energy: -69.097
flat angles P-C4'-P energy: -44.931
tors. eta vs tors. theta energy: -105.909
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: 5, replica: 8
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -1142.774318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.774318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.182806 (E_RNA)
where:
Base-Base interactions energy: -814.861
where: short stacking energy: -328.031
Base-Backbone interact. energy: -0.829
local terms energy: -329.492506
where:
bonds (distance) C4'-P energy: -48.218
bonds (distance) P-C4' energy: -59.451
flat angles C4'-P-C4' energy: -72.615
flat angles P-C4'-P energy: -54.083
tors. eta vs tors. theta energy: -95.124
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -1132.689393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.689393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.112732 (E_RNA)
where:
Base-Base interactions energy: -806.378
where: short stacking energy: -334.027
Base-Backbone interact. energy: -0.706
local terms energy: -330.029545
where:
bonds (distance) C4'-P energy: -50.236
bonds (distance) P-C4' energy: -67.694
flat angles C4'-P-C4' energy: -71.582
flat angles P-C4'-P energy: -43.495
tors. eta vs tors. theta energy: -97.023
Dist. restrs. and SS energy: 4.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -1118.398057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.398057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.465658 (E_RNA)
where:
Base-Base interactions energy: -807.917
where: short stacking energy: -324.856
Base-Backbone interact. energy: -0.442
local terms energy: -312.107481
where:
bonds (distance) C4'-P energy: -61.686
bonds (distance) P-C4' energy: -49.234
flat angles C4'-P-C4' energy: -70.639
flat angles P-C4'-P energy: -38.605
tors. eta vs tors. theta energy: -91.943
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -1047.298240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.298240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.749398 (E_RNA)
where:
Base-Base interactions energy: -753.187
where: short stacking energy: -291.066
Base-Backbone interact. energy: -0.834
local terms energy: -296.727926
where:
bonds (distance) C4'-P energy: -66.466
bonds (distance) P-C4' energy: -59.474
flat angles C4'-P-C4' energy: -59.502
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -86.572
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: 9, replica: 10
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -1018.368399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.368399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.320268 (E_RNA)
where:
Base-Base interactions energy: -738.098
where: short stacking energy: -295.547
Base-Backbone interact. energy: 1.831
local terms energy: -286.054243
where:
bonds (distance) C4'-P energy: -58.394
bonds (distance) P-C4' energy: -43.819
flat angles C4'-P-C4' energy: -66.908
flat angles P-C4'-P energy: -41.537
tors. eta vs tors. theta energy: -75.397
Dist. restrs. and SS energy: 3.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -1043.269658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.269658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.053657 (E_RNA)
where:
Base-Base interactions energy: -748.903
where: short stacking energy: -299.435
Base-Backbone interact. energy: -0.384
local terms energy: -295.766099
where:
bonds (distance) C4'-P energy: -43.531
bonds (distance) P-C4' energy: -54.462
flat angles C4'-P-C4' energy: -71.246
flat angles P-C4'-P energy: -41.368
tors. eta vs tors. theta energy: -85.158
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1317.567650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.567650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.332036 (E_RNA)
where:
Base-Base interactions energy: -956.090
where: short stacking energy: -384.292
Base-Backbone interact. energy: -2.462
local terms energy: -360.779783
where:
bonds (distance) C4'-P energy: -58.670
bonds (distance) P-C4' energy: -61.551
flat angles C4'-P-C4' energy: -81.543
flat angles P-C4'-P energy: -51.833
tors. eta vs tors. theta energy: -107.183
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1308.299219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.299219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.745053 (E_RNA)
where:
Base-Base interactions energy: -923.239
where: short stacking energy: -384.553
Base-Backbone interact. energy: -2.644
local terms energy: -385.862326
where:
bonds (distance) C4'-P energy: -70.006
bonds (distance) P-C4' energy: -71.462
flat angles C4'-P-C4' energy: -76.222
flat angles P-C4'-P energy: -52.171
tors. eta vs tors. theta energy: -116.002
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: 3, replica: 5
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -1234.609251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.609251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.617243 (E_RNA)
where:
Base-Base interactions energy: -896.682
where: short stacking energy: -375.205
Base-Backbone interact. energy: -0.366
local terms energy: -339.569964
where:
bonds (distance) C4'-P energy: -58.666
bonds (distance) P-C4' energy: -66.861
flat angles C4'-P-C4' energy: -72.564
flat angles P-C4'-P energy: -43.157
tors. eta vs tors. theta energy: -98.321
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -1203.611970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.611970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.640001 (E_RNA)
where:
Base-Base interactions energy: -844.092
where: short stacking energy: -346.001
Base-Backbone interact. energy: -1.548
local terms energy: -360.000372
where:
bonds (distance) C4'-P energy: -61.917
bonds (distance) P-C4' energy: -71.151
flat angles C4'-P-C4' energy: -76.984
flat angles P-C4'-P energy: -53.301
tors. eta vs tors. theta energy: -96.648
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: 5, replica: 8
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -1145.544509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.544509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.740082 (E_RNA)
where:
Base-Base interactions energy: -806.051
where: short stacking energy: -341.045
Base-Backbone interact. energy: -0.731
local terms energy: -340.957969
where:
bonds (distance) C4'-P energy: -64.068
bonds (distance) P-C4' energy: -58.336
flat angles C4'-P-C4' energy: -67.505
flat angles P-C4'-P energy: -53.431
tors. eta vs tors. theta energy: -97.618
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -1145.947557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.947557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.295285 (E_RNA)
where:
Base-Base interactions energy: -820.789
where: short stacking energy: -333.457
Base-Backbone interact. energy: -0.406
local terms energy: -326.100298
where:
bonds (distance) C4'-P energy: -52.560
bonds (distance) P-C4' energy: -54.637
flat angles C4'-P-C4' energy: -76.666
flat angles P-C4'-P energy: -48.930
tors. eta vs tors. theta energy: -93.307
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -1122.396500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.396500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.243210 (E_RNA)
where:
Base-Base interactions energy: -800.090
where: short stacking energy: -318.096
Base-Backbone interact. energy: 0.521
local terms energy: -324.674408
where:
bonds (distance) C4'-P energy: -48.882
bonds (distance) P-C4' energy: -62.272
flat angles C4'-P-C4' energy: -77.229
flat angles P-C4'-P energy: -47.926
tors. eta vs tors. theta energy: -88.364
Dist. restrs. and SS energy: 1.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -1093.775969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.775969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.474655 (E_RNA)
where:
Base-Base interactions energy: -773.159
where: short stacking energy: -306.230
Base-Backbone interact. energy: -0.055
local terms energy: -322.528245
where:
bonds (distance) C4'-P energy: -52.068
bonds (distance) P-C4' energy: -62.058
flat angles C4'-P-C4' energy: -74.886
flat angles P-C4'-P energy: -43.438
tors. eta vs tors. theta energy: -90.078
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -1019.261193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.261193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.172231 (E_RNA)
where:
Base-Base interactions energy: -736.127
where: short stacking energy: -302.501
Base-Backbone interact. energy: -0.090
local terms energy: -294.954679
where:
bonds (distance) C4'-P energy: -51.614
bonds (distance) P-C4' energy: -46.257
flat angles C4'-P-C4' energy: -68.971
flat angles P-C4'-P energy: -45.791
tors. eta vs tors. theta energy: -82.321
Dist. restrs. and SS energy: 11.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -1056.434409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.434409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.432248 (E_RNA)
where:
Base-Base interactions energy: -753.224
where: short stacking energy: -305.584
Base-Backbone interact. energy: 0.618
local terms energy: -305.826274
where:
bonds (distance) C4'-P energy: -58.550
bonds (distance) P-C4' energy: -65.176
flat angles C4'-P-C4' energy: -63.306
flat angles P-C4'-P energy: -33.730
tors. eta vs tors. theta energy: -85.064
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: 3
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1311.870635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.870635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.951920 (E_RNA)
where:
Base-Base interactions energy: -911.607
where: short stacking energy: -378.609
Base-Backbone interact. energy: -1.995
local terms energy: -400.350210
where:
bonds (distance) C4'-P energy: -68.817
bonds (distance) P-C4' energy: -76.765
flat angles C4'-P-C4' energy: -78.985
flat angles P-C4'-P energy: -64.372
tors. eta vs tors. theta energy: -111.411
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: 2, replica: 1
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1286.474725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.474725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.397779 (E_RNA)
where:
Base-Base interactions energy: -914.187
where: short stacking energy: -383.578
Base-Backbone interact. energy: -1.581
local terms energy: -375.630224
where:
bonds (distance) C4'-P energy: -57.812
bonds (distance) P-C4' energy: -74.686
flat angles C4'-P-C4' energy: -83.984
flat angles P-C4'-P energy: -54.899
tors. eta vs tors. theta energy: -104.249
Dist. restrs. and SS energy: 4.923 (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: 5
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -1218.981850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.981850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.075182 (E_RNA)
where:
Base-Base interactions energy: -863.887
where: short stacking energy: -354.258
Base-Backbone interact. energy: -0.674
local terms energy: -356.514699
where:
bonds (distance) C4'-P energy: -71.259
bonds (distance) P-C4' energy: -67.016
flat angles C4'-P-C4' energy: -65.441
flat angles P-C4'-P energy: -49.266
tors. eta vs tors. theta energy: -103.531
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: 4, replica: 9
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -1226.207918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.207918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.696480 (E_RNA)
where:
Base-Base interactions energy: -877.628
where: short stacking energy: -368.423
Base-Backbone interact. energy: 0.563
local terms energy: -350.631793
where:
bonds (distance) C4'-P energy: -64.912
bonds (distance) P-C4' energy: -57.900
flat angles C4'-P-C4' energy: -67.059
flat angles P-C4'-P energy: -59.493
tors. eta vs tors. theta energy: -101.268
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1172.216238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.216238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.126010 (E_RNA)
where:
Base-Base interactions energy: -833.897
where: short stacking energy: -345.127
Base-Backbone interact. energy: -0.243
local terms energy: -339.985717
where:
bonds (distance) C4'-P energy: -58.603
bonds (distance) P-C4' energy: -64.072
flat angles C4'-P-C4' energy: -64.344
flat angles P-C4'-P energy: -49.940
tors. eta vs tors. theta energy: -103.028
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -1122.211899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.211899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.484322 (E_RNA)
where:
Base-Base interactions energy: -814.298
where: short stacking energy: -327.302
Base-Backbone interact. energy: -0.070
local terms energy: -310.116838
where:
bonds (distance) C4'-P energy: -51.107
bonds (distance) P-C4' energy: -50.476
flat angles C4'-P-C4' energy: -65.700
flat angles P-C4'-P energy: -47.116
tors. eta vs tors. theta energy: -95.719
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: 7, replica: 4
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -1103.079488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.079488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.293817 (E_RNA)
where:
Base-Base interactions energy: -777.809
where: short stacking energy: -307.503
Base-Backbone interact. energy: -1.567
local terms energy: -326.917293
where:
bonds (distance) C4'-P energy: -59.552
bonds (distance) P-C4' energy: -67.048
flat angles C4'-P-C4' energy: -68.446
flat angles P-C4'-P energy: -46.365
tors. eta vs tors. theta energy: -85.507
Dist. restrs. and SS energy: 3.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -1086.393964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.393964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.742316 (E_RNA)
where:
Base-Base interactions energy: -778.005
where: short stacking energy: -302.310
Base-Backbone interact. energy: 3.440
local terms energy: -314.177315
where:
bonds (distance) C4'-P energy: -41.572
bonds (distance) P-C4' energy: -66.601
flat angles C4'-P-C4' energy: -66.795
flat angles P-C4'-P energy: -46.866
tors. eta vs tors. theta energy: -92.342
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: 9, replica: 10
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -1009.929837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.929837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.445120 (E_RNA)
where:
Base-Base interactions energy: -727.561
where: short stacking energy: -290.316
Base-Backbone interact. energy: 0.618
local terms energy: -287.501684
where:
bonds (distance) C4'-P energy: -38.866
bonds (distance) P-C4' energy: -54.343
flat angles C4'-P-C4' energy: -68.868
flat angles P-C4'-P energy: -46.283
tors. eta vs tors. theta energy: -79.141
Dist. restrs. and SS energy: 4.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -1062.990614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.990614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.531708 (E_RNA)
where:
Base-Base interactions energy: -762.204
where: short stacking energy: -310.901
Base-Backbone interact. energy: -0.896
local terms energy: -302.446028
where:
bonds (distance) C4'-P energy: -53.624
bonds (distance) P-C4' energy: -54.709
flat angles C4'-P-C4' energy: -66.495
flat angles P-C4'-P energy: -32.888
tors. eta vs tors. theta energy: -94.730
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1324.777605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.777605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.259235 (E_RNA)
where:
Base-Base interactions energy: -945.240
where: short stacking energy: -377.966
Base-Backbone interact. energy: -0.957
local terms energy: -381.062392
where:
bonds (distance) C4'-P energy: -75.011
bonds (distance) P-C4' energy: -71.256
flat angles C4'-P-C4' energy: -77.262
flat angles P-C4'-P energy: -47.699
tors. eta vs tors. theta energy: -109.835
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: 2, replica: 1
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1302.960938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.960938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.046892 (E_RNA)
where:
Base-Base interactions energy: -930.762
where: short stacking energy: -378.818
Base-Backbone interact. energy: -1.428
local terms energy: -375.856346
where:
bonds (distance) C4'-P energy: -62.575
bonds (distance) P-C4' energy: -69.883
flat angles C4'-P-C4' energy: -76.360
flat angles P-C4'-P energy: -52.924
tors. eta vs tors. theta energy: -114.113
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: 5
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -1234.131702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.131702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.495274 (E_RNA)
where:
Base-Base interactions energy: -894.568
where: short stacking energy: -366.861
Base-Backbone interact. energy: -1.085
local terms energy: -339.841813
where:
bonds (distance) C4'-P energy: -55.157
bonds (distance) P-C4' energy: -58.348
flat angles C4'-P-C4' energy: -75.880
flat angles P-C4'-P energy: -48.854
tors. eta vs tors. theta energy: -101.603
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: 4, replica: 9
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -1226.434921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.434921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.003492 (E_RNA)
where:
Base-Base interactions energy: -877.716
where: short stacking energy: -371.308
Base-Backbone interact. energy: -1.464
local terms energy: -348.823632
where:
bonds (distance) C4'-P energy: -65.122
bonds (distance) P-C4' energy: -58.863
flat angles C4'-P-C4' energy: -80.302
flat angles P-C4'-P energy: -36.612
tors. eta vs tors. theta energy: -107.926
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: 5, replica: 6
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -1173.876908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.876908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.042304 (E_RNA)
where:
Base-Base interactions energy: -841.383
where: short stacking energy: -344.257
Base-Backbone interact. energy: 2.188
local terms energy: -336.847203
where:
bonds (distance) C4'-P energy: -61.801
bonds (distance) P-C4' energy: -56.265
flat angles C4'-P-C4' energy: -71.041
flat angles P-C4'-P energy: -48.411
tors. eta vs tors. theta energy: -99.330
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -1129.627771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.627771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.340552 (E_RNA)
where:
Base-Base interactions energy: -819.845
where: short stacking energy: -330.279
Base-Backbone interact. energy: -0.777
local terms energy: -310.717990
where:
bonds (distance) C4'-P energy: -51.349
bonds (distance) P-C4' energy: -58.814
flat angles C4'-P-C4' energy: -62.824
flat angles P-C4'-P energy: -44.527
tors. eta vs tors. theta energy: -93.204
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: 7, replica: 8
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -1112.629241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.629241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.416672 (E_RNA)
where:
Base-Base interactions energy: -794.268
where: short stacking energy: -325.535
Base-Backbone interact. energy: -0.760
local terms energy: -319.388951
where:
bonds (distance) C4'-P energy: -60.063
bonds (distance) P-C4' energy: -58.450
flat angles C4'-P-C4' energy: -67.293
flat angles P-C4'-P energy: -46.016
tors. eta vs tors. theta energy: -87.566
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: 7
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -1093.713580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.713580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.040190 (E_RNA)
where:
Base-Base interactions energy: -769.800
where: short stacking energy: -322.873
Base-Backbone interact. energy: -0.219
local terms energy: -328.020688
where:
bonds (distance) C4'-P energy: -54.294
bonds (distance) P-C4' energy: -52.776
flat angles C4'-P-C4' energy: -72.560
flat angles P-C4'-P energy: -54.128
tors. eta vs tors. theta energy: -94.263
Dist. restrs. and SS energy: 4.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -1036.140081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.140081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.768413 (E_RNA)
where:
Base-Base interactions energy: -739.043
where: short stacking energy: -296.109
Base-Backbone interact. energy: 4.760
local terms energy: -307.485092
where:
bonds (distance) C4'-P energy: -58.936
bonds (distance) P-C4' energy: -50.287
flat angles C4'-P-C4' energy: -70.985
flat angles P-C4'-P energy: -44.758
tors. eta vs tors. theta energy: -82.519
Dist. restrs. and SS energy: 5.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -1047.161614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.161614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.585231 (E_RNA)
where:
Base-Base interactions energy: -758.275
where: short stacking energy: -303.099
Base-Backbone interact. energy: -1.526
local terms energy: -291.784539
where:
bonds (distance) C4'-P energy: -48.021
bonds (distance) P-C4' energy: -50.606
flat angles C4'-P-C4' energy: -66.224
flat angles P-C4'-P energy: -36.718
tors. eta vs tors. theta energy: -90.216
Dist. restrs. and SS energy: 4.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1338.591633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.591633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.063450 (E_RNA)
where:
Base-Base interactions energy: -954.470
where: short stacking energy: -394.149
Base-Backbone interact. energy: -1.308
local terms energy: -385.285689
where:
bonds (distance) C4'-P energy: -69.006
bonds (distance) P-C4' energy: -66.903
flat angles C4'-P-C4' energy: -81.931
flat angles P-C4'-P energy: -53.214
tors. eta vs tors. theta energy: -114.232
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1302.347349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.347349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.974085 (E_RNA)
where:
Base-Base interactions energy: -919.330
where: short stacking energy: -376.815
Base-Backbone interact. energy: -2.219
local terms energy: -385.424812
where:
bonds (distance) C4'-P energy: -63.008
bonds (distance) P-C4' energy: -69.032
flat angles C4'-P-C4' energy: -76.557
flat angles P-C4'-P energy: -61.319
tors. eta vs tors. theta energy: -115.509
Dist. restrs. and SS energy: 4.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1227.323395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.323395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.823147 (E_RNA)
where:
Base-Base interactions energy: -857.909
where: short stacking energy: -362.588
Base-Backbone interact. energy: -1.278
local terms energy: -369.636753
where:
bonds (distance) C4'-P energy: -65.839
bonds (distance) P-C4' energy: -73.149
flat angles C4'-P-C4' energy: -72.880
flat angles P-C4'-P energy: -49.377
tors. eta vs tors. theta energy: -108.391
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: 4, replica: 9
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1233.354486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.354486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.232128 (E_RNA)
where:
Base-Base interactions energy: -887.461
where: short stacking energy: -362.319
Base-Backbone interact. energy: -2.284
local terms energy: -345.487370
where:
bonds (distance) C4'-P energy: -52.551
bonds (distance) P-C4' energy: -66.793
flat angles C4'-P-C4' energy: -70.188
flat angles P-C4'-P energy: -52.073
tors. eta vs tors. theta energy: -103.881
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -1165.127335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.127335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.511475 (E_RNA)
where:
Base-Base interactions energy: -845.859
where: short stacking energy: -347.322
Base-Backbone interact. energy: 0.233
local terms energy: -322.884895
where:
bonds (distance) C4'-P energy: -60.594
bonds (distance) P-C4' energy: -57.199
flat angles C4'-P-C4' energy: -71.599
flat angles P-C4'-P energy: -38.967
tors. eta vs tors. theta energy: -94.526
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: 6, replica: 4
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -1129.231654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.231654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.386142 (E_RNA)
where:
Base-Base interactions energy: -809.637
where: short stacking energy: -314.893
Base-Backbone interact. energy: -0.038
local terms energy: -321.710680
where:
bonds (distance) C4'-P energy: -56.598
bonds (distance) P-C4' energy: -59.196
flat angles C4'-P-C4' energy: -67.441
flat angles P-C4'-P energy: -50.249
tors. eta vs tors. theta energy: -88.227
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -1089.691875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.691875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.314259 (E_RNA)
where:
Base-Base interactions energy: -805.583
where: short stacking energy: -321.118
Base-Backbone interact. energy: -0.754
local terms energy: -284.977587
where:
bonds (distance) C4'-P energy: -59.257
bonds (distance) P-C4' energy: -47.879
flat angles C4'-P-C4' energy: -59.379
flat angles P-C4'-P energy: -33.363
tors. eta vs tors. theta energy: -85.100
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -1086.098464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.098464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.850272 (E_RNA)
where:
Base-Base interactions energy: -782.657
where: short stacking energy: -310.187
Base-Backbone interact. energy: 1.218
local terms energy: -307.411149
where:
bonds (distance) C4'-P energy: -64.495
bonds (distance) P-C4' energy: -54.709
flat angles C4'-P-C4' energy: -64.447
flat angles P-C4'-P energy: -40.569
tors. eta vs tors. theta energy: -83.191
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -1047.397976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.397976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.502524 (E_RNA)
where:
Base-Base interactions energy: -755.287
where: short stacking energy: -298.706
Base-Backbone interact. energy: 0.332
local terms energy: -294.547976
where:
bonds (distance) C4'-P energy: -53.308
bonds (distance) P-C4' energy: -53.635
flat angles C4'-P-C4' energy: -58.753
flat angles P-C4'-P energy: -53.632
tors. eta vs tors. theta energy: -75.220
Dist. restrs. and SS energy: 2.105 (S_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: 460
Temperature: 1.350000
Total energy: -971.994787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.994787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.293206 (E_RNA)
where:
Base-Base interactions energy: -705.160
where: short stacking energy: -268.536
Base-Backbone interact. energy: -1.039
local terms energy: -271.094703
where:
bonds (distance) C4'-P energy: -38.666
bonds (distance) P-C4' energy: -55.726
flat angles C4'-P-C4' energy: -66.021
flat angles P-C4'-P energy: -42.429
tors. eta vs tors. theta energy: -68.253
Dist. restrs. and SS energy: 5.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1360.947366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.947366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.557504 (E_RNA)
where:
Base-Base interactions energy: -967.219
where: short stacking energy: -396.044
Base-Backbone interact. energy: -2.814
local terms energy: -392.524389
where:
bonds (distance) C4'-P energy: -71.042
bonds (distance) P-C4' energy: -65.187
flat angles C4'-P-C4' energy: -84.029
flat angles P-C4'-P energy: -58.958
tors. eta vs tors. theta energy: -113.309
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1286.550589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.550589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.090696 (E_RNA)
where:
Base-Base interactions energy: -928.473
where: short stacking energy: -365.700
Base-Backbone interact. energy: -1.946
local terms energy: -360.183290
where:
bonds (distance) C4'-P energy: -73.244
bonds (distance) P-C4' energy: -56.743
flat angles C4'-P-C4' energy: -74.433
flat angles P-C4'-P energy: -46.301
tors. eta vs tors. theta energy: -109.462
Dist. restrs. and SS energy: 3.540 (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: 5
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1259.756505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.756505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.607516 (E_RNA)
where:
Base-Base interactions energy: -898.840
where: short stacking energy: -374.161
Base-Backbone interact. energy: -0.973
local terms energy: -361.795303
where:
bonds (distance) C4'-P energy: -64.059
bonds (distance) P-C4' energy: -68.696
flat angles C4'-P-C4' energy: -70.543
flat angles P-C4'-P energy: -55.693
tors. eta vs tors. theta energy: -102.804
Dist. restrs. and SS energy: 1.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1199.018085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.018085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.972346 (E_RNA)
where:
Base-Base interactions energy: -843.743
where: short stacking energy: -357.349
Base-Backbone interact. energy: -0.525
local terms energy: -355.703762
where:
bonds (distance) C4'-P energy: -59.153
bonds (distance) P-C4' energy: -63.325
flat angles C4'-P-C4' energy: -74.952
flat angles P-C4'-P energy: -55.129
tors. eta vs tors. theta energy: -103.145
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: 9
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -1210.598288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.598288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.339207 (E_RNA)
where:
Base-Base interactions energy: -876.906
where: short stacking energy: -355.259
Base-Backbone interact. energy: -0.751
local terms energy: -334.681543
where:
bonds (distance) C4'-P energy: -69.183
bonds (distance) P-C4' energy: -57.686
flat angles C4'-P-C4' energy: -58.267
flat angles P-C4'-P energy: -48.412
tors. eta vs tors. theta energy: -101.133
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -1133.472349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.472349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.385647 (E_RNA)
where:
Base-Base interactions energy: -815.579
where: short stacking energy: -313.222
Base-Backbone interact. energy: -1.577
local terms energy: -317.229818
where:
bonds (distance) C4'-P energy: -61.188
bonds (distance) P-C4' energy: -52.622
flat angles C4'-P-C4' energy: -58.389
flat angles P-C4'-P energy: -44.770
tors. eta vs tors. theta energy: -100.261
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: 4
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -1111.520900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.520900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.034058 (E_RNA)
where:
Base-Base interactions energy: -796.800
where: short stacking energy: -314.634
Base-Backbone interact. energy: -1.418
local terms energy: -314.816412
where:
bonds (distance) C4'-P energy: -54.907
bonds (distance) P-C4' energy: -65.872
flat angles C4'-P-C4' energy: -61.323
flat angles P-C4'-P energy: -42.247
tors. eta vs tors. theta energy: -90.466
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -1069.242360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.242360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.276551 (E_RNA)
where:
Base-Base interactions energy: -761.605
where: short stacking energy: -306.218
Base-Backbone interact. energy: -2.176
local terms energy: -307.495270
where:
bonds (distance) C4'-P energy: -52.658
bonds (distance) P-C4' energy: -50.170
flat angles C4'-P-C4' energy: -67.468
flat angles P-C4'-P energy: -47.713
tors. eta vs tors. theta energy: -89.486
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -1024.288728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.288728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.834913 (E_RNA)
where:
Base-Base interactions energy: -741.339
where: short stacking energy: -295.860
Base-Backbone interact. energy: -1.775
local terms energy: -284.721389
where:
bonds (distance) C4'-P energy: -43.989
bonds (distance) P-C4' energy: -48.896
flat angles C4'-P-C4' energy: -67.118
flat angles P-C4'-P energy: -34.493
tors. eta vs tors. theta energy: -90.226
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -950.804787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.804787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.509931 (E_RNA)
where:
Base-Base interactions energy: -669.863
where: short stacking energy: -273.961
Base-Backbone interact. energy: -1.140
local terms energy: -289.507017
where:
bonds (distance) C4'-P energy: -63.152
bonds (distance) P-C4' energy: -57.419
flat angles C4'-P-C4' energy: -49.484
flat angles P-C4'-P energy: -53.795
tors. eta vs tors. theta energy: -65.658
Dist. restrs. and SS energy: 9.705 (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: 3
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1341.586634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.586634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.383131 (E_RNA)
where:
Base-Base interactions energy: -971.025
where: short stacking energy: -384.178
Base-Backbone interact. energy: -1.986
local terms energy: -370.372237
where:
bonds (distance) C4'-P energy: -69.257
bonds (distance) P-C4' energy: -62.662
flat angles C4'-P-C4' energy: -74.945
flat angles P-C4'-P energy: -54.144
tors. eta vs tors. theta energy: -109.364
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1308.847423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.847423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.531839 (E_RNA)
where:
Base-Base interactions energy: -939.845
where: short stacking energy: -382.917
Base-Backbone interact. energy: -1.522
local terms energy: -369.164569
where:
bonds (distance) C4'-P energy: -65.673
bonds (distance) P-C4' energy: -59.694
flat angles C4'-P-C4' energy: -77.113
flat angles P-C4'-P energy: -54.805
tors. eta vs tors. theta energy: -111.881
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1216.356851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.356851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.743920 (E_RNA)
where:
Base-Base interactions energy: -869.656
where: short stacking energy: -354.806
Base-Backbone interact. energy: -1.097
local terms energy: -346.991348
where:
bonds (distance) C4'-P energy: -64.801
bonds (distance) P-C4' energy: -70.142
flat angles C4'-P-C4' energy: -70.282
flat angles P-C4'-P energy: -42.286
tors. eta vs tors. theta energy: -99.481
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: 5
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -1210.814711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.814711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.703855 (E_RNA)
where:
Base-Base interactions energy: -845.532
where: short stacking energy: -354.464
Base-Backbone interact. energy: 1.519
local terms energy: -369.821250
where:
bonds (distance) C4'-P energy: -67.210
bonds (distance) P-C4' energy: -70.012
flat angles C4'-P-C4' energy: -69.655
flat angles P-C4'-P energy: -59.075
tors. eta vs tors. theta energy: -103.870
Dist. restrs. and SS energy: 2.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -1176.319059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.319059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.792557 (E_RNA)
where:
Base-Base interactions energy: -827.328
where: short stacking energy: -337.463
Base-Backbone interact. energy: -1.856
local terms energy: -350.608653
where:
bonds (distance) C4'-P energy: -59.226
bonds (distance) P-C4' energy: -73.211
flat angles C4'-P-C4' energy: -71.598
flat angles P-C4'-P energy: -47.057
tors. eta vs tors. theta energy: -99.517
Dist. restrs. and SS energy: 3.473 (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: 7
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -1146.885563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.885563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.604509 (E_RNA)
where:
Base-Base interactions energy: -823.217
where: short stacking energy: -326.806
Base-Backbone interact. energy: -0.260
local terms energy: -325.127725
where:
bonds (distance) C4'-P energy: -58.494
bonds (distance) P-C4' energy: -58.479
flat angles C4'-P-C4' energy: -70.027
flat angles P-C4'-P energy: -41.760
tors. eta vs tors. theta energy: -96.368
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -1090.776162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.776162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.372384 (E_RNA)
where:
Base-Base interactions energy: -776.218
where: short stacking energy: -310.930
Base-Backbone interact. energy: -1.052
local terms energy: -317.102841
where:
bonds (distance) C4'-P energy: -57.786
bonds (distance) P-C4' energy: -46.956
flat angles C4'-P-C4' energy: -72.036
flat angles P-C4'-P energy: -52.560
tors. eta vs tors. theta energy: -87.765
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -1101.194311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.194311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.925914 (E_RNA)
where:
Base-Base interactions energy: -772.126
where: short stacking energy: -295.066
Base-Backbone interact. energy: -0.217
local terms energy: -331.733736
where:
bonds (distance) C4'-P energy: -63.308
bonds (distance) P-C4' energy: -56.491
flat angles C4'-P-C4' energy: -73.324
flat angles P-C4'-P energy: -50.387
tors. eta vs tors. theta energy: -88.223
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -1048.474214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.474214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.393633 (E_RNA)
where:
Base-Base interactions energy: -772.448
where: short stacking energy: -319.933
Base-Backbone interact. energy: -0.921
local terms energy: -282.024827
where:
bonds (distance) C4'-P energy: -50.178
bonds (distance) P-C4' energy: -47.733
flat angles C4'-P-C4' energy: -57.380
flat angles P-C4'-P energy: -34.048
tors. eta vs tors. theta energy: -92.686
Dist. restrs. and SS energy: 6.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -968.176975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.176975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.242568 (E_RNA)
where:
Base-Base interactions energy: -703.432
where: short stacking energy: -285.049
Base-Backbone interact. energy: -1.018
local terms energy: -270.792969
where:
bonds (distance) C4'-P energy: -66.893
bonds (distance) P-C4' energy: -40.267
flat angles C4'-P-C4' energy: -50.252
flat angles P-C4'-P energy: -32.763
tors. eta vs tors. theta energy: -80.618
Dist. restrs. and SS energy: 7.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1352.776063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.776063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.648928 (E_RNA)
where:
Base-Base interactions energy: -984.524
where: short stacking energy: -397.463
Base-Backbone interact. energy: -0.981
local terms energy: -369.144002
where:
bonds (distance) C4'-P energy: -68.551
bonds (distance) P-C4' energy: -62.273
flat angles C4'-P-C4' energy: -72.828
flat angles P-C4'-P energy: -54.751
tors. eta vs tors. theta energy: -110.740
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: 2, replica: 1
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -1294.236768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.236768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.560560 (E_RNA)
where:
Base-Base interactions energy: -924.186
where: short stacking energy: -369.877
Base-Backbone interact. energy: 1.302
local terms energy: -374.748666
where:
bonds (distance) C4'-P energy: -71.642
bonds (distance) P-C4' energy: -68.017
flat angles C4'-P-C4' energy: -75.503
flat angles P-C4'-P energy: -51.415
tors. eta vs tors. theta energy: -108.173
Dist. restrs. and SS energy: 3.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -1191.584617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.584617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.783413 (E_RNA)
where:
Base-Base interactions energy: -833.239
where: short stacking energy: -349.388
Base-Backbone interact. energy: -0.131
local terms energy: -360.413051
where:
bonds (distance) C4'-P energy: -66.368
bonds (distance) P-C4' energy: -61.979
flat angles C4'-P-C4' energy: -77.773
flat angles P-C4'-P energy: -55.481
tors. eta vs tors. theta energy: -98.812
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -1211.111290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.111290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.042518 (E_RNA)
where:
Base-Base interactions energy: -843.674
where: short stacking energy: -361.961
Base-Backbone interact. energy: -0.014
local terms energy: -371.353116
where:
bonds (distance) C4'-P energy: -70.005
bonds (distance) P-C4' energy: -66.485
flat angles C4'-P-C4' energy: -74.716
flat angles P-C4'-P energy: -56.742
tors. eta vs tors. theta energy: -103.405
Dist. restrs. and SS energy: 2.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -1169.719736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.719736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.449087 (E_RNA)
where:
Base-Base interactions energy: -856.314
where: short stacking energy: -356.462
Base-Backbone interact. energy: -0.526
local terms energy: -314.608732
where:
bonds (distance) C4'-P energy: -44.358
bonds (distance) P-C4' energy: -50.485
flat angles C4'-P-C4' energy: -74.655
flat angles P-C4'-P energy: -48.548
tors. eta vs tors. theta energy: -96.562
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: 2
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -1118.533360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.533360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.057912 (E_RNA)
where:
Base-Base interactions energy: -782.547
where: short stacking energy: -312.616
Base-Backbone interact. energy: -1.065
local terms energy: -338.584526
where:
bonds (distance) C4'-P energy: -58.438
bonds (distance) P-C4' energy: -68.820
flat angles C4'-P-C4' energy: -71.801
flat angles P-C4'-P energy: -48.890
tors. eta vs tors. theta energy: -90.635
Dist. restrs. and SS energy: 3.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -1126.919877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.919877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.163923 (E_RNA)
where:
Base-Base interactions energy: -811.833
where: short stacking energy: -328.557
Base-Backbone interact. energy: -1.649
local terms energy: -315.681866
where:
bonds (distance) C4'-P energy: -50.250
bonds (distance) P-C4' energy: -59.713
flat angles C4'-P-C4' energy: -68.702
flat angles P-C4'-P energy: -47.677
tors. eta vs tors. theta energy: -89.340
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -1083.013036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.013036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.387192 (E_RNA)
where:
Base-Base interactions energy: -784.777
where: short stacking energy: -310.225
Base-Backbone interact. energy: 1.270
local terms energy: -301.879828
where:
bonds (distance) C4'-P energy: -55.452
bonds (distance) P-C4' energy: -58.493
flat angles C4'-P-C4' energy: -56.713
flat angles P-C4'-P energy: -48.230
tors. eta vs tors. theta energy: -82.992
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: 9, replica: 8
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -1046.981307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.981307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.968374 (E_RNA)
where:
Base-Base interactions energy: -751.421
where: short stacking energy: -301.727
Base-Backbone interact. energy: 0.577
local terms energy: -302.124406
where:
bonds (distance) C4'-P energy: -58.746
bonds (distance) P-C4' energy: -42.101
flat angles C4'-P-C4' energy: -71.973
flat angles P-C4'-P energy: -38.699
tors. eta vs tors. theta energy: -90.605
Dist. restrs. and SS energy: 5.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -978.865362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.865362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.771995 (E_RNA)
where:
Base-Base interactions energy: -702.957
where: short stacking energy: -277.125
Base-Backbone interact. energy: -0.843
local terms energy: -280.972094
where:
bonds (distance) C4'-P energy: -53.795
bonds (distance) P-C4' energy: -63.283
flat angles C4'-P-C4' energy: -51.489
flat angles P-C4'-P energy: -36.966
tors. eta vs tors. theta energy: -75.439
Dist. restrs. and SS energy: 5.907 (S_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: 464
Temperature: 0.900000
Total energy: -1314.507259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.507259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.557286 (E_RNA)
where:
Base-Base interactions energy: -937.413
where: short stacking energy: -372.869
Base-Backbone interact. energy: -1.511
local terms energy: -376.633125
where:
bonds (distance) C4'-P energy: -68.491
bonds (distance) P-C4' energy: -67.957
flat angles C4'-P-C4' energy: -77.696
flat angles P-C4'-P energy: -58.522
tors. eta vs tors. theta energy: -103.967
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: 2, replica: 1
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -1302.457495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.457495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.738105 (E_RNA)
where:
Base-Base interactions energy: -921.318
where: short stacking energy: -373.679
Base-Backbone interact. energy: -0.668
local terms energy: -381.752041
where:
bonds (distance) C4'-P energy: -70.855
bonds (distance) P-C4' energy: -66.733
flat angles C4'-P-C4' energy: -79.166
flat angles P-C4'-P energy: -56.543
tors. eta vs tors. theta energy: -108.455
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -1212.394124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.394124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.567503 (E_RNA)
where:
Base-Base interactions energy: -873.212
where: short stacking energy: -362.711
Base-Backbone interact. energy: 2.603
local terms energy: -342.958808
where:
bonds (distance) C4'-P energy: -57.879
bonds (distance) P-C4' energy: -69.247
flat angles C4'-P-C4' energy: -75.158
flat angles P-C4'-P energy: -35.145
tors. eta vs tors. theta energy: -105.530
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: 4, replica: 6
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -1171.747676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.747676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.677902 (E_RNA)
where:
Base-Base interactions energy: -844.872
where: short stacking energy: -339.715
Base-Backbone interact. energy: -0.163
local terms energy: -328.642422
where:
bonds (distance) C4'-P energy: -57.372
bonds (distance) P-C4' energy: -63.219
flat angles C4'-P-C4' energy: -65.158
flat angles P-C4'-P energy: -49.444
tors. eta vs tors. theta energy: -93.450
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: 5, replica: 9
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -1173.037576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.037576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.907343 (E_RNA)
where:
Base-Base interactions energy: -845.053
where: short stacking energy: -338.449
Base-Backbone interact. energy: -1.870
local terms energy: -328.985119
where:
bonds (distance) C4'-P energy: -62.164
bonds (distance) P-C4' energy: -58.310
flat angles C4'-P-C4' energy: -68.553
flat angles P-C4'-P energy: -44.036
tors. eta vs tors. theta energy: -95.922
Dist. restrs. and SS energy: 2.870 (S_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: 464
Temperature: 1.150000
Total energy: -1142.611549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.611549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.236807 (E_RNA)
where:
Base-Base interactions energy: -813.727
where: short stacking energy: -328.101
Base-Backbone interact. energy: 0.841
local terms energy: -331.486764
where:
bonds (distance) C4'-P energy: -53.188
bonds (distance) P-C4' energy: -68.849
flat angles C4'-P-C4' energy: -68.693
flat angles P-C4'-P energy: -44.255
tors. eta vs tors. theta energy: -96.501
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -1111.191457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.191457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.630781 (E_RNA)
where:
Base-Base interactions energy: -800.704
where: short stacking energy: -322.247
Base-Backbone interact. energy: 0.388
local terms energy: -312.314655
where:
bonds (distance) C4'-P energy: -52.190
bonds (distance) P-C4' energy: -56.232
flat angles C4'-P-C4' energy: -62.513
flat angles P-C4'-P energy: -51.908
tors. eta vs tors. theta energy: -89.472
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -1075.392615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.392615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.576113 (E_RNA)
where:
Base-Base interactions energy: -772.506
where: short stacking energy: -307.373
Base-Backbone interact. energy: -0.697
local terms energy: -310.372953
where:
bonds (distance) C4'-P energy: -63.718
bonds (distance) P-C4' energy: -59.062
flat angles C4'-P-C4' energy: -65.217
flat angles P-C4'-P energy: -34.887
tors. eta vs tors. theta energy: -87.488
Dist. restrs. and SS energy: 8.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -1050.831050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.831050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.498123 (E_RNA)
where:
Base-Base interactions energy: -762.689
where: short stacking energy: -315.298
Base-Backbone interact. energy: -0.173
local terms energy: -292.635599
where:
bonds (distance) C4'-P energy: -53.167
bonds (distance) P-C4' energy: -50.183
flat angles C4'-P-C4' energy: -63.787
flat angles P-C4'-P energy: -40.262
tors. eta vs tors. theta energy: -85.236
Dist. restrs. and SS energy: 4.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -1012.295775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.295775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.170886 (E_RNA)
where:
Base-Base interactions energy: -730.097
where: short stacking energy: -301.759
Base-Backbone interact. energy: 0.294
local terms energy: -291.368451
where:
bonds (distance) C4'-P energy: -48.587
bonds (distance) P-C4' energy: -50.347
flat angles C4'-P-C4' energy: -69.218
flat angles P-C4'-P energy: -43.642
tors. eta vs tors. theta energy: -79.574
Dist. restrs. and SS energy: 8.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1347.102052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.102052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.757951 (E_RNA)
where:
Base-Base interactions energy: -965.917
where: short stacking energy: -388.987
Base-Backbone interact. energy: -1.373
local terms energy: -382.467021
where:
bonds (distance) C4'-P energy: -66.838
bonds (distance) P-C4' energy: -71.885
flat angles C4'-P-C4' energy: -79.657
flat angles P-C4'-P energy: -55.629
tors. eta vs tors. theta energy: -108.457
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: 2, replica: 1
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -1292.849429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.849429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.235614 (E_RNA)
where:
Base-Base interactions energy: -903.810
where: short stacking energy: -355.043
Base-Backbone interact. energy: -1.097
local terms energy: -390.329475
where:
bonds (distance) C4'-P energy: -68.548
bonds (distance) P-C4' energy: -75.390
flat angles C4'-P-C4' energy: -75.445
flat angles P-C4'-P energy: -57.954
tors. eta vs tors. theta energy: -112.993
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -1220.849283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.849283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.125793 (E_RNA)
where:
Base-Base interactions energy: -868.305
where: short stacking energy: -356.785
Base-Backbone interact. energy: 2.470
local terms energy: -357.290511
where:
bonds (distance) C4'-P energy: -61.669
bonds (distance) P-C4' energy: -70.849
flat angles C4'-P-C4' energy: -73.365
flat angles P-C4'-P energy: -51.568
tors. eta vs tors. theta energy: -99.840
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -1220.623897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.623897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.735407 (E_RNA)
where:
Base-Base interactions energy: -874.939
where: short stacking energy: -346.596
Base-Backbone interact. energy: -0.318
local terms energy: -349.650352
where:
bonds (distance) C4'-P energy: -58.722
bonds (distance) P-C4' energy: -60.736
flat angles C4'-P-C4' energy: -72.623
flat angles P-C4'-P energy: -50.799
tors. eta vs tors. theta energy: -106.771
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -1157.686680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.686680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.923825 (E_RNA)
where:
Base-Base interactions energy: -833.306
where: short stacking energy: -338.416
Base-Backbone interact. energy: -0.387
local terms energy: -327.231328
where:
bonds (distance) C4'-P energy: -55.903
bonds (distance) P-C4' energy: -65.309
flat angles C4'-P-C4' energy: -64.756
flat angles P-C4'-P energy: -48.863
tors. eta vs tors. theta energy: -92.400
Dist. restrs. and SS energy: 3.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -1136.206449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.206449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.124045 (E_RNA)
where:
Base-Base interactions energy: -794.852
where: short stacking energy: -320.291
Base-Backbone interact. energy: -1.765
local terms energy: -342.971513
where:
bonds (distance) C4'-P energy: -58.779
bonds (distance) P-C4' energy: -69.502
flat angles C4'-P-C4' energy: -69.680
flat angles P-C4'-P energy: -49.363
tors. eta vs tors. theta energy: -95.648
Dist. restrs. and SS energy: 2.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -1122.503768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.503768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.431744 (E_RNA)
where:
Base-Base interactions energy: -795.544
where: short stacking energy: -321.917
Base-Backbone interact. energy: 0.942
local terms energy: -329.830156
where:
bonds (distance) C4'-P energy: -58.960
bonds (distance) P-C4' energy: -57.809
flat angles C4'-P-C4' energy: -67.948
flat angles P-C4'-P energy: -56.916
tors. eta vs tors. theta energy: -88.197
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: 8, replica: 4
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -1112.827101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.827101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.667686 (E_RNA)
where:
Base-Base interactions energy: -794.099
where: short stacking energy: -313.737
Base-Backbone interact. energy: -3.458
local terms energy: -317.109909
where:
bonds (distance) C4'-P energy: -47.420
bonds (distance) P-C4' energy: -71.172
flat angles C4'-P-C4' energy: -70.720
flat angles P-C4'-P energy: -41.270
tors. eta vs tors. theta energy: -86.527
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -1015.160133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.160133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.298368 (E_RNA)
where:
Base-Base interactions energy: -741.762
where: short stacking energy: -305.953
Base-Backbone interact. energy: -0.559
local terms energy: -274.978093
where:
bonds (distance) C4'-P energy: -42.470
bonds (distance) P-C4' energy: -54.138
flat angles C4'-P-C4' energy: -62.421
flat angles P-C4'-P energy: -35.180
tors. eta vs tors. theta energy: -80.768
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -939.021005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.021005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.930876 (E_RNA)
where:
Base-Base interactions energy: -686.549
where: short stacking energy: -283.238
Base-Backbone interact. energy: 0.733
local terms energy: -270.114792
where:
bonds (distance) C4'-P energy: -48.726
bonds (distance) P-C4' energy: -47.549
flat angles C4'-P-C4' energy: -62.744
flat angles P-C4'-P energy: -33.085
tors. eta vs tors. theta energy: -78.011
Dist. restrs. and SS energy: 16.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1334.900868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.900868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.933438 (E_RNA)
where:
Base-Base interactions energy: -949.462
where: short stacking energy: -385.572
Base-Backbone interact. energy: -1.117
local terms energy: -386.354625
where:
bonds (distance) C4'-P energy: -62.871
bonds (distance) P-C4' energy: -70.377
flat angles C4'-P-C4' energy: -77.999
flat angles P-C4'-P energy: -63.610
tors. eta vs tors. theta energy: -111.498
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -1281.697904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.697904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.121988 (E_RNA)
where:
Base-Base interactions energy: -902.784
where: short stacking energy: -373.371
Base-Backbone interact. energy: -2.703
local terms energy: -377.634811
where:
bonds (distance) C4'-P energy: -70.360
bonds (distance) P-C4' energy: -68.667
flat angles C4'-P-C4' energy: -78.087
flat angles P-C4'-P energy: -56.532
tors. eta vs tors. theta energy: -103.989
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -1242.018654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.018654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.185225 (E_RNA)
where:
Base-Base interactions energy: -890.940
where: short stacking energy: -363.516
Base-Backbone interact. energy: -2.060
local terms energy: -351.185839
where:
bonds (distance) C4'-P energy: -59.559
bonds (distance) P-C4' energy: -62.806
flat angles C4'-P-C4' energy: -70.338
flat angles P-C4'-P energy: -51.999
tors. eta vs tors. theta energy: -106.484
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: 4, replica: 5
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -1220.029398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.029398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.400946 (E_RNA)
where:
Base-Base interactions energy: -875.935
where: short stacking energy: -364.549
Base-Backbone interact. energy: 1.062
local terms energy: -347.527405
where:
bonds (distance) C4'-P energy: -60.261
bonds (distance) P-C4' energy: -66.647
flat angles C4'-P-C4' energy: -71.097
flat angles P-C4'-P energy: -51.561
tors. eta vs tors. theta energy: -97.962
Dist. restrs. and SS energy: 2.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -1143.499992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.499992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.857407 (E_RNA)
where:
Base-Base interactions energy: -831.041
where: short stacking energy: -345.939
Base-Backbone interact. energy: 0.542
local terms energy: -316.780867
where:
bonds (distance) C4'-P energy: -52.425
bonds (distance) P-C4' energy: -45.674
flat angles C4'-P-C4' energy: -70.279
flat angles P-C4'-P energy: -53.329
tors. eta vs tors. theta energy: -95.074
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -1142.655191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.655191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.232999 (E_RNA)
where:
Base-Base interactions energy: -809.898
where: short stacking energy: -323.888
Base-Backbone interact. energy: -0.891
local terms energy: -333.443746
where:
bonds (distance) C4'-P energy: -48.784
bonds (distance) P-C4' energy: -63.329
flat angles C4'-P-C4' energy: -71.567
flat angles P-C4'-P energy: -49.619
tors. eta vs tors. theta energy: -100.145
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: 7, replica: 7
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -1127.840309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.840309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.975503 (E_RNA)
where:
Base-Base interactions energy: -809.334
where: short stacking energy: -329.510
Base-Backbone interact. energy: -0.529
local terms energy: -320.112435
where:
bonds (distance) C4'-P energy: -51.218
bonds (distance) P-C4' energy: -61.869
flat angles C4'-P-C4' energy: -70.621
flat angles P-C4'-P energy: -41.908
tors. eta vs tors. theta energy: -94.497
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: 8, replica: 4
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -1098.404228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.404228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.063085 (E_RNA)
where:
Base-Base interactions energy: -772.464
where: short stacking energy: -311.795
Base-Backbone interact. energy: -0.683
local terms energy: -327.353964
where:
bonds (distance) C4'-P energy: -59.269
bonds (distance) P-C4' energy: -56.134
flat angles C4'-P-C4' energy: -77.680
flat angles P-C4'-P energy: -48.984
tors. eta vs tors. theta energy: -85.287
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -1061.032151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.032151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.671464 (E_RNA)
where:
Base-Base interactions energy: -764.686
where: short stacking energy: -295.702
Base-Backbone interact. energy: -0.849
local terms energy: -299.136476
where:
bonds (distance) C4'-P energy: -61.039
bonds (distance) P-C4' energy: -54.280
flat angles C4'-P-C4' energy: -61.309
flat angles P-C4'-P energy: -39.586
tors. eta vs tors. theta energy: -82.922
Dist. restrs. and SS energy: 3.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -938.154186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.154186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.827570 (E_RNA)
where:
Base-Base interactions energy: -669.247
where: short stacking energy: -264.718
Base-Backbone interact. energy: 1.293
local terms energy: -281.873579
where:
bonds (distance) C4'-P energy: -52.304
bonds (distance) P-C4' energy: -54.874
flat angles C4'-P-C4' energy: -52.943
flat angles P-C4'-P energy: -44.742
tors. eta vs tors. theta energy: -77.010
Dist. restrs. and SS energy: 11.673 (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: 3
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1343.365205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.365205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.952849 (E_RNA)
where:
Base-Base interactions energy: -962.640
where: short stacking energy: -386.735
Base-Backbone interact. energy: -3.261
local terms energy: -379.052084
where:
bonds (distance) C4'-P energy: -57.912
bonds (distance) P-C4' energy: -73.011
flat angles C4'-P-C4' energy: -84.739
flat angles P-C4'-P energy: -54.066
tors. eta vs tors. theta energy: -109.325
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: 2, replica: 1
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -1297.965705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.965705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.868445 (E_RNA)
where:
Base-Base interactions energy: -927.783
where: short stacking energy: -374.541
Base-Backbone interact. energy: -0.967
local terms energy: -371.143894
where:
bonds (distance) C4'-P energy: -61.182
bonds (distance) P-C4' energy: -69.020
flat angles C4'-P-C4' energy: -79.622
flat angles P-C4'-P energy: -54.396
tors. eta vs tors. theta energy: -106.925
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -1222.438124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.438124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.664831 (E_RNA)
where:
Base-Base interactions energy: -861.441
where: short stacking energy: -348.996
Base-Backbone interact. energy: -1.574
local terms energy: -360.649276
where:
bonds (distance) C4'-P energy: -62.969
bonds (distance) P-C4' energy: -70.788
flat angles C4'-P-C4' energy: -74.539
flat angles P-C4'-P energy: -50.888
tors. eta vs tors. theta energy: -101.466
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: 5
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -1201.807267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.807267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.642483 (E_RNA)
where:
Base-Base interactions energy: -868.506
where: short stacking energy: -360.813
Base-Backbone interact. energy: -1.389
local terms energy: -333.965035
where:
bonds (distance) C4'-P energy: -60.720
bonds (distance) P-C4' energy: -56.200
flat angles C4'-P-C4' energy: -73.667
flat angles P-C4'-P energy: -48.625
tors. eta vs tors. theta energy: -94.753
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -1165.458949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.458949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.386838 (E_RNA)
where:
Base-Base interactions energy: -835.170
where: short stacking energy: -344.285
Base-Backbone interact. energy: -0.481
local terms energy: -337.468729
where:
bonds (distance) C4'-P energy: -71.061
bonds (distance) P-C4' energy: -51.278
flat angles C4'-P-C4' energy: -74.594
flat angles P-C4'-P energy: -49.430
tors. eta vs tors. theta energy: -91.106
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.733 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -1148.585025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.585025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.154482 (E_RNA)
where:
Base-Base interactions energy: -802.305
where: short stacking energy: -326.070
Base-Backbone interact. energy: 1.838
local terms energy: -349.687428
where:
bonds (distance) C4'-P energy: -67.578
bonds (distance) P-C4' energy: -65.415
flat angles C4'-P-C4' energy: -68.684
flat angles P-C4'-P energy: -49.369
tors. eta vs tors. theta energy: -98.640
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: 467
Temperature: 1.200000
Total energy: -1118.919430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.919430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.342087 (E_RNA)
where:
Base-Base interactions energy: -789.497
where: short stacking energy: -329.283
Base-Backbone interact. energy: -0.952
local terms energy: -329.892962
where:
bonds (distance) C4'-P energy: -46.661
bonds (distance) P-C4' energy: -67.482
flat angles C4'-P-C4' energy: -75.713
flat angles P-C4'-P energy: -48.895
tors. eta vs tors. theta energy: -91.141
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -1077.891061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.891061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.835224 (E_RNA)
where:
Base-Base interactions energy: -777.240
where: short stacking energy: -313.938
Base-Backbone interact. energy: 1.852
local terms energy: -305.447240
where:
bonds (distance) C4'-P energy: -42.050
bonds (distance) P-C4' energy: -58.979
flat angles C4'-P-C4' energy: -64.487
flat angles P-C4'-P energy: -48.917
tors. eta vs tors. theta energy: -91.014
Dist. restrs. and SS energy: 2.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -1047.385813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.385813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.793093 (E_RNA)
where:
Base-Base interactions energy: -756.909
where: short stacking energy: -299.232
Base-Backbone interact. energy: -0.000
local terms energy: -296.883633
where:
bonds (distance) C4'-P energy: -47.336
bonds (distance) P-C4' energy: -56.187
flat angles C4'-P-C4' energy: -63.180
flat angles P-C4'-P energy: -45.800
tors. eta vs tors. theta energy: -84.381
Dist. restrs. and SS energy: 6.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -946.856430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.856430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.730413 (E_RNA)
where:
Base-Base interactions energy: -686.993
where: short stacking energy: -261.620
Base-Backbone interact. energy: 0.191
local terms energy: -263.928302
where:
bonds (distance) C4'-P energy: -50.217
bonds (distance) P-C4' energy: -58.123
flat angles C4'-P-C4' energy: -57.287
flat angles P-C4'-P energy: -28.912
tors. eta vs tors. theta energy: -69.388
Dist. restrs. and SS energy: 3.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1335.009611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.009611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.638718 (E_RNA)
where:
Base-Base interactions energy: -955.101
where: short stacking energy: -376.632
Base-Backbone interact. energy: -3.075
local terms energy: -378.462847
where:
bonds (distance) C4'-P energy: -65.617
bonds (distance) P-C4' energy: -72.302
flat angles C4'-P-C4' energy: -83.544
flat angles P-C4'-P energy: -51.813
tors. eta vs tors. theta energy: -105.187
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: 2, replica: 1
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -1292.255097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.255097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.330177 (E_RNA)
where:
Base-Base interactions energy: -919.696
where: short stacking energy: -383.186
Base-Backbone interact. energy: -1.880
local terms energy: -371.852427
where:
bonds (distance) C4'-P energy: -69.068
bonds (distance) P-C4' energy: -56.399
flat angles C4'-P-C4' energy: -77.270
flat angles P-C4'-P energy: -58.157
tors. eta vs tors. theta energy: -110.959
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -1214.618581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.618581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.810441 (E_RNA)
where:
Base-Base interactions energy: -866.951
where: short stacking energy: -364.870
Base-Backbone interact. energy: -0.746
local terms energy: -349.113182
where:
bonds (distance) C4'-P energy: -63.482
bonds (distance) P-C4' energy: -63.952
flat angles C4'-P-C4' energy: -64.760
flat angles P-C4'-P energy: -53.137
tors. eta vs tors. theta energy: -103.783
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -1199.408728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.408728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.286561 (E_RNA)
where:
Base-Base interactions energy: -860.238
where: short stacking energy: -347.222
Base-Backbone interact. energy: 0.172
local terms energy: -340.446191
where:
bonds (distance) C4'-P energy: -60.753
bonds (distance) P-C4' energy: -64.754
flat angles C4'-P-C4' energy: -65.902
flat angles P-C4'-P energy: -55.769
tors. eta vs tors. theta energy: -93.267
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -1166.732154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.732154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.974121 (E_RNA)
where:
Base-Base interactions energy: -825.507
where: short stacking energy: -346.208
Base-Backbone interact. energy: 0.599
local terms energy: -344.066619
where:
bonds (distance) C4'-P energy: -59.881
bonds (distance) P-C4' energy: -55.606
flat angles C4'-P-C4' energy: -69.228
flat angles P-C4'-P energy: -54.049
tors. eta vs tors. theta energy: -105.304
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -1157.222832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.222832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.018916 (E_RNA)
where:
Base-Base interactions energy: -827.510
where: short stacking energy: -331.386
Base-Backbone interact. energy: -0.631
local terms energy: -330.878228
where:
bonds (distance) C4'-P energy: -61.021
bonds (distance) P-C4' energy: -59.208
flat angles C4'-P-C4' energy: -78.384
flat angles P-C4'-P energy: -40.206
tors. eta vs tors. theta energy: -92.058
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -1098.345565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.345565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.140400 (E_RNA)
where:
Base-Base interactions energy: -776.437
where: short stacking energy: -319.920
Base-Backbone interact. energy: -0.739
local terms energy: -322.964473
where:
bonds (distance) C4'-P energy: -61.920
bonds (distance) P-C4' energy: -55.317
flat angles C4'-P-C4' energy: -68.636
flat angles P-C4'-P energy: -44.079
tors. eta vs tors. theta energy: -93.012
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: 8, replica: 8
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -1075.930235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.930235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.286039 (E_RNA)
where:
Base-Base interactions energy: -777.932
where: short stacking energy: -326.940
Base-Backbone interact. energy: -0.786
local terms energy: -299.567419
where:
bonds (distance) C4'-P energy: -41.087
bonds (distance) P-C4' energy: -51.237
flat angles C4'-P-C4' energy: -61.322
flat angles P-C4'-P energy: -52.157
tors. eta vs tors. theta energy: -93.764
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -1080.648574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.648574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.216430 (E_RNA)
where:
Base-Base interactions energy: -760.134
where: short stacking energy: -308.834
Base-Backbone interact. energy: -0.430
local terms energy: -322.651574
where:
bonds (distance) C4'-P energy: -58.381
bonds (distance) P-C4' energy: -55.018
flat angles C4'-P-C4' energy: -71.524
flat angles P-C4'-P energy: -42.456
tors. eta vs tors. theta energy: -95.272
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: 10, replica: 10
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -961.568665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.568665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.127867 (E_RNA)
where:
Base-Base interactions energy: -698.522
where: short stacking energy: -278.116
Base-Backbone interact. energy: 4.335
local terms energy: -273.940908
where:
bonds (distance) C4'-P energy: -41.433
bonds (distance) P-C4' energy: -60.131
flat angles C4'-P-C4' energy: -53.699
flat angles P-C4'-P energy: -45.455
tors. eta vs tors. theta energy: -73.223
Dist. restrs. and SS energy: 6.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1343.644165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.644165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.401122 (E_RNA)
where:
Base-Base interactions energy: -962.111
where: short stacking energy: -365.744
Base-Backbone interact. energy: -1.362
local terms energy: -381.927963
where:
bonds (distance) C4'-P energy: -69.686
bonds (distance) P-C4' energy: -70.060
flat angles C4'-P-C4' energy: -80.432
flat angles P-C4'-P energy: -54.962
tors. eta vs tors. theta energy: -106.788
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -1288.143767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.143767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.778210 (E_RNA)
where:
Base-Base interactions energy: -916.903
where: short stacking energy: -374.833
Base-Backbone interact. energy: 3.516
local terms energy: -377.390549
where:
bonds (distance) C4'-P energy: -67.960
bonds (distance) P-C4' energy: -62.564
flat angles C4'-P-C4' energy: -80.360
flat angles P-C4'-P energy: -57.615
tors. eta vs tors. theta energy: -108.892
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -1236.524698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.524698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.035943 (E_RNA)
where:
Base-Base interactions energy: -863.945
where: short stacking energy: -354.527
Base-Backbone interact. energy: -2.418
local terms energy: -372.988127
where:
bonds (distance) C4'-P energy: -72.276
bonds (distance) P-C4' energy: -61.142
flat angles C4'-P-C4' energy: -79.946
flat angles P-C4'-P energy: -56.596
tors. eta vs tors. theta energy: -103.028
Dist. restrs. and SS energy: 2.511 (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: 5
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -1204.643150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.643150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.233310 (E_RNA)
where:
Base-Base interactions energy: -859.858
where: short stacking energy: -341.849
Base-Backbone interact. energy: 0.748
local terms energy: -347.123015
where:
bonds (distance) C4'-P energy: -53.120
bonds (distance) P-C4' energy: -63.374
flat angles C4'-P-C4' energy: -72.633
flat angles P-C4'-P energy: -49.650
tors. eta vs tors. theta energy: -108.347
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: 5, replica: 7
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -1176.756294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.756294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.417706 (E_RNA)
where:
Base-Base interactions energy: -841.409
where: short stacking energy: -342.864
Base-Backbone interact. energy: -0.863
local terms energy: -337.145605
where:
bonds (distance) C4'-P energy: -51.954
bonds (distance) P-C4' energy: -61.759
flat angles C4'-P-C4' energy: -71.047
flat angles P-C4'-P energy: -47.634
tors. eta vs tors. theta energy: -104.751
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -1137.765331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.765331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.301244 (E_RNA)
where:
Base-Base interactions energy: -808.756
where: short stacking energy: -325.439
Base-Backbone interact. energy: -1.540
local terms energy: -329.004537
where:
bonds (distance) C4'-P energy: -54.991
bonds (distance) P-C4' energy: -61.724
flat angles C4'-P-C4' energy: -77.524
flat angles P-C4'-P energy: -44.109
tors. eta vs tors. theta energy: -90.656
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -1082.805036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.805036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.428966 (E_RNA)
where:
Base-Base interactions energy: -770.342
where: short stacking energy: -306.011
Base-Backbone interact. energy: -0.841
local terms energy: -316.245922
where:
bonds (distance) C4'-P energy: -63.787
bonds (distance) P-C4' energy: -51.962
flat angles C4'-P-C4' energy: -70.596
flat angles P-C4'-P energy: -42.786
tors. eta vs tors. theta energy: -87.115
Dist. restrs. and SS energy: 4.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -1082.675198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.675198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.160992 (E_RNA)
where:
Base-Base interactions energy: -748.702
where: short stacking energy: -318.539
Base-Backbone interact. energy: -0.088
local terms energy: -336.371032
where:
bonds (distance) C4'-P energy: -61.689
bonds (distance) P-C4' energy: -69.041
flat angles C4'-P-C4' energy: -70.175
flat angles P-C4'-P energy: -38.191
tors. eta vs tors. theta energy: -97.276
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -1058.925603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.925603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.576092 (E_RNA)
where:
Base-Base interactions energy: -768.638
where: short stacking energy: -286.489
Base-Backbone interact. energy: 0.292
local terms energy: -292.230128
where:
bonds (distance) C4'-P energy: -53.054
bonds (distance) P-C4' energy: -55.128
flat angles C4'-P-C4' energy: -61.075
flat angles P-C4'-P energy: -35.171
tors. eta vs tors. theta energy: -87.803
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: 10
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -922.753246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.753246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.659836 (E_RNA)
where:
Base-Base interactions energy: -668.224
where: short stacking energy: -261.668
Base-Backbone interact. energy: 6.070
local terms energy: -270.505800
where:
bonds (distance) C4'-P energy: -47.073
bonds (distance) P-C4' energy: -48.845
flat angles C4'-P-C4' energy: -60.885
flat angles P-C4'-P energy: -46.370
tors. eta vs tors. theta energy: -67.333
Dist. restrs. and SS energy: 9.907 (S_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: 470
Temperature: 0.900000
Total energy: -1340.416514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.416514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.968530 (E_RNA)
where:
Base-Base interactions energy: -968.261
where: short stacking energy: -387.577
Base-Backbone interact. energy: -1.773
local terms energy: -371.934440
where:
bonds (distance) C4'-P energy: -68.812
bonds (distance) P-C4' energy: -69.322
flat angles C4'-P-C4' energy: -75.587
flat angles P-C4'-P energy: -54.048
tors. eta vs tors. theta energy: -104.165
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1277.900169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.900169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.144397 (E_RNA)
where:
Base-Base interactions energy: -915.393
where: short stacking energy: -393.328
Base-Backbone interact. energy: -1.528
local terms energy: -365.223275
where:
bonds (distance) C4'-P energy: -57.294
bonds (distance) P-C4' energy: -62.288
flat angles C4'-P-C4' energy: -74.332
flat angles P-C4'-P energy: -58.412
tors. eta vs tors. theta energy: -112.897
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: 3, replica: 9
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -1256.066272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.066272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.583573 (E_RNA)
where:
Base-Base interactions energy: -881.010
where: short stacking energy: -373.877
Base-Backbone interact. energy: -1.516
local terms energy: -375.058075
where:
bonds (distance) C4'-P energy: -71.484
bonds (distance) P-C4' energy: -63.284
flat angles C4'-P-C4' energy: -75.858
flat angles P-C4'-P energy: -53.933
tors. eta vs tors. theta energy: -110.499
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -1201.724314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.724314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.984568 (E_RNA)
where:
Base-Base interactions energy: -838.869
where: short stacking energy: -338.839
Base-Backbone interact. energy: -0.759
local terms energy: -365.356563
where:
bonds (distance) C4'-P energy: -66.908
bonds (distance) P-C4' energy: -69.397
flat angles C4'-P-C4' energy: -70.445
flat angles P-C4'-P energy: -55.685
tors. eta vs tors. theta energy: -102.922
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: 5, replica: 2
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -1173.617261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.617261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.091332 (E_RNA)
where:
Base-Base interactions energy: -832.625
where: short stacking energy: -353.420
Base-Backbone interact. energy: -1.536
local terms energy: -340.930449
where:
bonds (distance) C4'-P energy: -63.344
bonds (distance) P-C4' energy: -65.678
flat angles C4'-P-C4' energy: -75.473
flat angles P-C4'-P energy: -42.113
tors. eta vs tors. theta energy: -94.323
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -1163.971804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.971804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.402231 (E_RNA)
where:
Base-Base interactions energy: -824.244
where: short stacking energy: -341.578
Base-Backbone interact. energy: -1.425
local terms energy: -339.733630
where:
bonds (distance) C4'-P energy: -57.623
bonds (distance) P-C4' energy: -58.839
flat angles C4'-P-C4' energy: -79.760
flat angles P-C4'-P energy: -46.144
tors. eta vs tors. theta energy: -97.369
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: 7, replica: 8
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -1112.322756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.322756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.520916 (E_RNA)
where:
Base-Base interactions energy: -783.872
where: short stacking energy: -320.409
Base-Backbone interact. energy: -1.247
local terms energy: -328.401716
where:
bonds (distance) C4'-P energy: -57.815
bonds (distance) P-C4' energy: -59.682
flat angles C4'-P-C4' energy: -76.530
flat angles P-C4'-P energy: -46.234
tors. eta vs tors. theta energy: -88.141
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: 6
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -1095.902143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.902143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.327229 (E_RNA)
where:
Base-Base interactions energy: -804.684
where: short stacking energy: -315.992
Base-Backbone interact. energy: 0.670
local terms energy: -295.313085
where:
bonds (distance) C4'-P energy: -33.911
bonds (distance) P-C4' energy: -54.708
flat angles C4'-P-C4' energy: -67.751
flat angles P-C4'-P energy: -48.625
tors. eta vs tors. theta energy: -90.319
Dist. restrs. and SS energy: 3.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -1072.693542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.693542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.928030 (E_RNA)
where:
Base-Base interactions energy: -787.802
where: short stacking energy: -310.151
Base-Backbone interact. energy: -0.869
local terms energy: -286.257395
where:
bonds (distance) C4'-P energy: -54.312
bonds (distance) P-C4' energy: -44.885
flat angles C4'-P-C4' energy: -58.156
flat angles P-C4'-P energy: -41.957
tors. eta vs tors. theta energy: -86.946
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: 10, replica: 10
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -945.854236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.854236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.839913 (E_RNA)
where:
Base-Base interactions energy: -677.707
where: short stacking energy: -258.575
Base-Backbone interact. energy: -1.127
local terms energy: -273.006683
where:
bonds (distance) C4'-P energy: -45.720
bonds (distance) P-C4' energy: -59.002
flat angles C4'-P-C4' energy: -60.917
flat angles P-C4'-P energy: -30.533
tors. eta vs tors. theta energy: -76.835
Dist. restrs. and SS energy: 5.986 (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: 3
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1327.258253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.258253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.516027 (E_RNA)
where:
Base-Base interactions energy: -963.012
where: short stacking energy: -383.020
Base-Backbone interact. energy: -1.603
local terms energy: -364.901379
where:
bonds (distance) C4'-P energy: -67.788
bonds (distance) P-C4' energy: -60.236
flat angles C4'-P-C4' energy: -79.020
flat angles P-C4'-P energy: -50.400
tors. eta vs tors. theta energy: -107.458
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: 2, replica: 1
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -1304.545121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.545121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.471542 (E_RNA)
where:
Base-Base interactions energy: -930.590
where: short stacking energy: -368.810
Base-Backbone interact. energy: -1.413
local terms energy: -374.686492
where:
bonds (distance) C4'-P energy: -60.072
bonds (distance) P-C4' energy: -76.996
flat angles C4'-P-C4' energy: -70.759
flat angles P-C4'-P energy: -53.599
tors. eta vs tors. theta energy: -113.261
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -1244.844569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.844569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.788331 (E_RNA)
where:
Base-Base interactions energy: -899.391
where: short stacking energy: -372.501
Base-Backbone interact. energy: -0.464
local terms energy: -346.933322
where:
bonds (distance) C4'-P energy: -60.505
bonds (distance) P-C4' energy: -46.694
flat angles C4'-P-C4' energy: -74.270
flat angles P-C4'-P energy: -56.558
tors. eta vs tors. theta energy: -108.906
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -1185.537009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.537009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.049989 (E_RNA)
where:
Base-Base interactions energy: -849.980
where: short stacking energy: -342.910
Base-Backbone interact. energy: -0.583
local terms energy: -336.487706
where:
bonds (distance) C4'-P energy: -61.342
bonds (distance) P-C4' energy: -57.034
flat angles C4'-P-C4' energy: -74.411
flat angles P-C4'-P energy: -49.443
tors. eta vs tors. theta energy: -94.258
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -1186.393168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.393168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.384295 (E_RNA)
where:
Base-Base interactions energy: -837.258
where: short stacking energy: -352.431
Base-Backbone interact. energy: 1.738
local terms energy: -353.111184
where:
bonds (distance) C4'-P energy: -65.121
bonds (distance) P-C4' energy: -58.172
flat angles C4'-P-C4' energy: -75.005
flat angles P-C4'-P energy: -52.800
tors. eta vs tors. theta energy: -102.012
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -1151.721958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.721958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.748881 (E_RNA)
where:
Base-Base interactions energy: -826.952
where: short stacking energy: -342.489
Base-Backbone interact. energy: -0.690
local terms energy: -326.107274
where:
bonds (distance) C4'-P energy: -63.750
bonds (distance) P-C4' energy: -47.828
flat angles C4'-P-C4' energy: -65.384
flat angles P-C4'-P energy: -50.929
tors. eta vs tors. theta energy: -98.216
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -1099.959042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.959042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.165744 (E_RNA)
where:
Base-Base interactions energy: -781.362
where: short stacking energy: -321.887
Base-Backbone interact. energy: 0.002
local terms energy: -322.805728
where:
bonds (distance) C4'-P energy: -51.584
bonds (distance) P-C4' energy: -55.347
flat angles C4'-P-C4' energy: -79.359
flat angles P-C4'-P energy: -41.230
tors. eta vs tors. theta energy: -95.285
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: 8, replica: 4
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -1094.732698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.732698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.149300 (E_RNA)
where:
Base-Base interactions energy: -791.579
where: short stacking energy: -327.794
Base-Backbone interact. energy: 2.080
local terms energy: -307.650047
where:
bonds (distance) C4'-P energy: -46.729
bonds (distance) P-C4' energy: -52.875
flat angles C4'-P-C4' energy: -63.917
flat angles P-C4'-P energy: -47.088
tors. eta vs tors. theta energy: -97.042
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: 6
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -1050.228255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.228255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.200734 (E_RNA)
where:
Base-Base interactions energy: -772.370
where: short stacking energy: -300.416
Base-Backbone interact. energy: -0.150
local terms energy: -280.680856
where:
bonds (distance) C4'-P energy: -51.109
bonds (distance) P-C4' energy: -47.928
flat angles C4'-P-C4' energy: -61.142
flat angles P-C4'-P energy: -41.237
tors. eta vs tors. theta energy: -79.264
Dist. restrs. and SS energy: 2.972 (S_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: 471
Temperature: 1.350000
Total energy: -936.144802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.144802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.919585 (E_RNA)
where:
Base-Base interactions energy: -649.829
where: short stacking energy: -254.675
Base-Backbone interact. energy: -1.090
local terms energy: -290.000195
where:
bonds (distance) C4'-P energy: -60.638
bonds (distance) P-C4' energy: -57.430
flat angles C4'-P-C4' energy: -62.152
flat angles P-C4'-P energy: -40.301
tors. eta vs tors. theta energy: -69.479
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: 1, replica: 3
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1354.606439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.606439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.792338 (E_RNA)
where:
Base-Base interactions energy: -973.485
where: short stacking energy: -399.019
Base-Backbone interact. energy: -2.523
local terms energy: -380.784398
where:
bonds (distance) C4'-P energy: -64.766
bonds (distance) P-C4' energy: -68.550
flat angles C4'-P-C4' energy: -74.406
flat angles P-C4'-P energy: -60.737
tors. eta vs tors. theta energy: -112.326
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -1291.277277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.277277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.579212 (E_RNA)
where:
Base-Base interactions energy: -936.214
where: short stacking energy: -378.228
Base-Backbone interact. energy: -1.808
local terms energy: -355.750764
where:
bonds (distance) C4'-P energy: -62.071
bonds (distance) P-C4' energy: -55.358
flat angles C4'-P-C4' energy: -78.783
flat angles P-C4'-P energy: -52.842
tors. eta vs tors. theta energy: -106.697
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -1202.210230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.210230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.630457 (E_RNA)
where:
Base-Base interactions energy: -858.150
where: short stacking energy: -348.803
Base-Backbone interact. energy: -0.890
local terms energy: -344.589703
where:
bonds (distance) C4'-P energy: -57.795
bonds (distance) P-C4' energy: -58.240
flat angles C4'-P-C4' energy: -74.986
flat angles P-C4'-P energy: -52.252
tors. eta vs tors. theta energy: -101.317
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: 4, replica: 9
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -1208.927178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.927178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.696194 (E_RNA)
where:
Base-Base interactions energy: -867.826
where: short stacking energy: -365.820
Base-Backbone interact. energy: -1.014
local terms energy: -341.856247
where:
bonds (distance) C4'-P energy: -57.330
bonds (distance) P-C4' energy: -54.399
flat angles C4'-P-C4' energy: -75.986
flat angles P-C4'-P energy: -54.694
tors. eta vs tors. theta energy: -99.447
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -1186.984267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.984267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.412365 (E_RNA)
where:
Base-Base interactions energy: -845.181
where: short stacking energy: -362.407
Base-Backbone interact. energy: -0.310
local terms energy: -344.604821
where:
bonds (distance) C4'-P energy: -57.482
bonds (distance) P-C4' energy: -64.357
flat angles C4'-P-C4' energy: -62.289
flat angles P-C4'-P energy: -53.701
tors. eta vs tors. theta energy: -106.774
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -1171.084582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.084582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.379745 (E_RNA)
where:
Base-Base interactions energy: -838.511
where: short stacking energy: -336.460
Base-Backbone interact. energy: -1.734
local terms energy: -333.134919
where:
bonds (distance) C4'-P energy: -44.485
bonds (distance) P-C4' energy: -64.058
flat angles C4'-P-C4' energy: -71.785
flat angles P-C4'-P energy: -52.533
tors. eta vs tors. theta energy: -100.274
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -1130.534014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.534014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.921318 (E_RNA)
where:
Base-Base interactions energy: -815.902
where: short stacking energy: -325.704
Base-Backbone interact. energy: -0.395
local terms energy: -315.623980
where:
bonds (distance) C4'-P energy: -61.337
bonds (distance) P-C4' energy: -59.030
flat angles C4'-P-C4' energy: -60.356
flat angles P-C4'-P energy: -37.573
tors. eta vs tors. theta energy: -97.328
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: 8
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -1085.852885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.852885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.814303 (E_RNA)
where:
Base-Base interactions energy: -788.287
where: short stacking energy: -329.336
Base-Backbone interact. energy: 1.567
local terms energy: -305.094922
where:
bonds (distance) C4'-P energy: -50.752
bonds (distance) P-C4' energy: -51.851
flat angles C4'-P-C4' energy: -71.210
flat angles P-C4'-P energy: -42.264
tors. eta vs tors. theta energy: -89.019
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: 9, replica: 10
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -969.087659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.087659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.199042 (E_RNA)
where:
Base-Base interactions energy: -699.663
where: short stacking energy: -270.809
Base-Backbone interact. energy: -1.760
local terms energy: -276.776231
where:
bonds (distance) C4'-P energy: -61.890
bonds (distance) P-C4' energy: -55.165
flat angles C4'-P-C4' energy: -59.406
flat angles P-C4'-P energy: -29.019
tors. eta vs tors. theta energy: -71.297
Dist. restrs. and SS energy: 9.111 (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: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -1023.555102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.555102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.211338 (E_RNA)
where:
Base-Base interactions energy: -721.549
where: short stacking energy: -285.773
Base-Backbone interact. energy: -1.650
local terms energy: -302.458851
where:
bonds (distance) C4'-P energy: -64.565
bonds (distance) P-C4' energy: -56.110
flat angles C4'-P-C4' energy: -60.668
flat angles P-C4'-P energy: -37.871
tors. eta vs tors. theta energy: -83.245
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1365.959766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.959766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.223022 (E_RNA)
where:
Base-Base interactions energy: -978.288
where: short stacking energy: -392.614
Base-Backbone interact. energy: -1.973
local terms energy: -387.962055
where:
bonds (distance) C4'-P energy: -66.767
bonds (distance) P-C4' energy: -74.119
flat angles C4'-P-C4' energy: -77.002
flat angles P-C4'-P energy: -62.970
tors. eta vs tors. theta energy: -107.104
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -1294.748830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.748830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.058080 (E_RNA)
where:
Base-Base interactions energy: -920.420
where: short stacking energy: -387.913
Base-Backbone interact. energy: -2.280
local terms energy: -374.543409
where:
bonds (distance) C4'-P energy: -64.603
bonds (distance) P-C4' energy: -62.839
flat angles C4'-P-C4' energy: -76.300
flat angles P-C4'-P energy: -56.427
tors. eta vs tors. theta energy: -114.374
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -1213.664533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.664533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.769735 (E_RNA)
where:
Base-Base interactions energy: -868.174
where: short stacking energy: -356.261
Base-Backbone interact. energy: 0.547
local terms energy: -348.143119
where:
bonds (distance) C4'-P energy: -56.501
bonds (distance) P-C4' energy: -65.415
flat angles C4'-P-C4' energy: -77.654
flat angles P-C4'-P energy: -45.389
tors. eta vs tors. theta energy: -103.184
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -1205.479271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.479271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.880822 (E_RNA)
where:
Base-Base interactions energy: -848.370
where: short stacking energy: -333.473
Base-Backbone interact. energy: -2.634
local terms energy: -356.918183
where:
bonds (distance) C4'-P energy: -59.139
bonds (distance) P-C4' energy: -70.019
flat angles C4'-P-C4' energy: -77.167
flat angles P-C4'-P energy: -53.760
tors. eta vs tors. theta energy: -96.833
Dist. restrs. and SS energy: 2.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -1178.007115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.007115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.404313 (E_RNA)
where:
Base-Base interactions energy: -836.155
where: short stacking energy: -354.871
Base-Backbone interact. energy: -0.783
local terms energy: -343.466584
where:
bonds (distance) C4'-P energy: -60.995
bonds (distance) P-C4' energy: -65.674
flat angles C4'-P-C4' energy: -76.562
flat angles P-C4'-P energy: -44.934
tors. eta vs tors. theta energy: -95.301
Dist. restrs. and SS energy: 2.397 (S_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: 473
Temperature: 1.150000
Total energy: -1168.036066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.036066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.982056 (E_RNA)
where:
Base-Base interactions energy: -825.555
where: short stacking energy: -345.998
Base-Backbone interact. energy: 2.041
local terms energy: -346.468579
where:
bonds (distance) C4'-P energy: -69.656
bonds (distance) P-C4' energy: -52.477
flat angles C4'-P-C4' energy: -70.885
flat angles P-C4'-P energy: -50.632
tors. eta vs tors. theta energy: -102.818
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -1125.298622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.298622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.919698 (E_RNA)
where:
Base-Base interactions energy: -806.029
where: short stacking energy: -328.682
Base-Backbone interact. energy: -0.697
local terms energy: -320.193303
where:
bonds (distance) C4'-P energy: -50.100
bonds (distance) P-C4' energy: -56.093
flat angles C4'-P-C4' energy: -74.874
flat angles P-C4'-P energy: -50.048
tors. eta vs tors. theta energy: -89.078
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -1073.293228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.293228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.307803 (E_RNA)
where:
Base-Base interactions energy: -775.151
where: short stacking energy: -307.661
Base-Backbone interact. energy: 1.615
local terms energy: -309.771348
where:
bonds (distance) C4'-P energy: -42.080
bonds (distance) P-C4' energy: -59.824
flat angles C4'-P-C4' energy: -71.843
flat angles P-C4'-P energy: -40.665
tors. eta vs tors. theta energy: -95.359
Dist. restrs. and SS energy: 10.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -1003.779280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.779280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.098362 (E_RNA)
where:
Base-Base interactions energy: -697.782
where: short stacking energy: -282.209
Base-Backbone interact. energy: 0.625
local terms energy: -311.940629
where:
bonds (distance) C4'-P energy: -66.912
bonds (distance) P-C4' energy: -50.107
flat angles C4'-P-C4' energy: -61.032
flat angles P-C4'-P energy: -55.612
tors. eta vs tors. theta energy: -78.278
Dist. restrs. and SS energy: 5.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -1044.040763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.040763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.176779 (E_RNA)
where:
Base-Base interactions energy: -746.016
where: short stacking energy: -299.678
Base-Backbone interact. energy: -0.672
local terms energy: -302.707805
where:
bonds (distance) C4'-P energy: -47.199
bonds (distance) P-C4' energy: -58.036
flat angles C4'-P-C4' energy: -63.754
flat angles P-C4'-P energy: -44.556
tors. eta vs tors. theta energy: -89.163
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1337.705250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.705250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.767429 (E_RNA)
where:
Base-Base interactions energy: -964.128
where: short stacking energy: -385.223
Base-Backbone interact. energy: -2.059
local terms energy: -373.579846
where:
bonds (distance) C4'-P energy: -69.975
bonds (distance) P-C4' energy: -65.732
flat angles C4'-P-C4' energy: -75.276
flat angles P-C4'-P energy: -57.612
tors. eta vs tors. theta energy: -104.985
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1313.200491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.200491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.173505 (E_RNA)
where:
Base-Base interactions energy: -929.234
where: short stacking energy: -379.670
Base-Backbone interact. energy: -2.588
local terms energy: -382.352110
where:
bonds (distance) C4'-P energy: -63.969
bonds (distance) P-C4' energy: -73.113
flat angles C4'-P-C4' energy: -71.745
flat angles P-C4'-P energy: -58.134
tors. eta vs tors. theta energy: -115.392
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: 3, replica: 2
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -1200.373103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.373103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.577197 (E_RNA)
where:
Base-Base interactions energy: -855.499
where: short stacking energy: -353.917
Base-Backbone interact. energy: -1.294
local terms energy: -346.479572
where:
bonds (distance) C4'-P energy: -66.987
bonds (distance) P-C4' energy: -66.191
flat angles C4'-P-C4' energy: -71.946
flat angles P-C4'-P energy: -46.358
tors. eta vs tors. theta energy: -94.998
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -1194.888193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.888193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.023602 (E_RNA)
where:
Base-Base interactions energy: -873.086
where: short stacking energy: -346.748
Base-Backbone interact. energy: 0.876
local terms energy: -324.813541
where:
bonds (distance) C4'-P energy: -59.770
bonds (distance) P-C4' energy: -50.588
flat angles C4'-P-C4' energy: -68.285
flat angles P-C4'-P energy: -45.017
tors. eta vs tors. theta energy: -101.153
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: 5, replica: 7
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -1188.431698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.431698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.695531 (E_RNA)
where:
Base-Base interactions energy: -846.478
where: short stacking energy: -337.615
Base-Backbone interact. energy: -0.306
local terms energy: -343.911870
where:
bonds (distance) C4'-P energy: -55.451
bonds (distance) P-C4' energy: -58.468
flat angles C4'-P-C4' energy: -73.408
flat angles P-C4'-P energy: -51.815
tors. eta vs tors. theta energy: -104.770
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -1163.175378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.175378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.747693 (E_RNA)
where:
Base-Base interactions energy: -834.882
where: short stacking energy: -344.001
Base-Backbone interact. energy: -1.049
local terms energy: -329.816470
where:
bonds (distance) C4'-P energy: -57.253
bonds (distance) P-C4' energy: -61.739
flat angles C4'-P-C4' energy: -63.846
flat angles P-C4'-P energy: -50.311
tors. eta vs tors. theta energy: -96.667
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: 4
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -1117.364766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.364766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.648230 (E_RNA)
where:
Base-Base interactions energy: -800.282
where: short stacking energy: -307.310
Base-Backbone interact. energy: -1.940
local terms energy: -318.426297
where:
bonds (distance) C4'-P energy: -52.115
bonds (distance) P-C4' energy: -58.278
flat angles C4'-P-C4' energy: -70.262
flat angles P-C4'-P energy: -47.212
tors. eta vs tors. theta energy: -90.559
Dist. restrs. and SS energy: 3.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -1104.209698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.209698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.961278 (E_RNA)
where:
Base-Base interactions energy: -790.061
where: short stacking energy: -327.821
Base-Backbone interact. energy: -0.846
local terms energy: -315.054023
where:
bonds (distance) C4'-P energy: -52.047
bonds (distance) P-C4' energy: -65.544
flat angles C4'-P-C4' energy: -69.777
flat angles P-C4'-P energy: -41.285
tors. eta vs tors. theta energy: -86.401
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -1041.849477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.849477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.187267 (E_RNA)
where:
Base-Base interactions energy: -773.988
where: short stacking energy: -313.476
Base-Backbone interact. energy: 1.289
local terms energy: -275.488185
where:
bonds (distance) C4'-P energy: -50.113
bonds (distance) P-C4' energy: -39.697
flat angles C4'-P-C4' energy: -63.933
flat angles P-C4'-P energy: -38.211
tors. eta vs tors. theta energy: -83.534
Dist. restrs. and SS energy: 6.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -994.236511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.236511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.317758 (E_RNA)
where:
Base-Base interactions energy: -726.031
where: short stacking energy: -272.838
Base-Backbone interact. energy: 1.461
local terms energy: -276.747974
where:
bonds (distance) C4'-P energy: -49.512
bonds (distance) P-C4' energy: -64.066
flat angles C4'-P-C4' energy: -59.837
flat angles P-C4'-P energy: -28.535
tors. eta vs tors. theta energy: -74.797
Dist. restrs. and SS energy: 7.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1348.245061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.245061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.336137 (E_RNA)
where:
Base-Base interactions energy: -969.960
where: short stacking energy: -386.625
Base-Backbone interact. energy: -2.390
local terms energy: -376.986743
where:
bonds (distance) C4'-P energy: -71.397
bonds (distance) P-C4' energy: -61.487
flat angles C4'-P-C4' energy: -74.822
flat angles P-C4'-P energy: -61.907
tors. eta vs tors. theta energy: -107.374
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: 2, replica: 1
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -1304.104980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.104980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.199251 (E_RNA)
where:
Base-Base interactions energy: -910.155
where: short stacking energy: -375.926
Base-Backbone interact. energy: -1.332
local terms energy: -393.712450
where:
bonds (distance) C4'-P energy: -69.460
bonds (distance) P-C4' energy: -71.269
flat angles C4'-P-C4' energy: -82.732
flat angles P-C4'-P energy: -52.895
tors. eta vs tors. theta energy: -117.357
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: 3, replica: 2
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -1205.954914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.954914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.378014 (E_RNA)
where:
Base-Base interactions energy: -847.948
where: short stacking energy: -354.477
Base-Backbone interact. energy: -1.067
local terms energy: -358.362687
where:
bonds (distance) C4'-P energy: -68.331
bonds (distance) P-C4' energy: -62.246
flat angles C4'-P-C4' energy: -78.191
flat angles P-C4'-P energy: -55.059
tors. eta vs tors. theta energy: -94.537
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -1202.889830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.889830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.284144 (E_RNA)
where:
Base-Base interactions energy: -853.092
where: short stacking energy: -356.684
Base-Backbone interact. energy: -1.167
local terms energy: -350.024757
where:
bonds (distance) C4'-P energy: -60.217
bonds (distance) P-C4' energy: -68.595
flat angles C4'-P-C4' energy: -69.598
flat angles P-C4'-P energy: -47.868
tors. eta vs tors. theta energy: -103.747
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -1192.548444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.548444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.903617 (E_RNA)
where:
Base-Base interactions energy: -855.479
where: short stacking energy: -339.335
Base-Backbone interact. energy: 1.399
local terms energy: -340.823707
where:
bonds (distance) C4'-P energy: -61.209
bonds (distance) P-C4' energy: -54.274
flat angles C4'-P-C4' energy: -81.551
flat angles P-C4'-P energy: -45.402
tors. eta vs tors. theta energy: -98.387
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -1155.315900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.315900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.449654 (E_RNA)
where:
Base-Base interactions energy: -828.454
where: short stacking energy: -336.374
Base-Backbone interact. energy: 0.898
local terms energy: -329.893286
where:
bonds (distance) C4'-P energy: -59.873
bonds (distance) P-C4' energy: -50.919
flat angles C4'-P-C4' energy: -69.055
flat angles P-C4'-P energy: -49.247
tors. eta vs tors. theta energy: -100.798
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -1152.233439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.233439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.089654 (E_RNA)
where:
Base-Base interactions energy: -807.270
where: short stacking energy: -339.883
Base-Backbone interact. energy: -0.722
local terms energy: -348.097832
where:
bonds (distance) C4'-P energy: -62.773
bonds (distance) P-C4' energy: -64.663
flat angles C4'-P-C4' energy: -72.667
flat angles P-C4'-P energy: -47.215
tors. eta vs tors. theta energy: -100.780
Dist. restrs. and SS energy: 3.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -1105.508113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.508113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.383062 (E_RNA)
where:
Base-Base interactions energy: -793.436
where: short stacking energy: -331.376
Base-Backbone interact. energy: -0.090
local terms energy: -315.170546
where:
bonds (distance) C4'-P energy: -56.737
bonds (distance) P-C4' energy: -57.508
flat angles C4'-P-C4' energy: -67.981
flat angles P-C4'-P energy: -45.792
tors. eta vs tors. theta energy: -87.152
Dist. restrs. and SS energy: 2.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -1046.742647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.742647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.704451 (E_RNA)
where:
Base-Base interactions energy: -760.800
where: short stacking energy: -307.565
Base-Backbone interact. energy: 0.271
local terms energy: -288.175861
where:
bonds (distance) C4'-P energy: -56.780
bonds (distance) P-C4' energy: -48.454
flat angles C4'-P-C4' energy: -59.922
flat angles P-C4'-P energy: -42.134
tors. eta vs tors. theta energy: -80.886
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: 10, replica: 10
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -975.464898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.464898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.198698 (E_RNA)
where:
Base-Base interactions energy: -680.294
where: short stacking energy: -268.540
Base-Backbone interact. energy: 0.021
local terms energy: -298.925065
where:
bonds (distance) C4'-P energy: -58.854
bonds (distance) P-C4' energy: -63.324
flat angles C4'-P-C4' energy: -59.569
flat angles P-C4'-P energy: -41.276
tors. eta vs tors. theta energy: -75.901
Dist. restrs. and SS energy: 3.734 (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: 1
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1346.794263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.794263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.502974 (E_RNA)
where:
Base-Base interactions energy: -955.127
where: short stacking energy: -383.391
Base-Backbone interact. energy: -0.778
local terms energy: -393.598392
where:
bonds (distance) C4'-P energy: -71.450
bonds (distance) P-C4' energy: -67.366
flat angles C4'-P-C4' energy: -80.062
flat angles P-C4'-P energy: -62.223
tors. eta vs tors. theta energy: -112.497
Dist. restrs. and SS energy: 2.709 (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: 3
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -1308.062586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.062586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.641817 (E_RNA)
where:
Base-Base interactions energy: -929.056
where: short stacking energy: -378.803
Base-Backbone interact. energy: -1.813
local terms energy: -379.772754
where:
bonds (distance) C4'-P energy: -65.000
bonds (distance) P-C4' energy: -72.379
flat angles C4'-P-C4' energy: -78.494
flat angles P-C4'-P energy: -60.269
tors. eta vs tors. theta energy: -103.631
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: 3, replica: 2
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -1202.227254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.227254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.678467 (E_RNA)
where:
Base-Base interactions energy: -859.737
where: short stacking energy: -353.899
Base-Backbone interact. energy: -0.983
local terms energy: -342.958238
where:
bonds (distance) C4'-P energy: -55.934
bonds (distance) P-C4' energy: -64.267
flat angles C4'-P-C4' energy: -73.920
flat angles P-C4'-P energy: -50.243
tors. eta vs tors. theta energy: -98.594
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -1196.917215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.917215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.888274 (E_RNA)
where:
Base-Base interactions energy: -855.620
where: short stacking energy: -361.968
Base-Backbone interact. energy: -1.906
local terms energy: -342.361615
where:
bonds (distance) C4'-P energy: -54.862
bonds (distance) P-C4' energy: -63.676
flat angles C4'-P-C4' energy: -74.781
flat angles P-C4'-P energy: -44.275
tors. eta vs tors. theta energy: -104.767
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -1201.172540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.172540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.570833 (E_RNA)
where:
Base-Base interactions energy: -866.047
where: short stacking energy: -353.815
Base-Backbone interact. energy: -0.682
local terms energy: -336.841915
where:
bonds (distance) C4'-P energy: -55.062
bonds (distance) P-C4' energy: -63.750
flat angles C4'-P-C4' energy: -71.572
flat angles P-C4'-P energy: -42.990
tors. eta vs tors. theta energy: -103.467
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -1114.697462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.697462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.241349 (E_RNA)
where:
Base-Base interactions energy: -799.609
where: short stacking energy: -332.519
Base-Backbone interact. energy: 0.387
local terms energy: -319.019689
where:
bonds (distance) C4'-P energy: -52.570
bonds (distance) P-C4' energy: -51.634
flat angles C4'-P-C4' energy: -70.358
flat angles P-C4'-P energy: -56.752
tors. eta vs tors. theta energy: -87.706
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: 7, replica: 9
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -1152.701889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.701889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.295825 (E_RNA)
where:
Base-Base interactions energy: -811.913
where: short stacking energy: -332.251
Base-Backbone interact. energy: -1.711
local terms energy: -342.671924
where:
bonds (distance) C4'-P energy: -60.162
bonds (distance) P-C4' energy: -67.423
flat angles C4'-P-C4' energy: -71.717
flat angles P-C4'-P energy: -50.522
tors. eta vs tors. theta energy: -92.847
Dist. restrs. and SS energy: 3.594 (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: 6
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -1106.154554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.154554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.228301 (E_RNA)
where:
Base-Base interactions energy: -799.340
where: short stacking energy: -317.001
Base-Backbone interact. energy: -1.924
local terms energy: -308.192152
where:
bonds (distance) C4'-P energy: -52.281
bonds (distance) P-C4' energy: -51.990
flat angles C4'-P-C4' energy: -65.110
flat angles P-C4'-P energy: -49.661
tors. eta vs tors. theta energy: -89.150
Dist. restrs. and SS energy: 3.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -1030.143049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.143049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.345344 (E_RNA)
where:
Base-Base interactions energy: -740.966
where: short stacking energy: -293.703
Base-Backbone interact. energy: -2.138
local terms energy: -290.241010
where:
bonds (distance) C4'-P energy: -55.513
bonds (distance) P-C4' energy: -40.105
flat angles C4'-P-C4' energy: -65.602
flat angles P-C4'-P energy: -45.043
tors. eta vs tors. theta energy: -83.978
Dist. restrs. and SS energy: 3.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -971.194294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.194294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.834207 (E_RNA)
where:
Base-Base interactions energy: -711.905
where: short stacking energy: -276.007
Base-Backbone interact. energy: 10.549
local terms energy: -278.478429
where:
bonds (distance) C4'-P energy: -49.806
bonds (distance) P-C4' energy: -48.843
flat angles C4'-P-C4' energy: -66.227
flat angles P-C4'-P energy: -42.582
tors. eta vs tors. theta energy: -71.021
Dist. restrs. and SS energy: 8.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1329.643368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.643368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.502672 (E_RNA)
where:
Base-Base interactions energy: -941.383
where: short stacking energy: -387.705
Base-Backbone interact. energy: -0.164
local terms energy: -389.956115
where:
bonds (distance) C4'-P energy: -62.174
bonds (distance) P-C4' energy: -64.719
flat angles C4'-P-C4' energy: -80.896
flat angles P-C4'-P energy: -65.586
tors. eta vs tors. theta energy: -116.580
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -1311.652614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.652614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.243203 (E_RNA)
where:
Base-Base interactions energy: -941.010
where: short stacking energy: -377.395
Base-Backbone interact. energy: -1.188
local terms energy: -372.046069
where:
bonds (distance) C4'-P energy: -68.604
bonds (distance) P-C4' energy: -73.714
flat angles C4'-P-C4' energy: -74.322
flat angles P-C4'-P energy: -50.691
tors. eta vs tors. theta energy: -104.716
Dist. restrs. and SS energy: 2.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -1208.338094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.338094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.928263 (E_RNA)
where:
Base-Base interactions energy: -861.584
where: short stacking energy: -364.628
Base-Backbone interact. energy: -0.550
local terms energy: -347.794153
where:
bonds (distance) C4'-P energy: -53.736
bonds (distance) P-C4' energy: -65.946
flat angles C4'-P-C4' energy: -71.014
flat angles P-C4'-P energy: -50.905
tors. eta vs tors. theta energy: -106.195
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: 4, replica: 5
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -1197.875254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.875254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.938740 (E_RNA)
where:
Base-Base interactions energy: -853.528
where: short stacking energy: -359.036
Base-Backbone interact. energy: -1.030
local terms energy: -345.380118
where:
bonds (distance) C4'-P energy: -53.555
bonds (distance) P-C4' energy: -66.388
flat angles C4'-P-C4' energy: -77.996
flat angles P-C4'-P energy: -46.800
tors. eta vs tors. theta energy: -100.641
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: 5, replica: 7
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -1158.605402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.605402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.383633 (E_RNA)
where:
Base-Base interactions energy: -806.109
where: short stacking energy: -332.262
Base-Backbone interact. energy: -1.211
local terms energy: -353.063607
where:
bonds (distance) C4'-P energy: -65.441
bonds (distance) P-C4' energy: -62.628
flat angles C4'-P-C4' energy: -73.997
flat angles P-C4'-P energy: -49.681
tors. eta vs tors. theta energy: -101.317
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -1153.011523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.011523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.946962 (E_RNA)
where:
Base-Base interactions energy: -806.105
where: short stacking energy: -329.467
Base-Backbone interact. energy: -1.545
local terms energy: -349.297440
where:
bonds (distance) C4'-P energy: -57.228
bonds (distance) P-C4' energy: -57.969
flat angles C4'-P-C4' energy: -72.201
flat angles P-C4'-P energy: -58.497
tors. eta vs tors. theta energy: -103.402
Dist. restrs. and SS energy: 3.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -1095.440851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.440851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.043969 (E_RNA)
where:
Base-Base interactions energy: -787.386
where: short stacking energy: -311.574
Base-Backbone interact. energy: 1.100
local terms energy: -312.758346
where:
bonds (distance) C4'-P energy: -58.226
bonds (distance) P-C4' energy: -58.407
flat angles C4'-P-C4' energy: -70.582
flat angles P-C4'-P energy: -47.826
tors. eta vs tors. theta energy: -77.718
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -1089.656114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.656114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.782120 (E_RNA)
where:
Base-Base interactions energy: -779.604
where: short stacking energy: -314.243
Base-Backbone interact. energy: -1.408
local terms energy: -310.769987
where:
bonds (distance) C4'-P energy: -45.415
bonds (distance) P-C4' energy: -66.999
flat angles C4'-P-C4' energy: -60.069
flat angles P-C4'-P energy: -42.435
tors. eta vs tors. theta energy: -95.851
Dist. restrs. and SS energy: 2.126 (S_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: 477
Temperature: 1.300000
Total energy: -1040.735615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.735615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.470762 (E_RNA)
where:
Base-Base interactions energy: -746.536
where: short stacking energy: -295.655
Base-Backbone interact. energy: 0.068
local terms energy: -297.002955
where:
bonds (distance) C4'-P energy: -54.349
bonds (distance) P-C4' energy: -60.861
flat angles C4'-P-C4' energy: -59.522
flat angles P-C4'-P energy: -38.665
tors. eta vs tors. theta energy: -83.607
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -972.705799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.705799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.508702 (E_RNA)
where:
Base-Base interactions energy: -697.141
where: short stacking energy: -270.634
Base-Backbone interact. energy: 0.801
local terms energy: -283.168378
where:
bonds (distance) C4'-P energy: -54.961
bonds (distance) P-C4' energy: -52.660
flat angles C4'-P-C4' energy: -62.474
flat angles P-C4'-P energy: -36.523
tors. eta vs tors. theta energy: -76.551
Dist. restrs. and SS energy: 6.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1328.986065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.986065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.186009 (E_RNA)
where:
Base-Base interactions energy: -940.507
where: short stacking energy: -393.384
Base-Backbone interact. energy: -1.456
local terms energy: -390.744204
where:
bonds (distance) C4'-P energy: -68.771
bonds (distance) P-C4' energy: -69.253
flat angles C4'-P-C4' energy: -80.850
flat angles P-C4'-P energy: -53.621
tors. eta vs tors. theta energy: -118.249
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1307.797274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.797274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.973214 (E_RNA)
where:
Base-Base interactions energy: -939.566
where: short stacking energy: -362.103
Base-Backbone interact. energy: -2.962
local terms energy: -367.445012
where:
bonds (distance) C4'-P energy: -64.352
bonds (distance) P-C4' energy: -69.751
flat angles C4'-P-C4' energy: -75.311
flat angles P-C4'-P energy: -52.649
tors. eta vs tors. theta energy: -105.382
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: 3, replica: 2
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -1197.527277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.527277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.678416 (E_RNA)
where:
Base-Base interactions energy: -865.831
where: short stacking energy: -363.201
Base-Backbone interact. energy: -0.126
local terms energy: -334.246540
where:
bonds (distance) C4'-P energy: -52.724
bonds (distance) P-C4' energy: -60.213
flat angles C4'-P-C4' energy: -70.956
flat angles P-C4'-P energy: -44.996
tors. eta vs tors. theta energy: -105.358
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -1212.696954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.696954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.310409 (E_RNA)
where:
Base-Base interactions energy: -863.005
where: short stacking energy: -357.615
Base-Backbone interact. energy: 0.527
local terms energy: -351.832500
where:
bonds (distance) C4'-P energy: -67.012
bonds (distance) P-C4' energy: -56.969
flat angles C4'-P-C4' energy: -71.805
flat angles P-C4'-P energy: -53.338
tors. eta vs tors. theta energy: -102.709
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: 5, replica: 9
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -1181.112104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.112104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.449941 (E_RNA)
where:
Base-Base interactions energy: -835.725
where: short stacking energy: -332.168
Base-Backbone interact. energy: 0.288
local terms energy: -347.012817
where:
bonds (distance) C4'-P energy: -61.653
bonds (distance) P-C4' energy: -60.602
flat angles C4'-P-C4' energy: -68.749
flat angles P-C4'-P energy: -54.672
tors. eta vs tors. theta energy: -101.336
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: 6, replica: 7
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -1172.125878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.125878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.247946 (E_RNA)
where:
Base-Base interactions energy: -826.118
where: short stacking energy: -330.543
Base-Backbone interact. energy: 0.027
local terms energy: -348.157604
where:
bonds (distance) C4'-P energy: -61.584
bonds (distance) P-C4' energy: -59.623
flat angles C4'-P-C4' energy: -75.740
flat angles P-C4'-P energy: -48.996
tors. eta vs tors. theta energy: -102.214
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -1108.819391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.819391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.885013 (E_RNA)
where:
Base-Base interactions energy: -805.173
where: short stacking energy: -333.548
Base-Backbone interact. energy: -0.749
local terms energy: -305.962637
where:
bonds (distance) C4'-P energy: -49.436
bonds (distance) P-C4' energy: -46.085
flat angles C4'-P-C4' energy: -63.427
flat angles P-C4'-P energy: -48.808
tors. eta vs tors. theta energy: -98.207
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -1083.114831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.114831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.088350 (E_RNA)
where:
Base-Base interactions energy: -787.335
where: short stacking energy: -321.048
Base-Backbone interact. energy: 0.469
local terms energy: -299.223195
where:
bonds (distance) C4'-P energy: -62.245
bonds (distance) P-C4' energy: -42.437
flat angles C4'-P-C4' energy: -69.769
flat angles P-C4'-P energy: -36.197
tors. eta vs tors. theta energy: -88.575
Dist. restrs. and SS energy: 2.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -1067.067702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.067702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.559026 (E_RNA)
where:
Base-Base interactions energy: -752.319
where: short stacking energy: -284.467
Base-Backbone interact. energy: -1.810
local terms energy: -316.430395
where:
bonds (distance) C4'-P energy: -56.185
bonds (distance) P-C4' energy: -62.122
flat angles C4'-P-C4' energy: -68.132
flat angles P-C4'-P energy: -45.846
tors. eta vs tors. theta energy: -84.145
Dist. restrs. and SS energy: 3.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -968.367625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.367625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.370558 (E_RNA)
where:
Base-Base interactions energy: -703.543
where: short stacking energy: -281.205
Base-Backbone interact. energy: -0.127
local terms energy: -273.700837
where:
bonds (distance) C4'-P energy: -40.753
bonds (distance) P-C4' energy: -53.137
flat angles C4'-P-C4' energy: -56.300
flat angles P-C4'-P energy: -40.912
tors. eta vs tors. theta energy: -82.599
Dist. restrs. and SS energy: 9.003 (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: 1
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1325.253238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.253238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.384560 (E_RNA)
where:
Base-Base interactions energy: -945.551
where: short stacking energy: -386.607
Base-Backbone interact. energy: -0.868
local terms energy: -380.966175
where:
bonds (distance) C4'-P energy: -63.805
bonds (distance) P-C4' energy: -70.025
flat angles C4'-P-C4' energy: -76.025
flat angles P-C4'-P energy: -53.536
tors. eta vs tors. theta energy: -117.575
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -1302.806950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.806950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.960885 (E_RNA)
where:
Base-Base interactions energy: -924.756
where: short stacking energy: -369.012
Base-Backbone interact. energy: -3.176
local terms energy: -377.029653
where:
bonds (distance) C4'-P energy: -57.393
bonds (distance) P-C4' energy: -76.234
flat angles C4'-P-C4' energy: -78.920
flat angles P-C4'-P energy: -57.565
tors. eta vs tors. theta energy: -106.917
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -1224.968358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.968358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.345505 (E_RNA)
where:
Base-Base interactions energy: -879.704
where: short stacking energy: -344.436
Base-Backbone interact. energy: -2.210
local terms energy: -345.431212
where:
bonds (distance) C4'-P energy: -63.404
bonds (distance) P-C4' energy: -58.982
flat angles C4'-P-C4' energy: -70.209
flat angles P-C4'-P energy: -51.301
tors. eta vs tors. theta energy: -101.535
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -1213.020063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.020063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.422111 (E_RNA)
where:
Base-Base interactions energy: -850.355
where: short stacking energy: -351.957
Base-Backbone interact. energy: -0.999
local terms energy: -363.068406
where:
bonds (distance) C4'-P energy: -65.822
bonds (distance) P-C4' energy: -65.242
flat angles C4'-P-C4' energy: -77.795
flat angles P-C4'-P energy: -55.622
tors. eta vs tors. theta energy: -98.587
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -1182.474630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.474630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.369776 (E_RNA)
where:
Base-Base interactions energy: -830.215
where: short stacking energy: -359.596
Base-Backbone interact. energy: -1.620
local terms energy: -354.534542
where:
bonds (distance) C4'-P energy: -70.222
bonds (distance) P-C4' energy: -50.033
flat angles C4'-P-C4' energy: -76.291
flat angles P-C4'-P energy: -55.377
tors. eta vs tors. theta energy: -102.611
Dist. restrs. and SS energy: 3.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -1179.481501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.481501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.036832 (E_RNA)
where:
Base-Base interactions energy: -832.461
where: short stacking energy: -340.157
Base-Backbone interact. energy: -1.329
local terms energy: -348.247687
where:
bonds (distance) C4'-P energy: -72.074
bonds (distance) P-C4' energy: -63.120
flat angles C4'-P-C4' energy: -72.701
flat angles P-C4'-P energy: -40.121
tors. eta vs tors. theta energy: -100.232
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -1110.283541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.283541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.123979 (E_RNA)
where:
Base-Base interactions energy: -788.062
where: short stacking energy: -320.772
Base-Backbone interact. energy: -0.493
local terms energy: -324.569035
where:
bonds (distance) C4'-P energy: -55.588
bonds (distance) P-C4' energy: -61.941
flat angles C4'-P-C4' energy: -68.569
flat angles P-C4'-P energy: -42.782
tors. eta vs tors. theta energy: -95.688
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: 8, replica: 6
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -1061.333546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.333546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.814654 (E_RNA)
where:
Base-Base interactions energy: -760.672
where: short stacking energy: -302.012
Base-Backbone interact. energy: -1.384
local terms energy: -304.758695
where:
bonds (distance) C4'-P energy: -58.194
bonds (distance) P-C4' energy: -56.657
flat angles C4'-P-C4' energy: -64.683
flat angles P-C4'-P energy: -42.672
tors. eta vs tors. theta energy: -82.553
Dist. restrs. and SS energy: 5.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -1053.890179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.890179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.949988 (E_RNA)
where:
Base-Base interactions energy: -765.703
where: short stacking energy: -303.354
Base-Backbone interact. energy: 0.127
local terms energy: -291.374214
where:
bonds (distance) C4'-P energy: -60.592
bonds (distance) P-C4' energy: -54.145
flat angles C4'-P-C4' energy: -53.407
flat angles P-C4'-P energy: -42.162
tors. eta vs tors. theta energy: -81.068
Dist. restrs. and SS energy: 3.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -988.698747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.698747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.395644 (E_RNA)
where:
Base-Base interactions energy: -715.783
where: short stacking energy: -282.319
Base-Backbone interact. energy: 6.533
local terms energy: -283.146201
where:
bonds (distance) C4'-P energy: -56.714
bonds (distance) P-C4' energy: -46.919
flat angles C4'-P-C4' energy: -64.981
flat angles P-C4'-P energy: -38.682
tors. eta vs tors. theta energy: -75.849
Dist. restrs. and SS energy: 3.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1337.677317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.677317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.042297 (E_RNA)
where:
Base-Base interactions energy: -949.213
where: short stacking energy: -385.672
Base-Backbone interact. energy: -3.091
local terms energy: -386.737408
where:
bonds (distance) C4'-P energy: -73.312
bonds (distance) P-C4' energy: -66.354
flat angles C4'-P-C4' energy: -75.128
flat angles P-C4'-P energy: -58.619
tors. eta vs tors. theta energy: -113.324
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: 2, replica: 3
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -1294.482518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.482518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.235946 (E_RNA)
where:
Base-Base interactions energy: -924.585
where: short stacking energy: -367.061
Base-Backbone interact. energy: -2.131
local terms energy: -370.520345
where:
bonds (distance) C4'-P energy: -65.758
bonds (distance) P-C4' energy: -67.519
flat angles C4'-P-C4' energy: -82.139
flat angles P-C4'-P energy: -50.362
tors. eta vs tors. theta energy: -104.741
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: 3, replica: 9
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -1224.881004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.881004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.998791 (E_RNA)
where:
Base-Base interactions energy: -867.578
where: short stacking energy: -348.831
Base-Backbone interact. energy: -3.662
local terms energy: -355.758788
where:
bonds (distance) C4'-P energy: -59.430
bonds (distance) P-C4' energy: -68.544
flat angles C4'-P-C4' energy: -78.622
flat angles P-C4'-P energy: -50.614
tors. eta vs tors. theta energy: -98.550
Dist. restrs. and SS energy: 2.118 (S_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: 480
Temperature: 1.050000
Total energy: -1196.431564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.431564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.855688 (E_RNA)
where:
Base-Base interactions energy: -852.657
where: short stacking energy: -339.570
Base-Backbone interact. energy: -0.982
local terms energy: -344.266824
where:
bonds (distance) C4'-P energy: -68.005
bonds (distance) P-C4' energy: -55.477
flat angles C4'-P-C4' energy: -74.236
flat angles P-C4'-P energy: -46.807
tors. eta vs tors. theta energy: -99.743
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -1189.384927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.384927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.536945 (E_RNA)
where:
Base-Base interactions energy: -835.911
where: short stacking energy: -348.481
Base-Backbone interact. energy: -0.505
local terms energy: -355.121299
where:
bonds (distance) C4'-P energy: -68.750
bonds (distance) P-C4' energy: -62.978
flat angles C4'-P-C4' energy: -73.504
flat angles P-C4'-P energy: -43.176
tors. eta vs tors. theta energy: -106.713
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: 5
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -1166.709603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.709603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.051867 (E_RNA)
where:
Base-Base interactions energy: -847.241
where: short stacking energy: -351.881
Base-Backbone interact. energy: -0.300
local terms energy: -321.510245
where:
bonds (distance) C4'-P energy: -59.741
bonds (distance) P-C4' energy: -53.703
flat angles C4'-P-C4' energy: -61.941
flat angles P-C4'-P energy: -44.835
tors. eta vs tors. theta energy: -101.290
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -1126.713514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.713514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.612969 (E_RNA)
where:
Base-Base interactions energy: -796.973
where: short stacking energy: -325.979
Base-Backbone interact. energy: -0.881
local terms energy: -332.759403
where:
bonds (distance) C4'-P energy: -61.857
bonds (distance) P-C4' energy: -60.148
flat angles C4'-P-C4' energy: -65.455
flat angles P-C4'-P energy: -50.088
tors. eta vs tors. theta energy: -95.212
Dist. restrs. and SS energy: 3.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -1086.141143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.141143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.451263 (E_RNA)
where:
Base-Base interactions energy: -779.659
where: short stacking energy: -325.146
Base-Backbone interact. energy: -1.179
local terms energy: -313.766491
where:
bonds (distance) C4'-P energy: -44.195
bonds (distance) P-C4' energy: -57.630
flat angles C4'-P-C4' energy: -70.407
flat angles P-C4'-P energy: -49.511
tors. eta vs tors. theta energy: -92.023
Dist. restrs. and SS energy: 5.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.153 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -1051.024977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.024977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.196699 (E_RNA)
where:
Base-Base interactions energy: -750.079
where: short stacking energy: -293.233
Base-Backbone interact. energy: -0.274
local terms energy: -302.844000
where:
bonds (distance) C4'-P energy: -54.990
bonds (distance) P-C4' energy: -57.496
flat angles C4'-P-C4' energy: -63.726
flat angles P-C4'-P energy: -49.999
tors. eta vs tors. theta energy: -76.633
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -966.652744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.652744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.236225 (E_RNA)
where:
Base-Base interactions energy: -689.073
where: short stacking energy: -274.077
Base-Backbone interact. energy: -0.320
local terms energy: -287.842267
where:
bonds (distance) C4'-P energy: -49.698
bonds (distance) P-C4' energy: -57.978
flat angles C4'-P-C4' energy: -63.899
flat angles P-C4'-P energy: -38.752
tors. eta vs tors. theta energy: -77.516
Dist. restrs. and SS energy: 10.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1336.824279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.824279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.075210 (E_RNA)
where:
Base-Base interactions energy: -952.452
where: short stacking energy: -377.773
Base-Backbone interact. energy: -2.730
local terms energy: -382.892757
where:
bonds (distance) C4'-P energy: -66.942
bonds (distance) P-C4' energy: -67.461
flat angles C4'-P-C4' energy: -83.454
flat angles P-C4'-P energy: -52.101
tors. eta vs tors. theta energy: -112.935
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -1296.635195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.635195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.606869 (E_RNA)
where:
Base-Base interactions energy: -929.454
where: short stacking energy: -364.927
Base-Backbone interact. energy: 0.614
local terms energy: -369.766755
where:
bonds (distance) C4'-P energy: -60.161
bonds (distance) P-C4' energy: -73.704
flat angles C4'-P-C4' energy: -80.397
flat angles P-C4'-P energy: -54.093
tors. eta vs tors. theta energy: -101.412
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -1236.649303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.649303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.473143 (E_RNA)
where:
Base-Base interactions energy: -880.285
where: short stacking energy: -356.095
Base-Backbone interact. energy: -1.460
local terms energy: -357.014216
where:
bonds (distance) C4'-P energy: -62.433
bonds (distance) P-C4' energy: -63.443
flat angles C4'-P-C4' energy: -73.550
flat angles P-C4'-P energy: -60.241
tors. eta vs tors. theta energy: -97.348
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -1185.326489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.326489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.873329 (E_RNA)
where:
Base-Base interactions energy: -826.697
where: short stacking energy: -317.412
Base-Backbone interact. energy: -1.969
local terms energy: -358.964256
where:
bonds (distance) C4'-P energy: -68.749
bonds (distance) P-C4' energy: -69.619
flat angles C4'-P-C4' energy: -74.638
flat angles P-C4'-P energy: -47.280
tors. eta vs tors. theta energy: -98.678
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -1175.927667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.927667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.252937 (E_RNA)
where:
Base-Base interactions energy: -835.275
where: short stacking energy: -350.562
Base-Backbone interact. energy: 0.221
local terms energy: -342.199429
where:
bonds (distance) C4'-P energy: -49.899
bonds (distance) P-C4' energy: -70.740
flat angles C4'-P-C4' energy: -75.953
flat angles P-C4'-P energy: -46.182
tors. eta vs tors. theta energy: -99.425
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -1116.581546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.581546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.605756 (E_RNA)
where:
Base-Base interactions energy: -811.978
where: short stacking energy: -327.625
Base-Backbone interact. energy: -0.788
local terms energy: -307.697511
where:
bonds (distance) C4'-P energy: -48.566
bonds (distance) P-C4' energy: -54.898
flat angles C4'-P-C4' energy: -70.475
flat angles P-C4'-P energy: -38.323
tors. eta vs tors. theta energy: -95.436
Dist. restrs. and SS energy: 3.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -1099.937540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.937540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.289491 (E_RNA)
where:
Base-Base interactions energy: -774.869
where: short stacking energy: -324.835
Base-Backbone interact. energy: -0.162
local terms energy: -330.792322
where:
bonds (distance) C4'-P energy: -59.857
bonds (distance) P-C4' energy: -71.356
flat angles C4'-P-C4' energy: -66.382
flat angles P-C4'-P energy: -44.044
tors. eta vs tors. theta energy: -89.153
Dist. restrs. and SS energy: 4.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -1082.607990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.607990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.291254 (E_RNA)
where:
Base-Base interactions energy: -786.912
where: short stacking energy: -306.222
Base-Backbone interact. energy: -0.861
local terms energy: -298.518756
where:
bonds (distance) C4'-P energy: -48.789
bonds (distance) P-C4' energy: -57.898
flat angles C4'-P-C4' energy: -72.068
flat angles P-C4'-P energy: -44.464
tors. eta vs tors. theta energy: -75.298
Dist. restrs. and SS energy: 3.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -1069.763346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.763346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.239869 (E_RNA)
where:
Base-Base interactions energy: -774.412
where: short stacking energy: -315.171
Base-Backbone interact. energy: -0.296
local terms energy: -297.531708
where:
bonds (distance) C4'-P energy: -51.533
bonds (distance) P-C4' energy: -58.436
flat angles C4'-P-C4' energy: -64.181
flat angles P-C4'-P energy: -39.780
tors. eta vs tors. theta energy: -83.603
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -964.107323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.107323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.955317 (E_RNA)
where:
Base-Base interactions energy: -704.282
where: short stacking energy: -276.066
Base-Backbone interact. energy: 3.359
local terms energy: -269.032427
where:
bonds (distance) C4'-P energy: -48.823
bonds (distance) P-C4' energy: -52.912
flat angles C4'-P-C4' energy: -72.410
flat angles P-C4'-P energy: -31.676
tors. eta vs tors. theta energy: -63.212
Dist. restrs. and SS energy: 5.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1319.161347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.161347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.609964 (E_RNA)
where:
Base-Base interactions energy: -944.028
where: short stacking energy: -383.776
Base-Backbone interact. energy: -2.352
local terms energy: -374.230261
where:
bonds (distance) C4'-P energy: -68.403
bonds (distance) P-C4' energy: -70.534
flat angles C4'-P-C4' energy: -68.571
flat angles P-C4'-P energy: -56.023
tors. eta vs tors. theta energy: -110.700
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -1312.668150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.668150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.870387 (E_RNA)
where:
Base-Base interactions energy: -940.372
where: short stacking energy: -389.077
Base-Backbone interact. energy: -2.128
local terms energy: -372.370676
where:
bonds (distance) C4'-P energy: -64.851
bonds (distance) P-C4' energy: -63.538
flat angles C4'-P-C4' energy: -78.514
flat angles P-C4'-P energy: -54.838
tors. eta vs tors. theta energy: -110.630
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -1233.996736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.996736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.804534 (E_RNA)
where:
Base-Base interactions energy: -891.448
where: short stacking energy: -354.113
Base-Backbone interact. energy: -2.196
local terms energy: -342.160709
where:
bonds (distance) C4'-P energy: -63.915
bonds (distance) P-C4' energy: -65.487
flat angles C4'-P-C4' energy: -68.740
flat angles P-C4'-P energy: -44.122
tors. eta vs tors. theta energy: -99.897
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -1208.282285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.282285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.473791 (E_RNA)
where:
Base-Base interactions energy: -865.538
where: short stacking energy: -351.200
Base-Backbone interact. energy: -1.790
local terms energy: -343.145807
where:
bonds (distance) C4'-P energy: -60.354
bonds (distance) P-C4' energy: -65.158
flat angles C4'-P-C4' energy: -69.264
flat angles P-C4'-P energy: -50.235
tors. eta vs tors. theta energy: -98.134
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: 5, replica: 2
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -1170.655156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.655156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.776841 (E_RNA)
where:
Base-Base interactions energy: -818.140
where: short stacking energy: -342.902
Base-Backbone interact. energy: -0.141
local terms energy: -353.495686
where:
bonds (distance) C4'-P energy: -65.767
bonds (distance) P-C4' energy: -63.115
flat angles C4'-P-C4' energy: -75.207
flat angles P-C4'-P energy: -48.548
tors. eta vs tors. theta energy: -100.859
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: 6, replica: 5
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -1140.763956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.763956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.245654 (E_RNA)
where:
Base-Base interactions energy: -819.242
where: short stacking energy: -334.016
Base-Backbone interact. energy: -0.064
local terms energy: -325.253722
where:
bonds (distance) C4'-P energy: -57.656
bonds (distance) P-C4' energy: -37.565
flat angles C4'-P-C4' energy: -76.347
flat angles P-C4'-P energy: -57.210
tors. eta vs tors. theta energy: -96.476
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -1104.329171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.329171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.388447 (E_RNA)
where:
Base-Base interactions energy: -795.237
where: short stacking energy: -317.304
Base-Backbone interact. energy: -0.661
local terms energy: -310.490023
where:
bonds (distance) C4'-P energy: -49.983
bonds (distance) P-C4' energy: -63.526
flat angles C4'-P-C4' energy: -62.554
flat angles P-C4'-P energy: -44.262
tors. eta vs tors. theta energy: -90.165
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -1074.238342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.238342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.275895 (E_RNA)
where:
Base-Base interactions energy: -756.144
where: short stacking energy: -310.882
Base-Backbone interact. energy: 2.976
local terms energy: -327.807108
where:
bonds (distance) C4'-P energy: -57.279
bonds (distance) P-C4' energy: -67.592
flat angles C4'-P-C4' energy: -64.701
flat angles P-C4'-P energy: -45.396
tors. eta vs tors. theta energy: -92.839
Dist. restrs. and SS energy: 4.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -1048.697184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.697184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.863715 (E_RNA)
where:
Base-Base interactions energy: -759.224
where: short stacking energy: -295.436
Base-Backbone interact. energy: -0.959
local terms energy: -290.681143
where:
bonds (distance) C4'-P energy: -50.843
bonds (distance) P-C4' energy: -54.831
flat angles C4'-P-C4' energy: -56.118
flat angles P-C4'-P energy: -43.923
tors. eta vs tors. theta energy: -84.966
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: 10, replica: 10
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -962.585062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.585062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.031296 (E_RNA)
where:
Base-Base interactions energy: -678.031
where: short stacking energy: -268.338
Base-Backbone interact. energy: -1.088
local terms energy: -288.912174
where:
bonds (distance) C4'-P energy: -53.936
bonds (distance) P-C4' energy: -51.739
flat angles C4'-P-C4' energy: -67.854
flat angles P-C4'-P energy: -43.588
tors. eta vs tors. theta energy: -71.797
Dist. restrs. and SS energy: 5.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1333.009577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.009577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.079367 (E_RNA)
where:
Base-Base interactions energy: -943.145
where: short stacking energy: -389.107
Base-Backbone interact. energy: -1.510
local terms energy: -391.217149
where:
bonds (distance) C4'-P energy: -61.969
bonds (distance) P-C4' energy: -65.844
flat angles C4'-P-C4' energy: -82.304
flat angles P-C4'-P energy: -64.610
tors. eta vs tors. theta energy: -116.491
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1298.046673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.046673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.211244 (E_RNA)
where:
Base-Base interactions energy: -931.899
where: short stacking energy: -369.535
Base-Backbone interact. energy: -2.550
local terms energy: -365.762333
where:
bonds (distance) C4'-P energy: -66.089
bonds (distance) P-C4' energy: -66.646
flat angles C4'-P-C4' energy: -71.995
flat angles P-C4'-P energy: -56.440
tors. eta vs tors. theta energy: -104.592
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -1243.144558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.144558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.422052 (E_RNA)
where:
Base-Base interactions energy: -883.276
where: short stacking energy: -362.938
Base-Backbone interact. energy: -1.083
local terms energy: -361.063122
where:
bonds (distance) C4'-P energy: -56.229
bonds (distance) P-C4' energy: -64.167
flat angles C4'-P-C4' energy: -76.425
flat angles P-C4'-P energy: -57.890
tors. eta vs tors. theta energy: -106.352
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -1200.792771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.792771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.092131 (E_RNA)
where:
Base-Base interactions energy: -838.392
where: short stacking energy: -339.622
Base-Backbone interact. energy: -0.570
local terms energy: -364.130383
where:
bonds (distance) C4'-P energy: -69.389
bonds (distance) P-C4' energy: -66.282
flat angles C4'-P-C4' energy: -74.406
flat angles P-C4'-P energy: -58.816
tors. eta vs tors. theta energy: -95.237
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -1186.914405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.914405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.622344 (E_RNA)
where:
Base-Base interactions energy: -838.369
where: short stacking energy: -349.097
Base-Backbone interact. energy: -1.604
local terms energy: -348.942962
where:
bonds (distance) C4'-P energy: -67.673
bonds (distance) P-C4' energy: -59.910
flat angles C4'-P-C4' energy: -75.531
flat angles P-C4'-P energy: -45.496
tors. eta vs tors. theta energy: -100.334
Dist. restrs. and SS energy: 1.708 (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: 4
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -1126.270446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.270446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.888270 (E_RNA)
where:
Base-Base interactions energy: -795.931
where: short stacking energy: -318.296
Base-Backbone interact. energy: -2.306
local terms energy: -331.650848
where:
bonds (distance) C4'-P energy: -57.987
bonds (distance) P-C4' energy: -66.033
flat angles C4'-P-C4' energy: -72.792
flat angles P-C4'-P energy: -45.548
tors. eta vs tors. theta energy: -89.290
Dist. restrs. and SS energy: 3.618 (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: 5
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -1147.758649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.758649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.064194 (E_RNA)
where:
Base-Base interactions energy: -821.053
where: short stacking energy: -318.797
Base-Backbone interact. energy: -1.777
local terms energy: -327.234131
where:
bonds (distance) C4'-P energy: -59.467
bonds (distance) P-C4' energy: -60.263
flat angles C4'-P-C4' energy: -73.348
flat angles P-C4'-P energy: -38.460
tors. eta vs tors. theta energy: -95.696
Dist. restrs. and SS energy: 2.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -1074.909583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.909583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.455306 (E_RNA)
where:
Base-Base interactions energy: -766.119
where: short stacking energy: -286.737
Base-Backbone interact. energy: -0.068
local terms energy: -311.267908
where:
bonds (distance) C4'-P energy: -51.089
bonds (distance) P-C4' energy: -64.394
flat angles C4'-P-C4' energy: -65.806
flat angles P-C4'-P energy: -50.140
tors. eta vs tors. theta energy: -79.838
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -1055.788875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.788875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.790185 (E_RNA)
where:
Base-Base interactions energy: -760.593
where: short stacking energy: -298.808
Base-Backbone interact. energy: 1.172
local terms energy: -302.369143
where:
bonds (distance) C4'-P energy: -57.675
bonds (distance) P-C4' energy: -54.111
flat angles C4'-P-C4' energy: -61.757
flat angles P-C4'-P energy: -43.808
tors. eta vs tors. theta energy: -85.018
Dist. restrs. and SS energy: 6.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -935.426218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.426218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.821280 (E_RNA)
where:
Base-Base interactions energy: -687.462
where: short stacking energy: -263.680
Base-Backbone interact. energy: -0.997
local terms energy: -258.362563
where:
bonds (distance) C4'-P energy: -45.311
bonds (distance) P-C4' energy: -54.569
flat angles C4'-P-C4' energy: -61.230
flat angles P-C4'-P energy: -32.150
tors. eta vs tors. theta energy: -65.102
Dist. restrs. and SS energy: 11.395 (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: 1
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1338.832191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.832191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.506560 (E_RNA)
where:
Base-Base interactions energy: -947.376
where: short stacking energy: -395.542
Base-Backbone interact. energy: -0.702
local terms energy: -392.428344
where:
bonds (distance) C4'-P energy: -66.631
bonds (distance) P-C4' energy: -72.290
flat angles C4'-P-C4' energy: -78.956
flat angles P-C4'-P energy: -55.179
tors. eta vs tors. theta energy: -119.372
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -1325.920662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.920662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.121451 (E_RNA)
where:
Base-Base interactions energy: -946.983
where: short stacking energy: -385.867
Base-Backbone interact. energy: -1.649
local terms energy: -379.489830
where:
bonds (distance) C4'-P energy: -64.035
bonds (distance) P-C4' energy: -70.047
flat angles C4'-P-C4' energy: -78.706
flat angles P-C4'-P energy: -57.318
tors. eta vs tors. theta energy: -109.384
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: 3, replica: 2
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -1206.881824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.881824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.138761 (E_RNA)
where:
Base-Base interactions energy: -856.104
where: short stacking energy: -351.593
Base-Backbone interact. energy: -0.249
local terms energy: -352.785821
where:
bonds (distance) C4'-P energy: -66.300
bonds (distance) P-C4' energy: -60.980
flat angles C4'-P-C4' energy: -66.544
flat angles P-C4'-P energy: -60.529
tors. eta vs tors. theta energy: -98.432
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -1220.125161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.125161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.483450 (E_RNA)
where:
Base-Base interactions energy: -869.417
where: short stacking energy: -346.566
Base-Backbone interact. energy: -0.780
local terms energy: -352.287100
where:
bonds (distance) C4'-P energy: -65.790
bonds (distance) P-C4' energy: -60.165
flat angles C4'-P-C4' energy: -70.720
flat angles P-C4'-P energy: -53.143
tors. eta vs tors. theta energy: -102.470
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -1168.353804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.353804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.452936 (E_RNA)
where:
Base-Base interactions energy: -833.103
where: short stacking energy: -345.990
Base-Backbone interact. energy: 0.896
local terms energy: -338.245714
where:
bonds (distance) C4'-P energy: -55.680
bonds (distance) P-C4' energy: -55.475
flat angles C4'-P-C4' energy: -70.560
flat angles P-C4'-P energy: -57.174
tors. eta vs tors. theta energy: -99.356
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -1156.309582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.309582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.671265 (E_RNA)
where:
Base-Base interactions energy: -815.999
where: short stacking energy: -329.850
Base-Backbone interact. energy: -1.969
local terms energy: -340.985420
where:
bonds (distance) C4'-P energy: -59.950
bonds (distance) P-C4' energy: -70.171
flat angles C4'-P-C4' energy: -76.826
flat angles P-C4'-P energy: -45.835
tors. eta vs tors. theta energy: -88.203
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -1092.793652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.793652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.267485 (E_RNA)
where:
Base-Base interactions energy: -777.901
where: short stacking energy: -301.436
Base-Backbone interact. energy: -0.586
local terms energy: -316.779908
where:
bonds (distance) C4'-P energy: -53.494
bonds (distance) P-C4' energy: -61.671
flat angles C4'-P-C4' energy: -64.245
flat angles P-C4'-P energy: -48.453
tors. eta vs tors. theta energy: -88.918
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -1103.943986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.943986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.200383 (E_RNA)
where:
Base-Base interactions energy: -782.679
where: short stacking energy: -316.076
Base-Backbone interact. energy: -1.413
local terms energy: -323.108753
where:
bonds (distance) C4'-P energy: -55.158
bonds (distance) P-C4' energy: -69.796
flat angles C4'-P-C4' energy: -69.661
flat angles P-C4'-P energy: -37.305
tors. eta vs tors. theta energy: -91.189
Dist. restrs. and SS energy: 3.256 (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: 6
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -1025.193634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.193634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.273577 (E_RNA)
where:
Base-Base interactions energy: -724.688
where: short stacking energy: -299.324
Base-Backbone interact. energy: 0.878
local terms energy: -305.463859
where:
bonds (distance) C4'-P energy: -44.086
bonds (distance) P-C4' energy: -56.114
flat angles C4'-P-C4' energy: -68.208
flat angles P-C4'-P energy: -47.857
tors. eta vs tors. theta energy: -89.199
Dist. restrs. and SS energy: 4.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -960.245524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.245524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.881225 (E_RNA)
where:
Base-Base interactions energy: -698.488
where: short stacking energy: -274.293
Base-Backbone interact. energy: -1.871
local terms energy: -265.522787
where:
bonds (distance) C4'-P energy: -58.813
bonds (distance) P-C4' energy: -41.109
flat angles C4'-P-C4' energy: -67.064
flat angles P-C4'-P energy: -35.212
tors. eta vs tors. theta energy: -63.325
Dist. restrs. and SS energy: 5.636 (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: 1
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1342.067237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.067237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.882511 (E_RNA)
where:
Base-Base interactions energy: -961.926
where: short stacking energy: -387.223
Base-Backbone interact. energy: -3.541
local terms energy: -378.855976
where:
bonds (distance) C4'-P energy: -62.974
bonds (distance) P-C4' energy: -68.436
flat angles C4'-P-C4' energy: -78.397
flat angles P-C4'-P energy: -52.564
tors. eta vs tors. theta energy: -116.485
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -1293.427381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.427381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.735101 (E_RNA)
where:
Base-Base interactions energy: -944.272
where: short stacking energy: -379.750
Base-Backbone interact. energy: -2.281
local terms energy: -349.181829
where:
bonds (distance) C4'-P energy: -57.087
bonds (distance) P-C4' energy: -57.048
flat angles C4'-P-C4' energy: -81.867
flat angles P-C4'-P energy: -47.891
tors. eta vs tors. theta energy: -105.289
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -1199.192843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.192843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.434296 (E_RNA)
where:
Base-Base interactions energy: -850.101
where: short stacking energy: -361.139
Base-Backbone interact. energy: -0.641
local terms energy: -350.691777
where:
bonds (distance) C4'-P energy: -64.253
bonds (distance) P-C4' energy: -63.405
flat angles C4'-P-C4' energy: -65.935
flat angles P-C4'-P energy: -56.483
tors. eta vs tors. theta energy: -100.616
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -1207.650220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.650220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.905444 (E_RNA)
where:
Base-Base interactions energy: -852.258
where: short stacking energy: -341.510
Base-Backbone interact. energy: -0.561
local terms energy: -356.086793
where:
bonds (distance) C4'-P energy: -63.522
bonds (distance) P-C4' energy: -61.197
flat angles C4'-P-C4' energy: -75.779
flat angles P-C4'-P energy: -58.215
tors. eta vs tors. theta energy: -97.374
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: 5, replica: 4
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -1174.301540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.301540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.383304 (E_RNA)
where:
Base-Base interactions energy: -840.339
where: short stacking energy: -358.705
Base-Backbone interact. energy: 0.141
local terms energy: -336.186172
where:
bonds (distance) C4'-P energy: -56.537
bonds (distance) P-C4' energy: -61.342
flat angles C4'-P-C4' energy: -71.471
flat angles P-C4'-P energy: -48.174
tors. eta vs tors. theta energy: -98.662
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: 6, replica: 8
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -1104.635458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.635458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.007929 (E_RNA)
where:
Base-Base interactions energy: -786.891
where: short stacking energy: -301.894
Base-Backbone interact. energy: 2.338
local terms energy: -323.454847
where:
bonds (distance) C4'-P energy: -63.270
bonds (distance) P-C4' energy: -64.497
flat angles C4'-P-C4' energy: -61.067
flat angles P-C4'-P energy: -43.380
tors. eta vs tors. theta energy: -91.241
Dist. restrs. and SS energy: 3.372 (S_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: 485
Temperature: 1.200000
Total energy: -1104.441874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.441874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.464409 (E_RNA)
where:
Base-Base interactions energy: -777.803
where: short stacking energy: -310.182
Base-Backbone interact. energy: 1.488
local terms energy: -331.148700
where:
bonds (distance) C4'-P energy: -53.148
bonds (distance) P-C4' energy: -67.017
flat angles C4'-P-C4' energy: -78.065
flat angles P-C4'-P energy: -45.694
tors. eta vs tors. theta energy: -87.225
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: 8, replica: 5
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -1065.043959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.043959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.837578 (E_RNA)
where:
Base-Base interactions energy: -794.328
where: short stacking energy: -299.237
Base-Backbone interact. energy: -1.864
local terms energy: -271.646107
where:
bonds (distance) C4'-P energy: -39.222
bonds (distance) P-C4' energy: -40.526
flat angles C4'-P-C4' energy: -70.673
flat angles P-C4'-P energy: -45.358
tors. eta vs tors. theta energy: -75.868
Dist. restrs. and SS energy: 2.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -1049.266018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.266018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.307878 (E_RNA)
where:
Base-Base interactions energy: -757.865
where: short stacking energy: -295.213
Base-Backbone interact. energy: -1.473
local terms energy: -295.970139
where:
bonds (distance) C4'-P energy: -55.141
bonds (distance) P-C4' energy: -51.050
flat angles C4'-P-C4' energy: -62.048
flat angles P-C4'-P energy: -41.796
tors. eta vs tors. theta energy: -85.935
Dist. restrs. and SS energy: 6.042 (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: 10
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -946.340621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.340621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.065116 (E_RNA)
where:
Base-Base interactions energy: -681.452
where: short stacking energy: -257.136
Base-Backbone interact. energy: -2.458
local terms energy: -268.155250
where:
bonds (distance) C4'-P energy: -49.143
bonds (distance) P-C4' energy: -53.653
flat angles C4'-P-C4' energy: -60.513
flat angles P-C4'-P energy: -36.372
tors. eta vs tors. theta energy: -68.474
Dist. restrs. and SS energy: 5.724 (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: 1
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1339.944397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.944397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.189495 (E_RNA)
where:
Base-Base interactions energy: -949.065
where: short stacking energy: -382.634
Base-Backbone interact. energy: -3.447
local terms energy: -389.954900
where:
bonds (distance) C4'-P energy: -64.246
bonds (distance) P-C4' energy: -76.052
flat angles C4'-P-C4' energy: -77.227
flat angles P-C4'-P energy: -56.976
tors. eta vs tors. theta energy: -115.454
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -1319.975007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.975007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.069988 (E_RNA)
where:
Base-Base interactions energy: -948.609
where: short stacking energy: -384.186
Base-Backbone interact. energy: -0.513
local terms energy: -373.947870
where:
bonds (distance) C4'-P energy: -68.573
bonds (distance) P-C4' energy: -71.821
flat angles C4'-P-C4' energy: -72.471
flat angles P-C4'-P energy: -50.669
tors. eta vs tors. theta energy: -110.413
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: 3, replica: 9
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -1232.364638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.364638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.193932 (E_RNA)
where:
Base-Base interactions energy: -891.584
where: short stacking energy: -375.561
Base-Backbone interact. energy: -1.103
local terms energy: -341.507390
where:
bonds (distance) C4'-P energy: -54.264
bonds (distance) P-C4' energy: -68.199
flat angles C4'-P-C4' energy: -70.661
flat angles P-C4'-P energy: -38.942
tors. eta vs tors. theta energy: -109.442
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: 4, replica: 2
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -1171.435587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.435587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.546570 (E_RNA)
where:
Base-Base interactions energy: -831.741
where: short stacking energy: -332.858
Base-Backbone interact. energy: -1.163
local terms energy: -342.404030
where:
bonds (distance) C4'-P energy: -65.332
bonds (distance) P-C4' energy: -60.708
flat angles C4'-P-C4' energy: -71.479
flat angles P-C4'-P energy: -52.257
tors. eta vs tors. theta energy: -92.628
Dist. restrs. and SS energy: 3.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -1186.072406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.072406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.653422 (E_RNA)
where:
Base-Base interactions energy: -838.183
where: short stacking energy: -340.594
Base-Backbone interact. energy: -0.865
local terms energy: -348.606309
where:
bonds (distance) C4'-P energy: -67.285
bonds (distance) P-C4' energy: -62.205
flat angles C4'-P-C4' energy: -68.214
flat angles P-C4'-P energy: -50.698
tors. eta vs tors. theta energy: -100.205
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -1129.008452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.008452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.389857 (E_RNA)
where:
Base-Base interactions energy: -806.069
where: short stacking energy: -334.456
Base-Backbone interact. energy: -0.574
local terms energy: -326.746391
where:
bonds (distance) C4'-P energy: -53.348
bonds (distance) P-C4' energy: -60.469
flat angles C4'-P-C4' energy: -68.923
flat angles P-C4'-P energy: -49.537
tors. eta vs tors. theta energy: -94.469
Dist. restrs. and SS energy: 4.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -1086.575754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.575754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.551210 (E_RNA)
where:
Base-Base interactions energy: -785.389
where: short stacking energy: -311.377
Base-Backbone interact. energy: -1.999
local terms energy: -301.163678
where:
bonds (distance) C4'-P energy: -57.500
bonds (distance) P-C4' energy: -51.970
flat angles C4'-P-C4' energy: -67.635
flat angles P-C4'-P energy: -38.239
tors. eta vs tors. theta energy: -85.820
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -1089.178162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.178162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.045967 (E_RNA)
where:
Base-Base interactions energy: -763.842
where: short stacking energy: -301.444
Base-Backbone interact. energy: -0.414
local terms energy: -327.789915
where:
bonds (distance) C4'-P energy: -61.843
bonds (distance) P-C4' energy: -57.250
flat angles C4'-P-C4' energy: -67.425
flat angles P-C4'-P energy: -52.408
tors. eta vs tors. theta energy: -88.864
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: 9, replica: 6
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -998.838374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.838374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.275036 (E_RNA)
where:
Base-Base interactions energy: -723.890
where: short stacking energy: -294.719
Base-Backbone interact. energy: -0.616
local terms energy: -278.769334
where:
bonds (distance) C4'-P energy: -52.525
bonds (distance) P-C4' energy: -57.563
flat angles C4'-P-C4' energy: -48.335
flat angles P-C4'-P energy: -45.254
tors. eta vs tors. theta energy: -75.092
Dist. restrs. and SS energy: 4.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -938.041498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.041498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.665227 (E_RNA)
where:
Base-Base interactions energy: -666.603
where: short stacking energy: -249.732
Base-Backbone interact. energy: 1.273
local terms energy: -281.334971
where:
bonds (distance) C4'-P energy: -53.713
bonds (distance) P-C4' energy: -56.504
flat angles C4'-P-C4' energy: -60.686
flat angles P-C4'-P energy: -43.895
tors. eta vs tors. theta energy: -66.538
Dist. restrs. and SS energy: 8.624 (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: 1
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1337.628890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.628890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.197435 (E_RNA)
where:
Base-Base interactions energy: -942.045
where: short stacking energy: -392.000
Base-Backbone interact. energy: -0.715
local terms energy: -396.437521
where:
bonds (distance) C4'-P energy: -71.360
bonds (distance) P-C4' energy: -73.217
flat angles C4'-P-C4' energy: -83.110
flat angles P-C4'-P energy: -51.605
tors. eta vs tors. theta energy: -117.145
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -1300.633224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.633224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.390860 (E_RNA)
where:
Base-Base interactions energy: -920.374
where: short stacking energy: -375.148
Base-Backbone interact. energy: -1.792
local terms energy: -380.224189
where:
bonds (distance) C4'-P energy: -66.695
bonds (distance) P-C4' energy: -56.605
flat angles C4'-P-C4' energy: -82.537
flat angles P-C4'-P energy: -58.885
tors. eta vs tors. theta energy: -115.503
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -1251.154734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.154734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.201295 (E_RNA)
where:
Base-Base interactions energy: -895.459
where: short stacking energy: -375.391
Base-Backbone interact. energy: -0.679
local terms energy: -357.063302
where:
bonds (distance) C4'-P energy: -64.353
bonds (distance) P-C4' energy: -60.350
flat angles C4'-P-C4' energy: -76.408
flat angles P-C4'-P energy: -49.130
tors. eta vs tors. theta energy: -106.823
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -1202.574349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.574349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.591840 (E_RNA)
where:
Base-Base interactions energy: -854.605
where: short stacking energy: -357.532
Base-Backbone interact. energy: -1.503
local terms energy: -348.484482
where:
bonds (distance) C4'-P energy: -71.030
bonds (distance) P-C4' energy: -55.668
flat angles C4'-P-C4' energy: -67.852
flat angles P-C4'-P energy: -52.207
tors. eta vs tors. theta energy: -101.728
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -1140.705617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.705617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.610988 (E_RNA)
where:
Base-Base interactions energy: -813.970
where: short stacking energy: -332.145
Base-Backbone interact. energy: 0.626
local terms energy: -329.267144
where:
bonds (distance) C4'-P energy: -52.209
bonds (distance) P-C4' energy: -62.995
flat angles C4'-P-C4' energy: -67.514
flat angles P-C4'-P energy: -53.911
tors. eta vs tors. theta energy: -92.638
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -1117.817313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.817313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.095137 (E_RNA)
where:
Base-Base interactions energy: -805.902
where: short stacking energy: -319.855
Base-Backbone interact. energy: 0.292
local terms energy: -314.485639
where:
bonds (distance) C4'-P energy: -69.024
bonds (distance) P-C4' energy: -54.891
flat angles C4'-P-C4' energy: -66.056
flat angles P-C4'-P energy: -34.373
tors. eta vs tors. theta energy: -90.142
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -1073.838923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.838923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.077371 (E_RNA)
where:
Base-Base interactions energy: -778.182
where: short stacking energy: -304.976
Base-Backbone interact. energy: 1.257
local terms energy: -299.152504
where:
bonds (distance) C4'-P energy: -62.407
bonds (distance) P-C4' energy: -63.530
flat angles C4'-P-C4' energy: -55.273
flat angles P-C4'-P energy: -34.048
tors. eta vs tors. theta energy: -83.895
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: 8, replica: 7
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -1071.440268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.440268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.242308 (E_RNA)
where:
Base-Base interactions energy: -762.776
where: short stacking energy: -298.378
Base-Backbone interact. energy: -1.961
local terms energy: -308.505718
where:
bonds (distance) C4'-P energy: -52.277
bonds (distance) P-C4' energy: -66.112
flat angles C4'-P-C4' energy: -57.402
flat angles P-C4'-P energy: -45.402
tors. eta vs tors. theta energy: -87.314
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -1045.866546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.866546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.307887 (E_RNA)
where:
Base-Base interactions energy: -749.947
where: short stacking energy: -286.634
Base-Backbone interact. energy: 5.692
local terms energy: -304.287397
where:
bonds (distance) C4'-P energy: -48.458
bonds (distance) P-C4' energy: -59.783
flat angles C4'-P-C4' energy: -64.726
flat angles P-C4'-P energy: -46.087
tors. eta vs tors. theta energy: -85.234
Dist. restrs. and SS energy: 2.441 (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: 10
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -967.028699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.028699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.415391 (E_RNA)
where:
Base-Base interactions energy: -691.325
where: short stacking energy: -250.282
Base-Backbone interact. energy: -2.123
local terms energy: -277.486253
where:
bonds (distance) C4'-P energy: -68.722
bonds (distance) P-C4' energy: -43.585
flat angles C4'-P-C4' energy: -56.455
flat angles P-C4'-P energy: -40.258
tors. eta vs tors. theta energy: -68.467
Dist. restrs. and SS energy: 3.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1318.863473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.863473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.731768 (E_RNA)
where:
Base-Base interactions energy: -937.114
where: short stacking energy: -363.266
Base-Backbone interact. energy: -2.649
local terms energy: -380.968846
where:
bonds (distance) C4'-P energy: -66.696
bonds (distance) P-C4' energy: -67.079
flat angles C4'-P-C4' energy: -83.053
flat angles P-C4'-P energy: -56.579
tors. eta vs tors. theta energy: -107.561
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: 2, replica: 1
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -1312.025691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.025691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.216936 (E_RNA)
where:
Base-Base interactions energy: -925.851
where: short stacking energy: -367.334
Base-Backbone interact. energy: -1.334
local terms energy: -387.031330
where:
bonds (distance) C4'-P energy: -68.683
bonds (distance) P-C4' energy: -75.200
flat angles C4'-P-C4' energy: -79.620
flat angles P-C4'-P energy: -47.612
tors. eta vs tors. theta energy: -115.916
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: 3, replica: 9
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -1241.549270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.549270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.179635 (E_RNA)
where:
Base-Base interactions energy: -883.702
where: short stacking energy: -368.034
Base-Backbone interact. energy: -1.451
local terms energy: -358.027246
where:
bonds (distance) C4'-P energy: -66.813
bonds (distance) P-C4' energy: -53.866
flat angles C4'-P-C4' energy: -76.570
flat angles P-C4'-P energy: -52.876
tors. eta vs tors. theta energy: -107.902
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -1195.182817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.182817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.999184 (E_RNA)
where:
Base-Base interactions energy: -859.817
where: short stacking energy: -344.145
Base-Backbone interact. energy: 0.843
local terms energy: -338.239579
where:
bonds (distance) C4'-P energy: -61.267
bonds (distance) P-C4' energy: -58.992
flat angles C4'-P-C4' energy: -70.516
flat angles P-C4'-P energy: -51.731
tors. eta vs tors. theta energy: -95.734
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -1157.314082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.314082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.902316 (E_RNA)
where:
Base-Base interactions energy: -846.346
where: short stacking energy: -343.000
Base-Backbone interact. energy: -2.278
local terms energy: -310.277909
where:
bonds (distance) C4'-P energy: -44.540
bonds (distance) P-C4' energy: -58.756
flat angles C4'-P-C4' energy: -66.909
flat angles P-C4'-P energy: -38.424
tors. eta vs tors. theta energy: -101.649
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: 6, replica: 4
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -1131.641475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.641475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.884800 (E_RNA)
where:
Base-Base interactions energy: -804.562
where: short stacking energy: -321.806
Base-Backbone interact. energy: -1.226
local terms energy: -327.097030
where:
bonds (distance) C4'-P energy: -51.596
bonds (distance) P-C4' energy: -62.082
flat angles C4'-P-C4' energy: -63.001
flat angles P-C4'-P energy: -52.754
tors. eta vs tors. theta energy: -97.663
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: 7, replica: 7
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -1106.807621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.807621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.933538 (E_RNA)
where:
Base-Base interactions energy: -792.328
where: short stacking energy: -325.415
Base-Backbone interact. energy: -0.764
local terms energy: -316.160775
where:
bonds (distance) C4'-P energy: -37.155
bonds (distance) P-C4' energy: -64.266
flat angles C4'-P-C4' energy: -71.847
flat angles P-C4'-P energy: -52.340
tors. eta vs tors. theta energy: -90.554
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -1060.499320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.499320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.513619 (E_RNA)
where:
Base-Base interactions energy: -768.742
where: short stacking energy: -312.185
Base-Backbone interact. energy: -1.082
local terms energy: -294.689072
where:
bonds (distance) C4'-P energy: -61.334
bonds (distance) P-C4' energy: -47.030
flat angles C4'-P-C4' energy: -63.290
flat angles P-C4'-P energy: -36.248
tors. eta vs tors. theta energy: -86.787
Dist. restrs. and SS energy: 4.014 (S_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: 488
Temperature: 1.300000
Total energy: -1046.861775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.861775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.683602 (E_RNA)
where:
Base-Base interactions energy: -753.796
where: short stacking energy: -299.608
Base-Backbone interact. energy: -0.396
local terms energy: -295.491362
where:
bonds (distance) C4'-P energy: -52.532
bonds (distance) P-C4' energy: -50.407
flat angles C4'-P-C4' energy: -65.017
flat angles P-C4'-P energy: -43.682
tors. eta vs tors. theta energy: -83.853
Dist. restrs. and SS energy: 2.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -939.275925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.275925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.401631 (E_RNA)
where:
Base-Base interactions energy: -668.980
where: short stacking energy: -263.364
Base-Backbone interact. energy: 0.863
local terms energy: -276.285068
where:
bonds (distance) C4'-P energy: -50.942
bonds (distance) P-C4' energy: -71.344
flat angles C4'-P-C4' energy: -61.108
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -70.418
Dist. restrs. and SS energy: 5.126 (S_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: 489
Temperature: 0.900000
Total energy: -1307.061562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.061562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.548088 (E_RNA)
where:
Base-Base interactions energy: -921.610
where: short stacking energy: -366.387
Base-Backbone interact. energy: -1.014
local terms energy: -385.924311
where:
bonds (distance) C4'-P energy: -70.344
bonds (distance) P-C4' energy: -69.347
flat angles C4'-P-C4' energy: -80.027
flat angles P-C4'-P energy: -57.510
tors. eta vs tors. theta energy: -108.696
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: 2, replica: 1
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -1316.266015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.266015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.880031 (E_RNA)
where:
Base-Base interactions energy: -949.507
where: short stacking energy: -388.837
Base-Backbone interact. energy: -1.032
local terms energy: -367.341164
where:
bonds (distance) C4'-P energy: -62.856
bonds (distance) P-C4' energy: -64.235
flat angles C4'-P-C4' energy: -77.146
flat angles P-C4'-P energy: -53.469
tors. eta vs tors. theta energy: -109.635
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: 3, replica: 9
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -1248.225518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.225518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.937186 (E_RNA)
where:
Base-Base interactions energy: -874.632
where: short stacking energy: -367.637
Base-Backbone interact. energy: 0.115
local terms energy: -377.420310
where:
bonds (distance) C4'-P energy: -74.514
bonds (distance) P-C4' energy: -66.862
flat angles C4'-P-C4' energy: -75.454
flat angles P-C4'-P energy: -52.377
tors. eta vs tors. theta energy: -108.214
Dist. restrs. and SS energy: 3.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -1179.361079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.361079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.002937 (E_RNA)
where:
Base-Base interactions energy: -834.117
where: short stacking energy: -326.095
Base-Backbone interact. energy: -0.443
local terms energy: -346.793025
where:
bonds (distance) C4'-P energy: -56.047
bonds (distance) P-C4' energy: -72.676
flat angles C4'-P-C4' energy: -79.123
flat angles P-C4'-P energy: -47.454
tors. eta vs tors. theta energy: -91.493
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -1146.352608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.352608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.169219 (E_RNA)
where:
Base-Base interactions energy: -835.427
where: short stacking energy: -345.819
Base-Backbone interact. energy: 1.246
local terms energy: -315.987984
where:
bonds (distance) C4'-P energy: -52.001
bonds (distance) P-C4' energy: -58.728
flat angles C4'-P-C4' energy: -69.670
flat angles P-C4'-P energy: -45.114
tors. eta vs tors. theta energy: -90.474
Dist. restrs. and SS energy: 3.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -1146.370101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.370101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.876562 (E_RNA)
where:
Base-Base interactions energy: -801.240
where: short stacking energy: -325.648
Base-Backbone interact. energy: -0.467
local terms energy: -349.431835
where:
bonds (distance) C4'-P energy: -57.125
bonds (distance) P-C4' energy: -61.702
flat angles C4'-P-C4' energy: -74.842
flat angles P-C4'-P energy: -57.773
tors. eta vs tors. theta energy: -97.991
Dist. restrs. and SS energy: 3.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -1105.976792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.976792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.434772 (E_RNA)
where:
Base-Base interactions energy: -789.585
where: short stacking energy: -331.690
Base-Backbone interact. energy: -0.039
local terms energy: -319.811230
where:
bonds (distance) C4'-P energy: -49.537
bonds (distance) P-C4' energy: -53.213
flat angles C4'-P-C4' energy: -72.936
flat angles P-C4'-P energy: -49.415
tors. eta vs tors. theta energy: -94.711
Dist. restrs. and SS energy: 3.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -1080.621688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.621688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.389688 (E_RNA)
where:
Base-Base interactions energy: -763.579
where: short stacking energy: -304.375
Base-Backbone interact. energy: 4.778
local terms energy: -324.589069
where:
bonds (distance) C4'-P energy: -59.349
bonds (distance) P-C4' energy: -57.909
flat angles C4'-P-C4' energy: -75.016
flat angles P-C4'-P energy: -41.760
tors. eta vs tors. theta energy: -90.556
Dist. restrs. and SS energy: 2.768 (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: 6
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -1066.678177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.678177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.558700 (E_RNA)
where:
Base-Base interactions energy: -752.407
where: short stacking energy: -301.287
Base-Backbone interact. energy: -0.465
local terms energy: -316.686459
where:
bonds (distance) C4'-P energy: -63.255
bonds (distance) P-C4' energy: -52.960
flat angles C4'-P-C4' energy: -62.107
flat angles P-C4'-P energy: -38.786
tors. eta vs tors. theta energy: -99.579
Dist. restrs. and SS energy: 2.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -960.166687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.166687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.106656 (E_RNA)
where:
Base-Base interactions energy: -696.670
where: short stacking energy: -268.607
Base-Backbone interact. energy: -1.499
local terms energy: -271.938484
where:
bonds (distance) C4'-P energy: -52.729
bonds (distance) P-C4' energy: -57.176
flat angles C4'-P-C4' energy: -59.372
flat angles P-C4'-P energy: -32.024
tors. eta vs tors. theta energy: -70.639
Dist. restrs. and SS energy: 9.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1320.240060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.240060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.875305 (E_RNA)
where:
Base-Base interactions energy: -951.253
where: short stacking energy: -377.118
Base-Backbone interact. energy: 0.732
local terms energy: -371.354877
where:
bonds (distance) C4'-P energy: -59.559
bonds (distance) P-C4' energy: -66.158
flat angles C4'-P-C4' energy: -76.291
flat angles P-C4'-P energy: -58.522
tors. eta vs tors. theta energy: -110.824
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -1305.208644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.208644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.878417 (E_RNA)
where:
Base-Base interactions energy: -927.291
where: short stacking energy: -372.738
Base-Backbone interact. energy: -1.690
local terms energy: -377.897108
where:
bonds (distance) C4'-P energy: -71.052
bonds (distance) P-C4' energy: -67.542
flat angles C4'-P-C4' energy: -75.818
flat angles P-C4'-P energy: -52.017
tors. eta vs tors. theta energy: -111.469
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -1235.577097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.577097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.537518 (E_RNA)
where:
Base-Base interactions energy: -885.193
where: short stacking energy: -363.628
Base-Backbone interact. energy: -0.594
local terms energy: -351.750034
where:
bonds (distance) C4'-P energy: -61.757
bonds (distance) P-C4' energy: -64.763
flat angles C4'-P-C4' energy: -71.055
flat angles P-C4'-P energy: -49.996
tors. eta vs tors. theta energy: -104.178
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -1183.182840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.182840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.210391 (E_RNA)
where:
Base-Base interactions energy: -829.560
where: short stacking energy: -356.566
Base-Backbone interact. energy: 0.183
local terms energy: -356.833608
where:
bonds (distance) C4'-P energy: -58.951
bonds (distance) P-C4' energy: -66.711
flat angles C4'-P-C4' energy: -77.270
flat angles P-C4'-P energy: -53.550
tors. eta vs tors. theta energy: -100.352
Dist. restrs. and SS energy: 3.028 (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: 5
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -1178.494283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.494283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.372031 (E_RNA)
where:
Base-Base interactions energy: -825.738
where: short stacking energy: -335.895
Base-Backbone interact. energy: -1.079
local terms energy: -353.554195
where:
bonds (distance) C4'-P energy: -68.389
bonds (distance) P-C4' energy: -55.216
flat angles C4'-P-C4' energy: -78.056
flat angles P-C4'-P energy: -51.908
tors. eta vs tors. theta energy: -99.985
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -1146.981590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.981590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.121394 (E_RNA)
where:
Base-Base interactions energy: -818.978
where: short stacking energy: -335.549
Base-Backbone interact. energy: -0.975
local terms energy: -330.168818
where:
bonds (distance) C4'-P energy: -51.559
bonds (distance) P-C4' energy: -55.141
flat angles C4'-P-C4' energy: -76.025
flat angles P-C4'-P energy: -49.299
tors. eta vs tors. theta energy: -98.144
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -1089.619906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.619906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.286823 (E_RNA)
where:
Base-Base interactions energy: -773.956
where: short stacking energy: -295.984
Base-Backbone interact. energy: 0.038
local terms energy: -321.368362
where:
bonds (distance) C4'-P energy: -61.720
bonds (distance) P-C4' energy: -58.393
flat angles C4'-P-C4' energy: -67.234
flat angles P-C4'-P energy: -50.281
tors. eta vs tors. theta energy: -83.740
Dist. restrs. and SS energy: 5.667 (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: 8
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -1094.891251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.891251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.466238 (E_RNA)
where:
Base-Base interactions energy: -785.380
where: short stacking energy: -319.258
Base-Backbone interact. energy: -0.197
local terms energy: -311.888771
where:
bonds (distance) C4'-P energy: -49.771
bonds (distance) P-C4' energy: -60.394
flat angles C4'-P-C4' energy: -63.831
flat angles P-C4'-P energy: -46.803
tors. eta vs tors. theta energy: -91.090
Dist. restrs. and SS energy: 2.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -1049.184585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.184585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.424638 (E_RNA)
where:
Base-Base interactions energy: -761.665
where: short stacking energy: -310.675
Base-Backbone interact. energy: -0.618
local terms energy: -290.141379
where:
bonds (distance) C4'-P energy: -52.597
bonds (distance) P-C4' energy: -50.415
flat angles C4'-P-C4' energy: -56.873
flat angles P-C4'-P energy: -40.827
tors. eta vs tors. theta energy: -89.430
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: 10, replica: 10
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -956.976111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.976111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.594764 (E_RNA)
where:
Base-Base interactions energy: -698.546
where: short stacking energy: -270.089
Base-Backbone interact. energy: 5.106
local terms energy: -270.155080
where:
bonds (distance) C4'-P energy: -45.891
bonds (distance) P-C4' energy: -57.963
flat angles C4'-P-C4' energy: -65.200
flat angles P-C4'-P energy: -38.848
tors. eta vs tors. theta energy: -62.254
Dist. restrs. and SS energy: 6.619 (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: 3
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -1325.658357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.658357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.329266 (E_RNA)
where:
Base-Base interactions energy: -951.011
where: short stacking energy: -376.094
Base-Backbone interact. energy: -1.185
local terms energy: -375.133420
where:
bonds (distance) C4'-P energy: -65.411
bonds (distance) P-C4' energy: -65.702
flat angles C4'-P-C4' energy: -77.693
flat angles P-C4'-P energy: -58.305
tors. eta vs tors. theta energy: -108.022
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -1311.333135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.333135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.840258 (E_RNA)
where:
Base-Base interactions energy: -933.041
where: short stacking energy: -384.982
Base-Backbone interact. energy: -1.834
local terms energy: -378.965721
where:
bonds (distance) C4'-P energy: -65.265
bonds (distance) P-C4' energy: -68.612
flat angles C4'-P-C4' energy: -81.846
flat angles P-C4'-P energy: -54.000
tors. eta vs tors. theta energy: -109.241
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: 3, replica: 9
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -1268.313853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.313853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.951841 (E_RNA)
where:
Base-Base interactions energy: -905.474
where: short stacking energy: -362.973
Base-Backbone interact. energy: 0.346
local terms energy: -365.823586
where:
bonds (distance) C4'-P energy: -72.195
bonds (distance) P-C4' energy: -57.956
flat angles C4'-P-C4' energy: -76.805
flat angles P-C4'-P energy: -51.280
tors. eta vs tors. theta energy: -107.587
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -1184.831894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.831894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.501957 (E_RNA)
where:
Base-Base interactions energy: -852.483
where: short stacking energy: -350.793
Base-Backbone interact. energy: -0.643
local terms energy: -334.376006
where:
bonds (distance) C4'-P energy: -60.987
bonds (distance) P-C4' energy: -63.793
flat angles C4'-P-C4' energy: -64.303
flat angles P-C4'-P energy: -47.950
tors. eta vs tors. theta energy: -97.343
Dist. restrs. and SS energy: 2.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -1142.098214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.098214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.374761 (E_RNA)
where:
Base-Base interactions energy: -809.863
where: short stacking energy: -322.488
Base-Backbone interact. energy: -1.984
local terms energy: -332.527653
where:
bonds (distance) C4'-P energy: -58.731
bonds (distance) P-C4' energy: -62.822
flat angles C4'-P-C4' energy: -71.845
flat angles P-C4'-P energy: -49.547
tors. eta vs tors. theta energy: -89.582
Dist. restrs. and SS energy: 2.277 (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: 7
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -1135.005869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.005869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.761337 (E_RNA)
where:
Base-Base interactions energy: -812.432
where: short stacking energy: -331.918
Base-Backbone interact. energy: -0.585
local terms energy: -323.823899
where:
bonds (distance) C4'-P energy: -61.126
bonds (distance) P-C4' energy: -48.058
flat angles C4'-P-C4' energy: -71.629
flat angles P-C4'-P energy: -48.500
tors. eta vs tors. theta energy: -94.510
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -1110.591740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.591740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.300138 (E_RNA)
where:
Base-Base interactions energy: -805.431
where: short stacking energy: -325.106
Base-Backbone interact. energy: -0.731
local terms energy: -307.137485
where:
bonds (distance) C4'-P energy: -49.490
bonds (distance) P-C4' energy: -63.246
flat angles C4'-P-C4' energy: -62.107
flat angles P-C4'-P energy: -47.279
tors. eta vs tors. theta energy: -85.015
Dist. restrs. and SS energy: 2.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -1104.174913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.174913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.723312 (E_RNA)
where:
Base-Base interactions energy: -791.958
where: short stacking energy: -314.857
Base-Backbone interact. energy: -1.710
local terms energy: -312.055919
where:
bonds (distance) C4'-P energy: -52.621
bonds (distance) P-C4' energy: -60.394
flat angles C4'-P-C4' energy: -71.873
flat angles P-C4'-P energy: -37.024
tors. eta vs tors. theta energy: -90.144
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: 9, replica: 6
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -1062.146128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.146128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.516238 (E_RNA)
where:
Base-Base interactions energy: -753.334
where: short stacking energy: -286.423
Base-Backbone interact. energy: -1.463
local terms energy: -309.718446
where:
bonds (distance) C4'-P energy: -57.331
bonds (distance) P-C4' energy: -61.314
flat angles C4'-P-C4' energy: -66.670
flat angles P-C4'-P energy: -42.495
tors. eta vs tors. theta energy: -81.908
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: 10
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -926.960951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.960951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.961769 (E_RNA)
where:
Base-Base interactions energy: -652.049
where: short stacking energy: -241.828
Base-Backbone interact. energy: 0.433
local terms energy: -279.346694
where:
bonds (distance) C4'-P energy: -58.636
bonds (distance) P-C4' energy: -55.927
flat angles C4'-P-C4' energy: -65.801
flat angles P-C4'-P energy: -36.215
tors. eta vs tors. theta energy: -62.768
Dist. restrs. and SS energy: 4.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -1325.224343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.224343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.415322 (E_RNA)
where:
Base-Base interactions energy: -941.633
where: short stacking energy: -394.402
Base-Backbone interact. energy: -0.818
local terms energy: -384.963731
where:
bonds (distance) C4'-P energy: -60.743
bonds (distance) P-C4' energy: -72.139
flat angles C4'-P-C4' energy: -82.111
flat angles P-C4'-P energy: -55.161
tors. eta vs tors. theta energy: -114.809
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: 2, replica: 3
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -1298.859693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.859693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.706175 (E_RNA)
where:
Base-Base interactions energy: -931.962
where: short stacking energy: -372.756
Base-Backbone interact. energy: -1.504
local terms energy: -367.240206
where:
bonds (distance) C4'-P energy: -64.325
bonds (distance) P-C4' energy: -69.042
flat angles C4'-P-C4' energy: -74.274
flat angles P-C4'-P energy: -55.841
tors. eta vs tors. theta energy: -103.758
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -1271.493034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.493034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.551356 (E_RNA)
where:
Base-Base interactions energy: -904.569
where: short stacking energy: -367.773
Base-Backbone interact. energy: -1.500
local terms energy: -367.482127
where:
bonds (distance) C4'-P energy: -66.922
bonds (distance) P-C4' energy: -57.797
flat angles C4'-P-C4' energy: -78.812
flat angles P-C4'-P energy: -55.205
tors. eta vs tors. theta energy: -108.747
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -1212.569905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.569905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.165967 (E_RNA)
where:
Base-Base interactions energy: -849.752
where: short stacking energy: -364.422
Base-Backbone interact. energy: 0.698
local terms energy: -365.554813
where:
bonds (distance) C4'-P energy: -70.585
bonds (distance) P-C4' energy: -64.838
flat angles C4'-P-C4' energy: -73.050
flat angles P-C4'-P energy: -59.823
tors. eta vs tors. theta energy: -97.259
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -1174.144487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.144487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.957419 (E_RNA)
where:
Base-Base interactions energy: -834.942
where: short stacking energy: -343.926
Base-Backbone interact. energy: -1.836
local terms energy: -341.179262
where:
bonds (distance) C4'-P energy: -57.317
bonds (distance) P-C4' energy: -65.493
flat angles C4'-P-C4' energy: -70.290
flat angles P-C4'-P energy: -52.156
tors. eta vs tors. theta energy: -95.923
Dist. restrs. and SS energy: 3.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -1146.617773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.617773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.305382 (E_RNA)
where:
Base-Base interactions energy: -826.801
where: short stacking energy: -332.698
Base-Backbone interact. energy: 0.685
local terms energy: -323.318475
where:
bonds (distance) C4'-P energy: -51.596
bonds (distance) P-C4' energy: -55.068
flat angles C4'-P-C4' energy: -73.415
flat angles P-C4'-P energy: -52.904
tors. eta vs tors. theta energy: -90.335
Dist. restrs. and SS energy: 2.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -1134.832189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.832189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.904183 (E_RNA)
where:
Base-Base interactions energy: -823.056
where: short stacking energy: -338.252
Base-Backbone interact. energy: 0.444
local terms energy: -314.291814
where:
bonds (distance) C4'-P energy: -54.282
bonds (distance) P-C4' energy: -58.820
flat angles C4'-P-C4' energy: -60.038
flat angles P-C4'-P energy: -40.029
tors. eta vs tors. theta energy: -101.122
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -1078.129753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.129753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.999128 (E_RNA)
where:
Base-Base interactions energy: -769.356
where: short stacking energy: -301.245
Base-Backbone interact. energy: -1.916
local terms energy: -308.726336
where:
bonds (distance) C4'-P energy: -48.291
bonds (distance) P-C4' energy: -58.416
flat angles C4'-P-C4' energy: -70.069
flat angles P-C4'-P energy: -40.949
tors. eta vs tors. theta energy: -91.002
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -1061.725411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.725411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.136183 (E_RNA)
where:
Base-Base interactions energy: -773.480
where: short stacking energy: -293.373
Base-Backbone interact. energy: 0.709
local terms energy: -291.364554
where:
bonds (distance) C4'-P energy: -53.337
bonds (distance) P-C4' energy: -54.045
flat angles C4'-P-C4' energy: -51.054
flat angles P-C4'-P energy: -50.432
tors. eta vs tors. theta energy: -82.497
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -931.985711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.985711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.042445 (E_RNA)
where:
Base-Base interactions energy: -683.909
where: short stacking energy: -275.852
Base-Backbone interact. energy: 2.159
local terms energy: -261.292601
where:
bonds (distance) C4'-P energy: -45.678
bonds (distance) P-C4' energy: -47.042
flat angles C4'-P-C4' energy: -62.605
flat angles P-C4'-P energy: -35.464
tors. eta vs tors. theta energy: -70.503
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: 1, replica: 1
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -1324.609927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.609927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.992962 (E_RNA)
where:
Base-Base interactions energy: -949.619
where: short stacking energy: -386.725
Base-Backbone interact. energy: 0.036
local terms energy: -377.410020
where:
bonds (distance) C4'-P energy: -64.086
bonds (distance) P-C4' energy: -70.072
flat angles C4'-P-C4' energy: -80.990
flat angles P-C4'-P energy: -48.811
tors. eta vs tors. theta energy: -113.450
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -1310.434795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.434795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.427661 (E_RNA)
where:
Base-Base interactions energy: -942.150
where: short stacking energy: -371.156
Base-Backbone interact. energy: 3.011
local terms energy: -373.288156
where:
bonds (distance) C4'-P energy: -64.107
bonds (distance) P-C4' energy: -74.545
flat angles C4'-P-C4' energy: -73.492
flat angles P-C4'-P energy: -55.802
tors. eta vs tors. theta energy: -105.343
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: 493
Temperature: 1.000000
Total energy: -1246.425379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.425379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.243955 (E_RNA)
where:
Base-Base interactions energy: -903.206
where: short stacking energy: -367.898
Base-Backbone interact. energy: -1.527
local terms energy: -344.032514
where:
bonds (distance) C4'-P energy: -66.433
bonds (distance) P-C4' energy: -46.902
flat angles C4'-P-C4' energy: -78.280
flat angles P-C4'-P energy: -46.290
tors. eta vs tors. theta energy: -106.127
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -1182.828764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.828764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.601481 (E_RNA)
where:
Base-Base interactions energy: -845.513
where: short stacking energy: -351.968
Base-Backbone interact. energy: 1.527
local terms energy: -342.220036
where:
bonds (distance) C4'-P energy: -73.023
bonds (distance) P-C4' energy: -61.524
flat angles C4'-P-C4' energy: -71.541
flat angles P-C4'-P energy: -46.976
tors. eta vs tors. theta energy: -89.157
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -1183.168242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.168242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.150317 (E_RNA)
where:
Base-Base interactions energy: -839.186
where: short stacking energy: -339.504
Base-Backbone interact. energy: -1.623
local terms energy: -344.341543
where:
bonds (distance) C4'-P energy: -51.464
bonds (distance) P-C4' energy: -63.852
flat angles C4'-P-C4' energy: -75.196
flat angles P-C4'-P energy: -53.926
tors. eta vs tors. theta energy: -99.904
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -1142.165297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.165297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.203384 (E_RNA)
where:
Base-Base interactions energy: -809.686
where: short stacking energy: -330.954
Base-Backbone interact. energy: -1.293
local terms energy: -333.224199
where:
bonds (distance) C4'-P energy: -54.739
bonds (distance) P-C4' energy: -59.207
flat angles C4'-P-C4' energy: -72.440
flat angles P-C4'-P energy: -51.966
tors. eta vs tors. theta energy: -94.873
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: 7, replica: 8
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -1142.540227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.540227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.080083 (E_RNA)
where:
Base-Base interactions energy: -813.238
where: short stacking energy: -324.953
Base-Backbone interact. energy: -1.289
local terms energy: -330.553972
where:
bonds (distance) C4'-P energy: -57.324
bonds (distance) P-C4' energy: -54.293
flat angles C4'-P-C4' energy: -73.397
flat angles P-C4'-P energy: -47.016
tors. eta vs tors. theta energy: -98.524
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -1078.670605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.670605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.568938 (E_RNA)
where:
Base-Base interactions energy: -773.288
where: short stacking energy: -315.546
Base-Backbone interact. energy: 0.130
local terms energy: -310.410174
where:
bonds (distance) C4'-P energy: -57.127
bonds (distance) P-C4' energy: -50.912
flat angles C4'-P-C4' energy: -67.249
flat angles P-C4'-P energy: -46.314
tors. eta vs tors. theta energy: -88.808
Dist. restrs. and SS energy: 4.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -1056.881451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.881451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.144637 (E_RNA)
where:
Base-Base interactions energy: -775.704
where: short stacking energy: -307.301
Base-Backbone interact. energy: -1.103
local terms energy: -282.338009
where:
bonds (distance) C4'-P energy: -53.115
bonds (distance) P-C4' energy: -50.759
flat angles C4'-P-C4' energy: -52.801
flat angles P-C4'-P energy: -40.550
tors. eta vs tors. theta energy: -85.113
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -915.787387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.787387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.500325 (E_RNA)
where:
Base-Base interactions energy: -689.071
where: short stacking energy: -262.105
Base-Backbone interact. energy: 8.383
local terms energy: -241.390084
where:
bonds (distance) C4'-P energy: -36.318
bonds (distance) P-C4' energy: -46.782
flat angles C4'-P-C4' energy: -55.267
flat angles P-C4'-P energy: -40.845
tors. eta vs tors. theta energy: -62.178
Dist. restrs. and SS energy: 4.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -1315.236431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.236431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.332911 (E_RNA)
where:
Base-Base interactions energy: -925.468
where: short stacking energy: -385.717
Base-Backbone interact. energy: 2.624
local terms energy: -394.489467
where:
bonds (distance) C4'-P energy: -64.698
bonds (distance) P-C4' energy: -76.864
flat angles C4'-P-C4' energy: -77.666
flat angles P-C4'-P energy: -60.375
tors. eta vs tors. theta energy: -114.887
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -1305.029294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.029294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.054947 (E_RNA)
where:
Base-Base interactions energy: -936.761
where: short stacking energy: -378.015
Base-Backbone interact. energy: -1.683
local terms energy: -368.610629
where:
bonds (distance) C4'-P energy: -68.093
bonds (distance) P-C4' energy: -63.587
flat angles C4'-P-C4' energy: -78.377
flat angles P-C4'-P energy: -54.091
tors. eta vs tors. theta energy: -104.463
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -1253.430908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.430908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.273355 (E_RNA)
where:
Base-Base interactions energy: -882.868
where: short stacking energy: -367.030
Base-Backbone interact. energy: -1.506
local terms energy: -370.899554
where:
bonds (distance) C4'-P energy: -63.635
bonds (distance) P-C4' energy: -72.312
flat angles C4'-P-C4' energy: -73.515
flat angles P-C4'-P energy: -54.014
tors. eta vs tors. theta energy: -107.424
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -1200.438681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.438681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.332750 (E_RNA)
where:
Base-Base interactions energy: -855.267
where: short stacking energy: -357.090
Base-Backbone interact. energy: -0.902
local terms energy: -346.163025
where:
bonds (distance) C4'-P energy: -54.461
bonds (distance) P-C4' energy: -66.159
flat angles C4'-P-C4' energy: -75.154
flat angles P-C4'-P energy: -49.948
tors. eta vs tors. theta energy: -100.441
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -1160.289575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.289575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.003352 (E_RNA)
where:
Base-Base interactions energy: -822.524
where: short stacking energy: -337.714
Base-Backbone interact. energy: -0.211
local terms energy: -339.268798
where:
bonds (distance) C4'-P energy: -64.022
bonds (distance) P-C4' energy: -61.587
flat angles C4'-P-C4' energy: -70.937
flat angles P-C4'-P energy: -51.378
tors. eta vs tors. theta energy: -91.345
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -1132.214419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.214419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.554752 (E_RNA)
where:
Base-Base interactions energy: -816.298
where: short stacking energy: -319.674
Base-Backbone interact. energy: -0.485
local terms energy: -316.771909
where:
bonds (distance) C4'-P energy: -59.670
bonds (distance) P-C4' energy: -61.997
flat angles C4'-P-C4' energy: -70.943
flat angles P-C4'-P energy: -34.465
tors. eta vs tors. theta energy: -89.697
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: 7, replica: 4
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -1112.548112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.548112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.315931 (E_RNA)
where:
Base-Base interactions energy: -791.870
where: short stacking energy: -317.927
Base-Backbone interact. energy: -0.571
local terms energy: -321.874656
where:
bonds (distance) C4'-P energy: -50.241
bonds (distance) P-C4' energy: -65.357
flat angles C4'-P-C4' energy: -65.720
flat angles P-C4'-P energy: -44.904
tors. eta vs tors. theta energy: -95.653
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: 8, replica: 8
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -1071.778403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.778403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.987600 (E_RNA)
where:
Base-Base interactions energy: -771.653
where: short stacking energy: -309.905
Base-Backbone interact. energy: -0.296
local terms energy: -301.038544
where:
bonds (distance) C4'-P energy: -47.454
bonds (distance) P-C4' energy: -63.498
flat angles C4'-P-C4' energy: -73.976
flat angles P-C4'-P energy: -31.525
tors. eta vs tors. theta energy: -84.585
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: 6
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -1053.026909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.026909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.841271 (E_RNA)
where:
Base-Base interactions energy: -771.953
where: short stacking energy: -312.378
Base-Backbone interact. energy: -0.227
local terms energy: -285.661026
where:
bonds (distance) C4'-P energy: -53.692
bonds (distance) P-C4' energy: -55.809
flat angles C4'-P-C4' energy: -64.004
flat angles P-C4'-P energy: -28.970
tors. eta vs tors. theta energy: -83.186
Dist. restrs. and SS energy: 4.814 (S_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: 494
Temperature: 1.350000
Total energy: -933.986413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.986413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.027061 (E_RNA)
where:
Base-Base interactions energy: -704.406
where: short stacking energy: -282.113
Base-Backbone interact. energy: 0.829
local terms energy: -237.449583
where:
bonds (distance) C4'-P energy: -42.885
bonds (distance) P-C4' energy: -38.232
flat angles C4'-P-C4' energy: -62.188
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -68.675
Dist. restrs. and SS energy: 7.041 (S_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: 495
Temperature: 0.900000
Total energy: -1342.990021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.990021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.832838 (E_RNA)
where:
Base-Base interactions energy: -958.533
where: short stacking energy: -393.845
Base-Backbone interact. energy: -1.076
local terms energy: -386.189168
where:
bonds (distance) C4'-P energy: -70.389
bonds (distance) P-C4' energy: -73.090
flat angles C4'-P-C4' energy: -78.932
flat angles P-C4'-P energy: -52.638
tors. eta vs tors. theta energy: -111.141
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -1303.251070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.251070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.548274 (E_RNA)
where:
Base-Base interactions energy: -923.323
where: short stacking energy: -373.444
Base-Backbone interact. energy: -1.848
local terms energy: -380.377197
where:
bonds (distance) C4'-P energy: -64.752
bonds (distance) P-C4' energy: -74.799
flat angles C4'-P-C4' energy: -73.196
flat angles P-C4'-P energy: -59.117
tors. eta vs tors. theta energy: -108.513
Dist. restrs. and SS energy: 2.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -1251.433251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.433251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.946968 (E_RNA)
where:
Base-Base interactions energy: -879.222
where: short stacking energy: -370.406
Base-Backbone interact. energy: -2.187
local terms energy: -371.537972
where:
bonds (distance) C4'-P energy: -70.670
bonds (distance) P-C4' energy: -71.062
flat angles C4'-P-C4' energy: -74.303
flat angles P-C4'-P energy: -50.457
tors. eta vs tors. theta energy: -105.046
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: 4, replica: 2
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -1171.149057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.149057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.927080 (E_RNA)
where:
Base-Base interactions energy: -843.087
where: short stacking energy: -350.945
Base-Backbone interact. energy: -0.193
local terms energy: -331.904249
where:
bonds (distance) C4'-P energy: -58.770
bonds (distance) P-C4' energy: -65.679
flat angles C4'-P-C4' energy: -59.405
flat angles P-C4'-P energy: -50.855
tors. eta vs tors. theta energy: -97.194
Dist. restrs. and SS energy: 3.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -1159.123528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.123528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.563645 (E_RNA)
where:
Base-Base interactions energy: -827.703
where: short stacking energy: -335.555
Base-Backbone interact. energy: -0.785
local terms energy: -333.233234
where:
bonds (distance) C4'-P energy: -63.449
bonds (distance) P-C4' energy: -57.785
flat angles C4'-P-C4' energy: -74.496
flat angles P-C4'-P energy: -47.341
tors. eta vs tors. theta energy: -90.162
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -1145.049468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.049468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.380625 (E_RNA)
where:
Base-Base interactions energy: -805.652
where: short stacking energy: -316.667
Base-Backbone interact. energy: -1.134
local terms energy: -340.593684
where:
bonds (distance) C4'-P energy: -64.505
bonds (distance) P-C4' energy: -65.326
flat angles C4'-P-C4' energy: -72.308
flat angles P-C4'-P energy: -47.074
tors. eta vs tors. theta energy: -91.380
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: 7, replica: 4
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -1137.613559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.613559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.869337 (E_RNA)
where:
Base-Base interactions energy: -799.264
where: short stacking energy: -334.835
Base-Backbone interact. energy: -0.559
local terms energy: -340.046925
where:
bonds (distance) C4'-P energy: -50.965
bonds (distance) P-C4' energy: -61.704
flat angles C4'-P-C4' energy: -73.680
flat angles P-C4'-P energy: -46.711
tors. eta vs tors. theta energy: -106.987
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: 8, replica: 6
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -1108.384964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.384964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.061934 (E_RNA)
where:
Base-Base interactions energy: -795.130
where: short stacking energy: -325.646
Base-Backbone interact. energy: 1.949
local terms energy: -316.881585
where:
bonds (distance) C4'-P energy: -57.565
bonds (distance) P-C4' energy: -55.998
flat angles C4'-P-C4' energy: -70.726
flat angles P-C4'-P energy: -45.874
tors. eta vs tors. theta energy: -86.719
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -1052.280191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.280191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.311862 (E_RNA)
where:
Base-Base interactions energy: -766.302
where: short stacking energy: -315.579
Base-Backbone interact. energy: 1.305
local terms energy: -288.314644
where:
bonds (distance) C4'-P energy: -45.895
bonds (distance) P-C4' energy: -48.503
flat angles C4'-P-C4' energy: -54.224
flat angles P-C4'-P energy: -47.466
tors. eta vs tors. theta energy: -92.228
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -971.809251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.809251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.732229 (E_RNA)
where:
Base-Base interactions energy: -699.715
where: short stacking energy: -277.522
Base-Backbone interact. energy: 4.241
local terms energy: -281.258660
where:
bonds (distance) C4'-P energy: -57.135
bonds (distance) P-C4' energy: -63.672
flat angles C4'-P-C4' energy: -57.572
flat angles P-C4'-P energy: -36.865
tors. eta vs tors. theta energy: -66.015
Dist. restrs. and SS energy: 4.923 (S_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: 496
Temperature: 0.900000
Total energy: -1324.551475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.551475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.693342 (E_RNA)
where:
Base-Base interactions energy: -950.598
where: short stacking energy: -373.553
Base-Backbone interact. energy: -2.069
local terms energy: -374.025612
where:
bonds (distance) C4'-P energy: -65.261
bonds (distance) P-C4' energy: -65.986
flat angles C4'-P-C4' energy: -77.640
flat angles P-C4'-P energy: -59.838
tors. eta vs tors. theta energy: -105.300
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -1315.560885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.560885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.467281 (E_RNA)
where:
Base-Base interactions energy: -942.625
where: short stacking energy: -386.465
Base-Backbone interact. energy: -3.485
local terms energy: -371.475651
where:
bonds (distance) C4'-P energy: -55.161
bonds (distance) P-C4' energy: -71.488
flat angles C4'-P-C4' energy: -78.680
flat angles P-C4'-P energy: -50.335
tors. eta vs tors. theta energy: -115.812
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -1261.884705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.884705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.216123 (E_RNA)
where:
Base-Base interactions energy: -889.230
where: short stacking energy: -370.206
Base-Backbone interact. energy: -1.237
local terms energy: -374.953220
where:
bonds (distance) C4'-P energy: -68.720
bonds (distance) P-C4' energy: -71.949
flat angles C4'-P-C4' energy: -77.012
flat angles P-C4'-P energy: -49.120
tors. eta vs tors. theta energy: -108.152
Dist. restrs. and SS energy: 3.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -1186.955273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.955273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.544194 (E_RNA)
where:
Base-Base interactions energy: -861.423
where: short stacking energy: -357.119
Base-Backbone interact. energy: -0.914
local terms energy: -327.680754
where:
bonds (distance) C4'-P energy: -49.756
bonds (distance) P-C4' energy: -65.530
flat angles C4'-P-C4' energy: -71.395
flat angles P-C4'-P energy: -42.586
tors. eta vs tors. theta energy: -98.414
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -1177.279041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.279041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.061523 (E_RNA)
where:
Base-Base interactions energy: -829.158
where: short stacking energy: -364.269
Base-Backbone interact. energy: -0.987
local terms energy: -349.917130
where:
bonds (distance) C4'-P energy: -49.148
bonds (distance) P-C4' energy: -68.276
flat angles C4'-P-C4' energy: -79.072
flat angles P-C4'-P energy: -48.107
tors. eta vs tors. theta energy: -105.314
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: 6, replica: 7
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -1152.770855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.770855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.779615 (E_RNA)
where:
Base-Base interactions energy: -821.600
where: short stacking energy: -333.650
Base-Backbone interact. energy: -1.613
local terms energy: -332.566400
where:
bonds (distance) C4'-P energy: -55.139
bonds (distance) P-C4' energy: -64.352
flat angles C4'-P-C4' energy: -74.821
flat angles P-C4'-P energy: -38.886
tors. eta vs tors. theta energy: -99.368
Dist. restrs. and SS energy: 3.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -1097.322271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.322271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.902893 (E_RNA)
where:
Base-Base interactions energy: -784.553
where: short stacking energy: -309.908
Base-Backbone interact. energy: -0.249
local terms energy: -316.100389
where:
bonds (distance) C4'-P energy: -64.296
bonds (distance) P-C4' energy: -64.039
flat angles C4'-P-C4' energy: -58.377
flat angles P-C4'-P energy: -41.424
tors. eta vs tors. theta energy: -87.964
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: 8, replica: 6
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -1082.693451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.693451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.360943 (E_RNA)
where:
Base-Base interactions energy: -780.056
where: short stacking energy: -306.458
Base-Backbone interact. energy: -0.923
local terms energy: -305.382309
where:
bonds (distance) C4'-P energy: -39.355
bonds (distance) P-C4' energy: -67.589
flat angles C4'-P-C4' energy: -66.095
flat angles P-C4'-P energy: -39.257
tors. eta vs tors. theta energy: -93.087
Dist. restrs. and SS energy: 3.667 (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: 10
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -984.785398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.785398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.590098 (E_RNA)
where:
Base-Base interactions energy: -702.005
where: short stacking energy: -274.426
Base-Backbone interact. energy: -0.617
local terms energy: -285.967986
where:
bonds (distance) C4'-P energy: -43.960
bonds (distance) P-C4' energy: -64.836
flat angles C4'-P-C4' energy: -60.275
flat angles P-C4'-P energy: -51.017
tors. eta vs tors. theta energy: -65.880
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: 10, replica: 8
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -1036.857860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.857860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.478294 (E_RNA)
where:
Base-Base interactions energy: -741.702
where: short stacking energy: -297.468
Base-Backbone interact. energy: -0.209
local terms energy: -297.567478
where:
bonds (distance) C4'-P energy: -55.596
bonds (distance) P-C4' energy: -60.902
flat angles C4'-P-C4' energy: -65.118
flat angles P-C4'-P energy: -37.132
tors. eta vs tors. theta energy: -78.819
Dist. restrs. and SS energy: 2.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -1332.722323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.722323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.195645 (E_RNA)
where:
Base-Base interactions energy: -945.975
where: short stacking energy: -381.222
Base-Backbone interact. energy: -1.434
local terms energy: -386.785858
where:
bonds (distance) C4'-P energy: -70.465
bonds (distance) P-C4' energy: -75.281
flat angles C4'-P-C4' energy: -77.852
flat angles P-C4'-P energy: -53.757
tors. eta vs tors. theta energy: -109.431
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: 2, replica: 9
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -1275.115136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.115136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.081164 (E_RNA)
where:
Base-Base interactions energy: -906.744
where: short stacking energy: -382.248
Base-Backbone interact. energy: -0.711
local terms energy: -369.636968
where:
bonds (distance) C4'-P energy: -73.737
bonds (distance) P-C4' energy: -58.838
flat angles C4'-P-C4' energy: -76.693
flat angles P-C4'-P energy: -48.356
tors. eta vs tors. theta energy: -112.014
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -1265.900614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.900614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.534803 (E_RNA)
where:
Base-Base interactions energy: -904.146
where: short stacking energy: -368.057
Base-Backbone interact. energy: -2.401
local terms energy: -360.988262
where:
bonds (distance) C4'-P energy: -66.508
bonds (distance) P-C4' energy: -64.775
flat angles C4'-P-C4' energy: -68.685
flat angles P-C4'-P energy: -48.983
tors. eta vs tors. theta energy: -112.038
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: 4, replica: 5
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -1225.094395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.094395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.641843 (E_RNA)
where:
Base-Base interactions energy: -849.590
where: short stacking energy: -365.336
Base-Backbone interact. energy: -0.917
local terms energy: -376.134935
where:
bonds (distance) C4'-P energy: -65.184
bonds (distance) P-C4' energy: -67.110
flat angles C4'-P-C4' energy: -78.046
flat angles P-C4'-P energy: -55.184
tors. eta vs tors. theta energy: -110.611
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -1169.402085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.402085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.648217 (E_RNA)
where:
Base-Base interactions energy: -824.716
where: short stacking energy: -333.589
Base-Backbone interact. energy: -0.749
local terms energy: -350.267535
where:
bonds (distance) C4'-P energy: -61.059
bonds (distance) P-C4' energy: -64.126
flat angles C4'-P-C4' energy: -74.378
flat angles P-C4'-P energy: -49.491
tors. eta vs tors. theta energy: -101.214
Dist. restrs. and SS energy: 3.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -1164.068655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.068655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.905817 (E_RNA)
where:
Base-Base interactions energy: -849.758
where: short stacking energy: -356.461
Base-Backbone interact. energy: 0.441
local terms energy: -316.588229
where:
bonds (distance) C4'-P energy: -57.127
bonds (distance) P-C4' energy: -54.786
flat angles C4'-P-C4' energy: -63.261
flat angles P-C4'-P energy: -41.611
tors. eta vs tors. theta energy: -99.803
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: 7, replica: 4
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -1091.138898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.138898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.457740 (E_RNA)
where:
Base-Base interactions energy: -777.287
where: short stacking energy: -302.582
Base-Backbone interact. energy: -2.419
local terms energy: -314.751522
where:
bonds (distance) C4'-P energy: -68.728
bonds (distance) P-C4' energy: -65.710
flat angles C4'-P-C4' energy: -58.432
flat angles P-C4'-P energy: -39.126
tors. eta vs tors. theta energy: -82.756
Dist. restrs. and SS energy: 3.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -1092.300436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.300436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.051673 (E_RNA)
where:
Base-Base interactions energy: -781.232
where: short stacking energy: -313.647
Base-Backbone interact. energy: -0.689
local terms energy: -316.131185
where:
bonds (distance) C4'-P energy: -63.178
bonds (distance) P-C4' energy: -56.422
flat angles C4'-P-C4' energy: -65.591
flat angles P-C4'-P energy: -42.929
tors. eta vs tors. theta energy: -88.012
Dist. restrs. and SS energy: 5.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -967.139008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.139008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.605342 (E_RNA)
where:
Base-Base interactions energy: -681.419
where: short stacking energy: -265.761
Base-Backbone interact. energy: 2.526
local terms energy: -294.712377
where:
bonds (distance) C4'-P energy: -60.646
bonds (distance) P-C4' energy: -67.829
flat angles C4'-P-C4' energy: -52.919
flat angles P-C4'-P energy: -50.027
tors. eta vs tors. theta energy: -63.291
Dist. restrs. and SS energy: 6.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -1018.695515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.695515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.925371 (E_RNA)
where:
Base-Base interactions energy: -738.388
where: short stacking energy: -296.798
Base-Backbone interact. energy: -0.336
local terms energy: -283.202005
where:
bonds (distance) C4'-P energy: -56.591
bonds (distance) P-C4' energy: -53.366
flat angles C4'-P-C4' energy: -63.321
flat angles P-C4'-P energy: -33.568
tors. eta vs tors. theta energy: -76.357
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: 1, replica: 9
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -1296.414471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.414471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.083551 (E_RNA)
where:
Base-Base interactions energy: -917.634
where: short stacking energy: -380.380
Base-Backbone interact. energy: -0.778
local terms energy: -379.671830
where:
bonds (distance) C4'-P energy: -69.432
bonds (distance) P-C4' energy: -68.025
flat angles C4'-P-C4' energy: -76.989
flat angles P-C4'-P energy: -55.800
tors. eta vs tors. theta energy: -109.427
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: 2, replica: 3
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -1301.502895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.229457 (E_RNA)
where:
Base-Base interactions energy: -936.986
where: short stacking energy: -378.370
Base-Backbone interact. energy: -1.396
local terms energy: -364.847730
where:
bonds (distance) C4'-P energy: -68.072
bonds (distance) P-C4' energy: -59.612
flat angles C4'-P-C4' energy: -68.767
flat angles P-C4'-P energy: -58.258
tors. eta vs tors. theta energy: -110.138
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -1264.978861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.978861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.044730 (E_RNA)
where:
Base-Base interactions energy: -892.972
where: short stacking energy: -349.242
Base-Backbone interact. energy: 1.410
local terms energy: -375.482964
where:
bonds (distance) C4'-P energy: -65.719
bonds (distance) P-C4' energy: -69.062
flat angles C4'-P-C4' energy: -75.466
flat angles P-C4'-P energy: -54.460
tors. eta vs tors. theta energy: -110.776
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -1181.479929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.479929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.839772 (E_RNA)
where:
Base-Base interactions energy: -836.573
where: short stacking energy: -363.775
Base-Backbone interact. energy: -0.574
local terms energy: -347.692162
where:
bonds (distance) C4'-P energy: -67.078
bonds (distance) P-C4' energy: -55.634
flat angles C4'-P-C4' energy: -73.916
flat angles P-C4'-P energy: -44.621
tors. eta vs tors. theta energy: -106.443
Dist. restrs. and SS energy: 3.360 (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: 2
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -1199.408918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.408918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.552126 (E_RNA)
where:
Base-Base interactions energy: -859.231
where: short stacking energy: -358.444
Base-Backbone interact. energy: -1.106
local terms energy: -342.215755
where:
bonds (distance) C4'-P energy: -64.963
bonds (distance) P-C4' energy: -58.554
flat angles C4'-P-C4' energy: -68.110
flat angles P-C4'-P energy: -45.404
tors. eta vs tors. theta energy: -105.185
Dist. restrs. and SS energy: 3.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -1145.587508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.587508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.992249 (E_RNA)
where:
Base-Base interactions energy: -820.604
where: short stacking energy: -335.756
Base-Backbone interact. energy: -0.590
local terms energy: -326.797816
where:
bonds (distance) C4'-P energy: -53.439
bonds (distance) P-C4' energy: -47.993
flat angles C4'-P-C4' energy: -73.254
flat angles P-C4'-P energy: -50.471
tors. eta vs tors. theta energy: -101.641
Dist. restrs. and SS energy: 2.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -1122.400895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.400895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.292563 (E_RNA)
where:
Base-Base interactions energy: -776.736
where: short stacking energy: -306.567
Base-Backbone interact. energy: 3.813
local terms energy: -351.369596
where:
bonds (distance) C4'-P energy: -59.154
bonds (distance) P-C4' energy: -65.979
flat angles C4'-P-C4' energy: -71.666
flat angles P-C4'-P energy: -57.583
tors. eta vs tors. theta energy: -96.988
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: 8, replica: 4
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -1066.502981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.502981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.672570 (E_RNA)
where:
Base-Base interactions energy: -769.864
where: short stacking energy: -295.032
Base-Backbone interact. energy: -1.042
local terms energy: -297.766513
where:
bonds (distance) C4'-P energy: -46.744
bonds (distance) P-C4' energy: -65.482
flat angles C4'-P-C4' energy: -61.045
flat angles P-C4'-P energy: -41.957
tors. eta vs tors. theta energy: -82.538
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: 9, replica: 8
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -1044.896447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.896447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.817493 (E_RNA)
where:
Base-Base interactions energy: -745.572
where: short stacking energy: -293.792
Base-Backbone interact. energy: -0.735
local terms energy: -299.510776
where:
bonds (distance) C4'-P energy: -61.115
bonds (distance) P-C4' energy: -42.880
flat angles C4'-P-C4' energy: -59.932
flat angles P-C4'-P energy: -41.417
tors. eta vs tors. theta energy: -94.167
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -948.938406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.938406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.050213 (E_RNA)
where:
Base-Base interactions energy: -697.567
where: short stacking energy: -274.608
Base-Backbone interact. energy: 0.585
local terms energy: -263.068285
where:
bonds (distance) C4'-P energy: -49.778
bonds (distance) P-C4' energy: -45.179
flat angles C4'-P-C4' energy: -68.230
flat angles P-C4'-P energy: -29.637
tors. eta vs tors. theta energy: -70.244
Dist. restrs. and SS energy: 11.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -1284.734150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.734150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.113371 (E_RNA)
where:
Base-Base interactions energy: -907.338
where: short stacking energy: -363.361
Base-Backbone interact. energy: -0.407
local terms energy: -378.368331
where:
bonds (distance) C4'-P energy: -67.272
bonds (distance) P-C4' energy: -69.199
flat angles C4'-P-C4' energy: -70.997
flat angles P-C4'-P energy: -58.039
tors. eta vs tors. theta energy: -112.861
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: 2, replica: 3
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -1298.909974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.909974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.546306 (E_RNA)
where:
Base-Base interactions energy: -932.493
where: short stacking energy: -363.367
Base-Backbone interact. energy: -2.789
local terms energy: -365.264170
where:
bonds (distance) C4'-P energy: -60.081
bonds (distance) P-C4' energy: -74.280
flat angles C4'-P-C4' energy: -71.419
flat angles P-C4'-P energy: -59.497
tors. eta vs tors. theta energy: -99.988
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: 3, replica: 1
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -1248.151135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.151135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.778758 (E_RNA)
where:
Base-Base interactions energy: -892.662
where: short stacking energy: -359.858
Base-Backbone interact. energy: -1.071
local terms energy: -357.045405
where:
bonds (distance) C4'-P energy: -57.196
bonds (distance) P-C4' energy: -67.167
flat angles C4'-P-C4' energy: -72.901
flat angles P-C4'-P energy: -49.716
tors. eta vs tors. theta energy: -110.065
Dist. restrs. and SS energy: 2.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -1201.872182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.872182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.293283 (E_RNA)
where:
Base-Base interactions energy: -858.211
where: short stacking energy: -352.477
Base-Backbone interact. energy: 0.488
local terms energy: -345.570383
where:
bonds (distance) C4'-P energy: -59.075
bonds (distance) P-C4' energy: -68.025
flat angles C4'-P-C4' energy: -75.612
flat angles P-C4'-P energy: -50.065
tors. eta vs tors. theta energy: -92.793
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: 5, replica: 2
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -1200.135886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.135886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.620248 (E_RNA)
where:
Base-Base interactions energy: -840.281
where: short stacking energy: -350.839
Base-Backbone interact. energy: 0.424
local terms energy: -364.763223
where:
bonds (distance) C4'-P energy: -70.982
bonds (distance) P-C4' energy: -65.860
flat angles C4'-P-C4' energy: -76.543
flat angles P-C4'-P energy: -55.800
tors. eta vs tors. theta energy: -95.579
Dist. restrs. and SS energy: 4.484 (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: 6
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -1167.804632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.804632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.026128 (E_RNA)
where:
Base-Base interactions energy: -839.430
where: short stacking energy: -333.725
Base-Backbone interact. energy: -2.308
local terms energy: -328.288681
where:
bonds (distance) C4'-P energy: -62.927
bonds (distance) P-C4' energy: -51.342
flat angles C4'-P-C4' energy: -71.547
flat angles P-C4'-P energy: -48.540
tors. eta vs tors. theta energy: -93.933
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -1114.291373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.291373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.221507 (E_RNA)
where:
Base-Base interactions energy: -805.851
where: short stacking energy: -320.637
Base-Backbone interact. energy: -0.550
local terms energy: -310.820724
where:
bonds (distance) C4'-P energy: -61.580
bonds (distance) P-C4' energy: -49.084
flat angles C4'-P-C4' energy: -65.155
flat angles P-C4'-P energy: -44.723
tors. eta vs tors. theta energy: -90.279
Dist. restrs. and SS energy: 2.930 (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: 4
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -1057.589991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.589991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.782155 (E_RNA)
where:
Base-Base interactions energy: -756.833
where: short stacking energy: -295.825
Base-Backbone interact. energy: -0.220
local terms energy: -302.729605
where:
bonds (distance) C4'-P energy: -55.633
bonds (distance) P-C4' energy: -52.363
flat angles C4'-P-C4' energy: -69.352
flat angles P-C4'-P energy: -36.193
tors. eta vs tors. theta energy: -89.189
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: 9, replica: 8
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -1063.695056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.695056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.825689 (E_RNA)
where:
Base-Base interactions energy: -753.632
where: short stacking energy: -290.879
Base-Backbone interact. energy: -0.732
local terms energy: -312.461776
where:
bonds (distance) C4'-P energy: -46.339
bonds (distance) P-C4' energy: -70.432
flat angles C4'-P-C4' energy: -67.374
flat angles P-C4'-P energy: -46.339
tors. eta vs tors. theta energy: -81.978
Dist. restrs. and SS energy: 3.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -927.151640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.151640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.288636 (E_RNA)
where:
Base-Base interactions energy: -685.235
where: short stacking energy: -268.279
Base-Backbone interact. energy: 1.380
local terms energy: -252.433224
where:
bonds (distance) C4'-P energy: -39.930
bonds (distance) P-C4' energy: -56.675
flat angles C4'-P-C4' energy: -56.283
flat angles P-C4'-P energy: -36.781
tors. eta vs tors. theta energy: -62.764
Dist. restrs. and SS energy: 9.137 (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: 3
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -1317.397884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.397884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.375392 (E_RNA)
where:
Base-Base interactions energy: -940.372
where: short stacking energy: -377.215
Base-Backbone interact. energy: -2.761
local terms energy: -376.242021
where:
bonds (distance) C4'-P energy: -70.615
bonds (distance) P-C4' energy: -76.534
flat angles C4'-P-C4' energy: -74.972
flat angles P-C4'-P energy: -55.598
tors. eta vs tors. theta energy: -98.523
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: 2, replica: 9
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -1247.578446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.578446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.443589 (E_RNA)
where:
Base-Base interactions energy: -892.155
where: short stacking energy: -367.985
Base-Backbone interact. energy: -0.182
local terms energy: -357.106678
where:
bonds (distance) C4'-P energy: -50.073
bonds (distance) P-C4' energy: -69.789
flat angles C4'-P-C4' energy: -74.989
flat angles P-C4'-P energy: -56.007
tors. eta vs tors. theta energy: -106.249
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -1239.193522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.193522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.423926 (E_RNA)
where:
Base-Base interactions energy: -883.161
where: short stacking energy: -356.594
Base-Backbone interact. energy: -2.895
local terms energy: -355.367184
where:
bonds (distance) C4'-P energy: -66.505
bonds (distance) P-C4' energy: -57.965
flat angles C4'-P-C4' energy: -73.833
flat angles P-C4'-P energy: -48.858
tors. eta vs tors. theta energy: -108.207
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -1199.605212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.605212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.891482 (E_RNA)
where:
Base-Base interactions energy: -854.777
where: short stacking energy: -342.311
Base-Backbone interact. energy: -1.569
local terms energy: -344.545310
where:
bonds (distance) C4'-P energy: -55.714
bonds (distance) P-C4' energy: -61.329
flat angles C4'-P-C4' energy: -70.717
flat angles P-C4'-P energy: -54.278
tors. eta vs tors. theta energy: -102.508
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -1159.994065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.994065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.225742 (E_RNA)
where:
Base-Base interactions energy: -842.399
where: short stacking energy: -333.954
Base-Backbone interact. energy: -0.681
local terms energy: -320.145135
where:
bonds (distance) C4'-P energy: -53.786
bonds (distance) P-C4' energy: -61.330
flat angles C4'-P-C4' energy: -69.554
flat angles P-C4'-P energy: -42.528
tors. eta vs tors. theta energy: -92.946
Dist. restrs. and SS energy: 3.232 (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: 6
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -1161.088259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.088259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.953055 (E_RNA)
where:
Base-Base interactions energy: -829.195
where: short stacking energy: -339.472
Base-Backbone interact. energy: -0.834
local terms energy: -332.924011
where:
bonds (distance) C4'-P energy: -53.264
bonds (distance) P-C4' energy: -50.299
flat angles C4'-P-C4' energy: -75.545
flat angles P-C4'-P energy: -50.921
tors. eta vs tors. theta energy: -102.896
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -1087.074650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.074650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.772949 (E_RNA)
where:
Base-Base interactions energy: -772.124
where: short stacking energy: -312.576
Base-Backbone interact. energy: -0.260
local terms energy: -318.389064
where:
bonds (distance) C4'-P energy: -59.343
bonds (distance) P-C4' energy: -52.947
flat angles C4'-P-C4' energy: -76.093
flat angles P-C4'-P energy: -40.120
tors. eta vs tors. theta energy: -89.886
Dist. restrs. and SS energy: 3.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -1092.574657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.574657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.004728 (E_RNA)
where:
Base-Base interactions energy: -792.248
where: short stacking energy: -312.834
Base-Backbone interact. energy: 2.099
local terms energy: -304.855088
where:
bonds (distance) C4'-P energy: -50.819
bonds (distance) P-C4' energy: -43.595
flat angles C4'-P-C4' energy: -70.262
flat angles P-C4'-P energy: -49.415
tors. eta vs tors. theta energy: -90.766
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -1039.706464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.706464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.476936 (E_RNA)
where:
Base-Base interactions energy: -767.308
where: short stacking energy: -309.457
Base-Backbone interact. energy: 0.957
local terms energy: -282.126294
where:
bonds (distance) C4'-P energy: -49.878
bonds (distance) P-C4' energy: -41.531
flat angles C4'-P-C4' energy: -61.682
flat angles P-C4'-P energy: -42.997
tors. eta vs tors. theta energy: -86.038
Dist. restrs. and SS energy: 8.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -927.352567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.352567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.227928 (E_RNA)
where:
Base-Base interactions energy: -679.842
where: short stacking energy: -277.322
Base-Backbone interact. energy: -1.728
local terms energy: -255.657800
where:
bonds (distance) C4'-P energy: -39.050
bonds (distance) P-C4' energy: -56.520
flat angles C4'-P-C4' energy: -65.070
flat angles P-C4'-P energy: -33.608
tors. eta vs tors. theta energy: -61.408
Dist. restrs. and SS energy: 9.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -1325.466183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.466183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.544276 (E_RNA)
where:
Base-Base interactions energy: -953.789
where: short stacking energy: -388.666
Base-Backbone interact. energy: -2.089
local terms energy: -371.665893
where:
bonds (distance) C4'-P energy: -61.674
bonds (distance) P-C4' energy: -68.709
flat angles C4'-P-C4' energy: -83.386
flat angles P-C4'-P energy: -47.503
tors. eta vs tors. theta energy: -110.394
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -1264.157060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.157060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.637654 (E_RNA)
where:
Base-Base interactions energy: -896.646
where: short stacking energy: -369.460
Base-Backbone interact. energy: -0.229
local terms energy: -368.762385
where:
bonds (distance) C4'-P energy: -57.146
bonds (distance) P-C4' energy: -67.088
flat angles C4'-P-C4' energy: -80.477
flat angles P-C4'-P energy: -48.354
tors. eta vs tors. theta energy: -115.698
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -1253.489067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.489067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.709210 (E_RNA)
where:
Base-Base interactions energy: -894.674
where: short stacking energy: -358.218
Base-Backbone interact. energy: -1.975
local terms energy: -359.338926
where:
bonds (distance) C4'-P energy: -65.422
bonds (distance) P-C4' energy: -60.034
flat angles C4'-P-C4' energy: -75.622
flat angles P-C4'-P energy: -53.399
tors. eta vs tors. theta energy: -104.863
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -1196.686812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.686812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.673516 (E_RNA)
where:
Base-Base interactions energy: -840.467
where: short stacking energy: -345.531
Base-Backbone interact. energy: -1.370
local terms energy: -356.836848
where:
bonds (distance) C4'-P energy: -62.214
bonds (distance) P-C4' energy: -68.764
flat angles C4'-P-C4' energy: -73.735
flat angles P-C4'-P energy: -52.194
tors. eta vs tors. theta energy: -99.931
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -1193.654295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.654295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.375836 (E_RNA)
where:
Base-Base interactions energy: -843.686
where: short stacking energy: -342.235
Base-Backbone interact. energy: -1.807
local terms energy: -349.882453
where:
bonds (distance) C4'-P energy: -64.646
bonds (distance) P-C4' energy: -62.626
flat angles C4'-P-C4' energy: -75.958
flat angles P-C4'-P energy: -47.390
tors. eta vs tors. theta energy: -99.261
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -1147.975350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.975350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.039496 (E_RNA)
where:
Base-Base interactions energy: -824.716
where: short stacking energy: -341.723
Base-Backbone interact. energy: 4.117
local terms energy: -328.440374
where:
bonds (distance) C4'-P energy: -53.631
bonds (distance) P-C4' energy: -59.287
flat angles C4'-P-C4' energy: -66.508
flat angles P-C4'-P energy: -54.328
tors. eta vs tors. theta energy: -94.686
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: 7, replica: 4
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -1105.760461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.760461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.643098 (E_RNA)
where:
Base-Base interactions energy: -794.686
where: short stacking energy: -325.525
Base-Backbone interact. energy: 0.391
local terms energy: -316.413254
where:
bonds (distance) C4'-P energy: -49.677
bonds (distance) P-C4' energy: -55.857
flat angles C4'-P-C4' energy: -69.486
flat angles P-C4'-P energy: -46.863
tors. eta vs tors. theta energy: -94.531
Dist. restrs. and SS energy: 4.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -1075.804746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.804746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.885715 (E_RNA)
where:
Base-Base interactions energy: -792.580
where: short stacking energy: -322.043
Base-Backbone interact. energy: -0.806
local terms energy: -286.500385
where:
bonds (distance) C4'-P energy: -53.712
bonds (distance) P-C4' energy: -44.337
flat angles C4'-P-C4' energy: -59.123
flat angles P-C4'-P energy: -36.848
tors. eta vs tors. theta energy: -92.481
Dist. restrs. and SS energy: 4.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -1080.170136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.170136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.514061 (E_RNA)
where:
Base-Base interactions energy: -778.557
where: short stacking energy: -313.803
Base-Backbone interact. energy: -1.202
local terms energy: -302.755363
where:
bonds (distance) C4'-P energy: -53.610
bonds (distance) P-C4' energy: -58.943
flat angles C4'-P-C4' energy: -69.674
flat angles P-C4'-P energy: -34.355
tors. eta vs tors. theta energy: -86.173
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: 10, replica: 10
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -929.109983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.109983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.111610 (E_RNA)
where:
Base-Base interactions energy: -689.204
where: short stacking energy: -266.400
Base-Backbone interact. energy: 2.359
local terms energy: -248.267161
where:
bonds (distance) C4'-P energy: -49.122
bonds (distance) P-C4' energy: -48.744
flat angles C4'-P-C4' energy: -53.575
flat angles P-C4'-P energy: -31.879
tors. eta vs tors. theta energy: -64.948
Dist. restrs. and SS energy: 6.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 3 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 46038251
moves confirmed later: 49506766
all moves confirmed: 95545017
percent of confirmed moves: 11.943127
current total energy: -1241.910158
recalc. total energy: -1241.910158
replica 9 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 48466712
moves confirmed later: 52747822
all moves confirmed: 101214534
percent of confirmed moves: 12.651817
current total energy: -1216.034942
recalc. total energy: -1216.034942
replica 5 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 50240800
moves confirmed later: 55015310
all moves confirmed: 105256110
percent of confirmed moves: 13.157014
current total energy: -1124.882788
recalc. total energy: -1124.882788
replica 1 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 46846832
moves confirmed later: 50632738
all moves confirmed: 97479570
percent of confirmed moves: 12.184946
current total energy: -1178.031061
recalc. total energy: -1178.031061
replica 6 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 51291240
moves confirmed later: 56610243
all moves confirmed: 107901483
percent of confirmed moves: 13.487685
current total energy: -1073.220209
recalc. total energy: -1073.220209
replica 2 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 50755259
moves confirmed later: 55810691
all moves confirmed: 106565950
percent of confirmed moves: 13.320744
current total energy: -1081.116542
recalc. total energy: -1081.116542
replica 8 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 54624662
moves confirmed later: 60948022
all moves confirmed: 115572684
percent of confirmed moves: 14.446585
current total energy: -975.895922
recalc. total energy: -975.895922
replica 4 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 51442958
moves confirmed later: 56765815
all moves confirmed: 108208773
percent of confirmed moves: 13.526097
current total energy: -995.914089
recalc. total energy: -995.914089
replica 7 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 46976338
moves confirmed later: 50664149
all moves confirmed: 97640487
percent of confirmed moves: 12.205061
current total energy: -920.681944
recalc. total energy: -920.681944
replica 10 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 58477337
moves confirmed later: 65236558
all moves confirmed: 123713895
percent of confirmed moves: 15.464237
current total energy: -796.415148
recalc. total energy: -796.415148
out arg RESULTS//1/WNV85-siRNA1921-4680d9dc_01
Time of doing 8000000 iterations: 17109.435 seconds